============================================================================= 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 -2.485 -9.516 -8.828 -99.200 -91.000 TYR 18 0.840 1.230 -9.953 0.799 -99.200 -91.000 PHE 28 1.000 -2.700 -6.057 0.559 -99.200 -91.000 TYR 37 0.840 0.151 6.651 6.214 -99.200 -91.000 TRP 44 1.040 9.218 -5.459 1.296 -99.200 -91.000 TRP6 44 1.020 7.313 -6.811 1.626 -99.200 -91.000 TRP 45 1.040 4.881 0.920 -2.091 -99.200 -91.000 TRP6 45 1.020 4.716 3.231 -2.536 -99.200 -91.000 HIS 49 0.900 -5.971 -3.563 5.622 -99.200 -91.000 HIS 58 0.900 5.365 -1.164 -6.744 -99.200 -91.000 TYR 60 0.840 1.013 -10.540 -3.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl8A2 GLY 1 HA2 0.01 -0.08 0.19 -0.51 4.01 3.62 2dl8A2 GLY 1 HA3 0.01 -0.02 0.12 -0.51 4.01 3.60 2dl8A2 SER 2 H 0.01 0.14 -0.02 -0.55 8.46 8.04 2dl8A2 SER 2 HA 0.01 0.21 0.94 -0.75 4.49 4.89 2dl8A2 SER 2 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 2dl8A2 SER 2 HB3 0.01 0.04 -0.04 -0.04 3.93 3.89 2dl8A2 SER 3 H 0.01 0.25 -0.07 -0.55 8.46 8.11 2dl8A2 SER 3 HA 0.03 0.01 0.36 -0.75 4.49 4.13 2dl8A2 SER 3 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 2dl8A2 SER 3 HB3 0.03 0.04 0.05 -0.04 3.93 4.00 2dl8A2 GLY 4 H 0.02 0.08 -0.15 -0.55 8.43 7.83 2dl8A2 GLY 4 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2dl8A2 GLY 4 HA3 0.02 0.40 0.62 -0.51 4.01 4.54 2dl8A2 SER 5 H 0.01 0.10 0.10 -0.55 8.46 8.12 2dl8A2 SER 5 HA 0.01 0.26 0.93 -0.75 4.49 4.94 2dl8A2 SER 5 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 2dl8A2 SER 5 HB3 0.01 -0.07 0.17 -0.04 3.93 4.00 2dl8A2 SER 6 H 0.01 0.07 0.11 -0.55 8.46 8.11 2dl8A2 SER 6 HA 0.01 0.18 0.65 -0.75 4.49 4.58 2dl8A2 SER 6 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 2dl8A2 SER 6 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 2dl8A2 GLY 7 H 0.02 0.20 -1.04 -0.55 8.43 7.07 2dl8A2 GLY 7 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 2dl8A2 GLY 7 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 2dl8A2 GLU 8 H 0.05 0.19 0.09 -0.55 8.60 8.38 2dl8A2 GLU 8 HA 0.05 0.26 0.81 -0.75 4.29 4.66 2dl8A2 GLU 8 HB2 0.04 0.00 0.01 -0.04 2.09 2.11 2dl8A2 GLU 8 HB3 0.03 -0.01 -0.24 -0.04 1.99 1.74 2dl8A2 GLU 8 HG2 0.04 -0.09 -0.00 -0.04 2.34 2.25 2dl8A2 GLU 8 HG3 0.04 0.16 -0.27 -0.04 2.34 2.23 2dl8A2 PRO 9 HA 0.15 0.18 0.56 -0.51 4.44 4.83 2dl8A2 PRO 9 HB2 0.06 -0.07 -0.04 -0.04 2.28 2.19 2dl8A2 PRO 9 HB3 0.29 0.01 0.08 -0.04 2.02 2.36 2dl8A2 PRO 9 HG2 0.06 -0.03 0.03 -0.04 2.03 2.06 2dl8A2 PRO 9 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 2dl8A2 PRO 9 HD2 0.06 0.04 0.19 -0.04 3.68 3.93 2dl8A2 PRO 9 HD3 0.10 0.23 0.19 -0.04 3.65 4.12 2dl8A2 ILE 10 H 0.02 0.54 0.27 -0.55 8.25 8.53 2dl8A2 ILE 10 HA -0.02 0.21 0.93 -0.75 4.18 4.55 2dl8A2 ILE 10 HB -0.10 -0.13 0.08 -0.04 1.89 1.70 2dl8A2 ILE 10 HG12 0.06 0.07 -0.10 -0.04 1.49 1.48 2dl8A2 ILE 10 HG13 0.10 0.06 -0.16 -0.04 1.21 1.17 2dl8A2 ILE 10 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.62 2dl8A2 ILE 10 HD13 0.26 -0.02 -0.12 -0.04 0.88 0.96 2dl8A2 GLU 11 H -0.06 0.24 0.14 -0.55 8.60 8.38 2dl8A2 GLU 11 HA -0.11 0.07 0.66 -0.75 4.29 4.16 2dl8A2 GLU 11 HB2 -0.06 0.01 0.22 -0.04 2.09 2.22 2dl8A2 GLU 11 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 2dl8A2 GLU 11 HG2 -0.05 -0.00 -0.01 -0.04 2.34 2.23 2dl8A2 GLU 11 HG3 -0.04 -0.03 -0.05 -0.04 2.34 2.18 2dl8A2 ALA 12 H -0.20 0.57 0.48 -0.55 8.40 8.70 2dl8A2 ALA 12 HA -0.23 0.21 0.96 -0.75 4.34 4.53 2dl8A2 ALA 12 HB3 -0.40 -0.02 -0.13 -0.04 1.41 0.82 2dl8A2 ILE 13 H -0.25 0.31 0.21 -0.55 8.25 7.98 2dl8A2 ILE 13 HA -0.18 0.27 0.97 -0.75 4.18 4.49 2dl8A2 ILE 13 HB -0.15 -0.05 0.06 -0.04 1.89 1.71 2dl8A2 ILE 13 HG12 -0.13 -0.05 -0.41 -0.04 1.49 0.86 2dl8A2 ILE 13 HG13 -0.10 -0.01 -0.07 -0.04 1.21 0.99 2dl8A2 ILE 13 HG23 -0.10 0.08 -0.10 -0.04 0.93 0.76 2dl8A2 ILE 13 HD13 -0.09 0.10 -0.05 -0.04 0.88 0.79 2dl8A2 ALA 14 H -0.20 0.57 0.04 -0.55 8.40 8.27 2dl8A2 ALA 14 HA -0.29 0.15 0.46 -0.75 4.34 3.90 2dl8A2 ALA 14 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.16 2dl8A2 LYS 15 H -0.17 0.54 -0.30 -0.55 8.42 7.94 2dl8A2 LYS 15 HA -0.45 0.13 0.48 -0.75 4.32 3.73 2dl8A2 LYS 15 HB2 -0.41 -0.09 -0.36 -0.04 1.87 0.97 2dl8A2 LYS 15 HB3 -0.92 0.04 -0.16 -0.04 1.79 0.70 2dl8A2 LYS 15 HG2 -1.44 -0.01 -0.06 -0.04 1.46 -0.09 2dl8A2 LYS 15 HG3 -0.49 -0.00 -0.06 -0.04 1.46 0.86 2dl8A2 LYS 15 HD2 -0.22 -0.03 -0.09 -0.04 1.69 1.31 2dl8A2 LYS 15 HD3 -0.29 0.08 -0.26 -0.04 1.68 1.16 2dl8A2 LYS 15 HE2 -0.03 0.34 0.03 -0.04 2.99 3.29 2dl8A2 LYS 15 HE3 0.09 -0.07 -0.02 -0.04 2.99 2.95 2dl8A2 PHE 16 H 0.08 0.26 -0.04 -0.55 8.34 8.09 2dl8A2 PHE 16 HA 0.10 0.11 0.64 -0.75 4.62 4.71 2dl8A2 PHE 16 HB2 0.12 -0.03 -0.06 -0.04 3.15 3.14 2dl8A2 PHE 16 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 2dl8A2 PHE 16 HD2 -0.25 -0.02 0.04 -0.04 7.28 7.00 2dl8A2 PHE 16 HE2 -0.12 0.03 0.01 -0.04 7.38 7.26 2dl8A2 PHE 16 HZ -0.08 -0.02 -0.02 -0.04 7.32 7.15 2dl8A2 ASP 17 H 0.26 0.16 0.13 -0.55 8.40 8.40 2dl8A2 ASP 17 HA 0.17 -0.09 0.49 -0.75 4.63 4.44 2dl8A2 ASP 17 HB2 0.05 0.13 0.11 -0.04 2.71 2.95 2dl8A2 ASP 17 HB3 0.10 -0.08 0.24 -0.04 2.70 2.92 2dl8A2 TYR 18 H -0.13 0.15 0.29 -0.55 8.29 8.04 2dl8A2 TYR 18 HA -0.30 0.17 0.96 -0.75 4.56 4.63 2dl8A2 TYR 18 HB2 -0.30 0.11 0.08 -0.04 3.06 2.90 2dl8A2 TYR 18 HB3 -1.79 -0.03 0.11 -0.04 2.98 1.23 2dl8A2 TYR 18 HD2 -1.04 0.12 -0.03 -0.04 7.15 6.16 2dl8A2 TYR 18 HE2 -0.18 -0.03 -0.05 -0.04 6.85 6.55 2dl8A2 VAL 19 H -1.53 0.19 0.10 -0.55 8.24 6.45 2dl8A2 VAL 19 HA -0.39 0.04 0.88 -0.75 4.13 3.91 2dl8A2 VAL 19 HB -0.26 0.07 -0.17 -0.04 2.12 1.71 2dl8A2 VAL 19 HG13 -0.36 -0.00 0.02 -0.04 0.97 0.58 2dl8A2 VAL 19 HG23 -0.16 0.03 -0.18 -0.04 0.95 0.60 2dl8A2 GLY 20 H -0.20 0.11 -0.32 -0.55 8.43 7.48 2dl8A2 GLY 20 HA2 0.06 -0.08 0.21 -0.51 4.01 3.68 2dl8A2 GLY 20 HA3 -0.00 0.14 -0.14 -0.51 4.01 3.50 2dl8A2 ARG 21 H -0.04 0.07 0.25 -0.55 8.46 8.19 2dl8A2 ARG 21 HA -0.08 0.09 0.36 -0.75 4.34 3.96 2dl8A2 ARG 21 HB2 0.05 -0.10 0.15 -0.04 1.90 1.95 2dl8A2 ARG 21 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 2dl8A2 ARG 21 HG2 -0.08 0.05 0.09 -0.04 1.67 1.69 2dl8A2 ARG 21 HG3 -0.04 0.01 0.14 -0.04 1.67 1.73 2dl8A2 ARG 21 HD2 0.08 -0.03 0.03 -0.04 3.22 3.26 2dl8A2 ARG 21 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2dl8A2 THR 22 H -0.01 -0.02 -0.22 -0.55 8.28 7.48 2dl8A2 THR 22 HA -0.02 0.27 0.89 -0.75 4.39 4.77 2dl8A2 THR 22 HB -0.04 -0.03 0.10 -0.04 4.32 4.31 2dl8A2 THR 22 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.96 2dl8A2 ALA 23 H -0.02 0.14 0.11 -0.55 8.40 8.10 2dl8A2 ALA 23 HA 0.00 0.13 0.32 -0.75 4.34 4.04 2dl8A2 ALA 23 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2dl8A2 ARG 24 H -0.04 -0.05 -0.27 -0.55 8.46 7.55 2dl8A2 ARG 24 HA -0.02 0.09 0.38 -0.75 4.34 4.04 2dl8A2 ARG 24 HB2 -0.11 -0.11 0.04 -0.04 1.90 1.69 2dl8A2 ARG 24 HB3 -0.13 -0.01 -0.06 -0.04 1.80 1.56 2dl8A2 ARG 24 HG2 -0.05 0.07 0.04 -0.04 1.67 1.69 2dl8A2 ARG 24 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 2dl8A2 ARG 24 HD2 -0.14 -0.03 -0.02 -0.04 3.22 2.98 2dl8A2 ARG 24 HD3 -0.10 0.02 -0.03 -0.04 3.22 3.07 2dl8A2 GLU 25 H -0.05 -0.02 -0.22 -0.55 8.60 7.76 2dl8A2 GLU 25 HA 0.05 -0.02 0.53 -0.75 4.29 4.09 2dl8A2 GLU 25 HB2 0.05 -0.04 0.05 -0.04 2.09 2.10 2dl8A2 GLU 25 HB3 0.24 -0.00 0.10 -0.04 1.99 2.29 2dl8A2 GLU 25 HG2 -0.21 -0.04 0.02 -0.04 2.34 2.06 2dl8A2 GLU 25 HG3 0.14 -0.04 0.03 -0.04 2.34 2.44 2dl8A2 LEU 26 H 0.24 0.26 0.25 -0.55 8.37 8.57 2dl8A2 LEU 26 HA 0.12 0.24 0.92 -0.75 4.35 4.88 2dl8A2 LEU 26 HB2 0.24 -0.06 -0.02 -0.04 1.64 1.75 2dl8A2 LEU 26 HB3 0.22 0.04 -0.04 -0.04 1.64 1.82 2dl8A2 LEU 26 HG 0.15 -0.07 -0.24 -0.04 1.64 1.44 2dl8A2 LEU 26 HD13 0.15 0.00 -0.27 -0.04 0.93 0.77 2dl8A2 LEU 26 HD23 0.13 0.09 -0.30 -0.04 0.89 0.76 2dl8A2 SER 27 H 0.07 0.27 0.14 -0.55 8.46 8.39 2dl8A2 SER 27 HA -0.29 -0.01 0.69 -0.75 4.49 4.14 2dl8A2 SER 27 HB2 -0.14 -0.13 0.15 -0.04 3.95 3.79 2dl8A2 SER 27 HB3 -0.00 0.07 0.17 -0.04 3.93 4.12 2dl8A2 PHE 28 H -0.68 0.46 0.25 -0.55 8.34 7.81 2dl8A2 PHE 28 HA -0.10 0.16 0.72 -0.75 4.62 4.65 2dl8A2 PHE 28 HB2 -0.11 -0.05 0.02 -0.04 3.15 2.98 2dl8A2 PHE 28 HB3 -0.58 0.08 -0.19 -0.04 3.06 2.34 2dl8A2 PHE 28 HD2 -0.08 -0.02 -0.40 -0.04 7.28 6.74 2dl8A2 PHE 28 HE2 0.08 0.08 0.05 -0.04 7.38 7.55 2dl8A2 PHE 28 HZ -0.11 -0.06 -0.01 -0.04 7.32 7.09 2dl8A2 LYS 29 H 0.23 0.20 0.15 -0.55 8.42 8.45 2dl8A2 LYS 29 HA 0.13 0.09 1.01 -0.75 4.32 4.80 2dl8A2 LYS 29 HB2 0.10 -0.01 0.09 -0.04 1.87 2.01 2dl8A2 LYS 29 HB3 0.08 0.07 0.03 -0.04 1.79 1.93 2dl8A2 LYS 29 HG2 0.06 -0.02 -0.39 -0.04 1.46 1.07 2dl8A2 LYS 29 HG3 0.06 0.02 -0.05 -0.04 1.46 1.45 2dl8A2 LYS 29 HD2 0.05 -0.08 0.12 -0.04 1.69 1.75 2dl8A2 LYS 29 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 2dl8A2 LYS 29 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 2dl8A2 LYS 29 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 2dl8A2 LYS 30 H 0.15 0.05 0.06 -0.55 8.42 8.13 2dl8A2 LYS 30 HA 0.09 0.03 -0.00 -0.75 4.32 3.69 2dl8A2 LYS 30 HB2 0.14 -0.23 0.03 -0.04 1.87 1.77 2dl8A2 LYS 30 HB3 0.08 -0.00 0.06 -0.04 1.79 1.89 2dl8A2 LYS 30 HG2 0.02 0.00 -0.24 -0.04 1.46 1.20 2dl8A2 LYS 30 HG3 -0.03 0.19 -0.21 -0.04 1.46 1.38 2dl8A2 LYS 30 HD2 0.15 0.20 0.07 -0.04 1.69 2.07 2dl8A2 LYS 30 HD3 0.11 -0.10 0.01 -0.04 1.68 1.66 2dl8A2 LYS 30 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2dl8A2 LYS 30 HE3 0.00 0.07 0.01 -0.04 2.99 3.03 2dl8A2 GLY 31 H -0.03 0.49 0.14 -0.55 8.43 8.49 2dl8A2 GLY 31 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2dl8A2 GLY 31 HA3 -0.00 0.13 0.71 -0.51 4.01 4.34 2dl8A2 ALA 32 H 0.04 0.66 -0.40 -0.55 8.40 8.15 2dl8A2 ALA 32 HA 0.03 -0.02 0.39 -0.75 4.34 3.98 2dl8A2 ALA 32 HB3 0.11 -0.01 0.11 -0.04 1.41 1.58 2dl8A2 SER 33 H 0.01 0.06 0.23 -0.55 8.46 8.22 2dl8A2 SER 33 HA -0.08 0.21 0.77 -0.75 4.49 4.64 2dl8A2 SER 33 HB2 -0.03 0.03 0.15 -0.04 3.95 4.06 2dl8A2 SER 33 HB3 -0.02 -0.07 0.17 -0.04 3.93 3.97 2dl8A2 LEU 34 H -0.15 0.63 0.31 -0.55 8.37 8.62 2dl8A2 LEU 34 HA -0.06 0.16 0.98 -0.75 4.35 4.68 2dl8A2 LEU 34 HB2 -0.30 -0.06 -0.10 -0.04 1.64 1.13 2dl8A2 LEU 34 HB3 -0.21 0.03 -0.10 -0.04 1.64 1.33 2dl8A2 LEU 34 HG -0.24 0.02 -0.66 -0.04 1.64 0.72 2dl8A2 LEU 34 HD13 -0.90 -0.03 -0.22 -0.04 0.93 -0.26 2dl8A2 LEU 34 HD23 -0.20 0.01 -0.19 -0.04 0.89 0.47 2dl8A2 LEU 35 H -0.11 0.37 0.24 -0.55 8.37 8.33 2dl8A2 LEU 35 HA -0.16 0.18 0.86 -0.75 4.35 4.47 2dl8A2 LEU 35 HB2 -0.07 -0.01 0.07 -0.04 1.64 1.58 2dl8A2 LEU 35 HB3 -0.24 -0.08 0.10 -0.04 1.64 1.38 2dl8A2 LEU 35 HG -0.08 0.07 -0.10 -0.04 1.64 1.49 2dl8A2 LEU 35 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2dl8A2 LEU 35 HD23 0.15 0.00 -0.05 -0.04 0.89 0.94 2dl8A2 LEU 36 H -0.19 0.63 0.30 -0.55 8.37 8.56 2dl8A2 LEU 36 HA -0.20 0.03 0.78 -0.75 4.35 4.22 2dl8A2 LEU 36 HB2 -0.13 0.01 0.12 -0.04 1.64 1.60 2dl8A2 LEU 36 HB3 0.16 -0.04 -0.06 -0.04 1.64 1.66 2dl8A2 LEU 36 HG -0.36 0.15 -0.04 -0.04 1.64 1.35 2dl8A2 LEU 36 HD13 -1.29 -0.01 -0.16 -0.04 0.93 -0.57 2dl8A2 LEU 36 HD23 -0.23 -0.02 -0.32 -0.04 0.89 0.27 2dl8A2 TYR 37 H 0.07 0.41 0.30 -0.55 8.29 8.52 2dl8A2 TYR 37 HA 0.09 0.15 0.95 -0.75 4.56 5.00 2dl8A2 TYR 37 HB2 0.09 0.22 0.25 -0.04 3.06 3.58 2dl8A2 TYR 37 HB3 0.07 -0.02 0.03 -0.04 2.98 3.01 2dl8A2 TYR 37 HD2 0.06 0.07 -0.12 -0.04 7.15 7.12 2dl8A2 TYR 37 HE2 0.04 0.01 -0.21 -0.04 6.85 6.65 2dl8A2 GLN 38 H 0.29 0.42 0.39 -0.55 8.47 9.03 2dl8A2 GLN 38 HA 0.14 0.19 0.61 -0.75 4.36 4.55 2dl8A2 GLN 38 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 2dl8A2 GLN 38 HB3 0.09 0.15 -0.08 -0.04 2.02 2.14 2dl8A2 GLN 38 HG2 0.18 0.01 0.03 -0.04 2.40 2.58 2dl8A2 GLN 38 HG3 0.08 -0.05 -0.18 -0.04 2.39 2.20 2dl8A2 GLN 38 HE21 0.14 -0.03 -0.12 -0.04 6.97 6.92 2dl8A2 GLN 38 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 2dl8A2 ARG 39 H -0.15 0.24 0.10 -0.55 8.46 8.09 2dl8A2 ARG 39 HA -0.72 0.05 0.99 -0.75 4.34 3.90 2dl8A2 ARG 39 HB2 -1.20 -0.00 0.03 -0.04 1.90 0.69 2dl8A2 ARG 39 HB3 -0.43 0.01 0.14 -0.04 1.80 1.48 2dl8A2 ARG 39 HG2 -0.52 -0.06 -0.09 -0.04 1.67 0.95 2dl8A2 ARG 39 HG3 -0.57 0.02 -0.15 -0.04 1.67 0.93 2dl8A2 ARG 39 HD2 -2.50 0.13 0.19 -0.04 3.22 0.99 2dl8A2 ARG 39 HD3 -2.42 -0.09 -0.00 -0.04 3.22 0.67 2dl8A2 ALA 40 H -0.11 0.08 -0.03 -0.55 8.40 7.79 2dl8A2 ALA 40 HA -0.03 0.10 0.35 -0.75 4.34 4.01 2dl8A2 ALA 40 HB3 0.05 -0.01 -0.13 -0.04 1.41 1.28 2dl8A2 SER 41 H -0.06 0.30 -0.07 -0.55 8.46 8.08 2dl8A2 SER 41 HA -0.04 0.25 0.56 -0.75 4.49 4.51 2dl8A2 SER 41 HB2 0.32 -0.04 -0.16 -0.04 3.95 4.03 2dl8A2 SER 41 HB3 0.12 -0.18 0.09 -0.04 3.93 3.93 2dl8A2 ASP 42 H -0.04 0.20 0.13 -0.55 8.40 8.14 2dl8A2 ASP 42 HA -0.18 0.17 0.48 -0.75 4.63 4.35 2dl8A2 ASP 42 HB2 -0.07 -0.00 0.03 -0.04 2.71 2.63 2dl8A2 ASP 42 HB3 -0.11 0.05 0.13 -0.04 2.70 2.74 2dl8A2 ASP 43 H -0.07 -0.02 -0.39 -0.55 8.40 7.37 2dl8A2 ASP 43 HA -0.17 0.23 0.83 -0.75 4.63 4.76 2dl8A2 ASP 43 HB2 -0.18 0.02 -0.11 -0.04 2.71 2.39 2dl8A2 ASP 43 HB3 -0.51 0.00 0.06 -0.04 2.70 2.21 2dl8A2 TRP 44 H -0.02 0.46 -0.20 -0.55 7.97 7.66 2dl8A2 TRP 44 HA 0.17 0.20 0.62 -0.75 4.62 4.85 2dl8A2 TRP 44 HB2 -0.02 -0.11 -0.12 -0.04 3.23 2.95 2dl8A2 TRP 44 HB3 0.05 0.04 0.06 -0.04 3.23 3.34 2dl8A2 TRP 44 HD1 0.01 -0.07 -0.21 -0.04 7.22 6.90 2dl8A2 TRP 44 HE1 0.04 0.00 -0.06 -0.04 10.20 10.13 2dl8A2 TRP 44 HE3 0.10 -0.05 -0.29 -0.04 7.59 7.31 2dl8A2 TRP 44 HZ2 0.07 0.01 -0.01 -0.04 7.44 7.46 2dl8A2 TRP 44 HZ3 0.03 -0.02 -0.11 -0.04 7.13 7.00 2dl8A2 TRP 44 HH2 0.12 -0.02 0.00 -0.04 7.19 7.25 2dl8A2 TRP 45 H 0.60 0.11 0.34 -0.55 7.97 8.47 2dl8A2 TRP 45 HA 0.13 0.03 1.01 -0.75 4.62 5.04 2dl8A2 TRP 45 HB2 0.11 0.07 -0.03 -0.04 3.23 3.34 2dl8A2 TRP 45 HB3 0.05 -0.02 0.02 -0.04 3.23 3.24 2dl8A2 TRP 45 HD1 0.14 -0.08 -0.52 -0.04 7.22 6.72 2dl8A2 TRP 45 HE1 0.62 0.01 -0.11 -0.04 10.20 10.68 2dl8A2 TRP 45 HE3 0.03 -0.01 -0.14 -0.04 7.59 7.43 2dl8A2 TRP 45 HZ2 0.13 0.02 -0.07 -0.04 7.44 7.49 2dl8A2 TRP 45 HZ3 0.03 0.03 -0.24 -0.04 7.13 6.90 2dl8A2 TRP 45 HH2 0.04 0.03 -0.11 -0.04 7.19 7.11 2dl8A2 GLU 46 H 0.38 0.71 0.37 -0.55 8.60 9.51 2dl8A2 GLU 46 HA 0.18 0.42 1.15 -0.75 4.29 5.28 2dl8A2 GLU 46 HB2 0.16 -0.08 0.18 -0.04 2.09 2.32 2dl8A2 GLU 46 HB3 0.16 0.08 0.10 -0.04 1.99 2.29 2dl8A2 GLU 46 HG2 0.10 0.13 -0.18 -0.04 2.34 2.34 2dl8A2 GLU 46 HG3 0.06 -0.15 -0.27 -0.04 2.34 1.94 2dl8A2 GLY 47 H 0.12 0.27 0.03 -0.55 8.43 8.30 2dl8A2 GLY 47 HA2 -0.49 0.08 0.96 -0.51 4.01 4.05 2dl8A2 GLY 47 HA3 -0.22 0.19 0.52 -0.51 4.01 4.00 2dl8A2 ARG 48 H -0.31 0.70 0.34 -0.55 8.46 8.64 2dl8A2 ARG 48 HA 0.11 0.38 0.94 -0.75 4.34 5.01 2dl8A2 ARG 48 HB2 0.35 0.06 -0.18 -0.04 1.90 2.08 2dl8A2 ARG 48 HB3 0.07 -0.01 0.03 -0.04 1.80 1.85 2dl8A2 ARG 48 HG2 0.07 -0.12 -0.26 -0.04 1.67 1.32 2dl8A2 ARG 48 HG3 0.12 0.02 -0.26 -0.04 1.67 1.51 2dl8A2 ARG 48 HD2 0.08 0.00 -0.08 -0.04 3.22 3.19 2dl8A2 ARG 48 HD3 0.20 0.08 -0.09 -0.04 3.22 3.37 2dl8A2 HIS 49 H 0.13 0.69 0.24 -0.55 8.41 8.93 2dl8A2 HIS 49 HA 0.01 0.12 0.92 -0.75 4.63 4.92 2dl8A2 HIS 49 HB2 0.06 0.01 -0.16 -0.04 3.26 3.13 2dl8A2 HIS 49 HB3 0.09 0.06 0.06 -0.04 3.20 3.37 2dl8A2 HIS 49 HD2 0.10 -0.06 -0.03 -0.04 6.97 6.94 2dl8A2 HIS 49 HE1 0.10 -0.10 0.04 -0.04 7.75 7.75 2dl8A2 ASN 50 H -0.11 0.21 0.13 -0.55 8.53 8.21 2dl8A2 ASN 50 HA -0.12 0.04 0.34 -0.75 4.76 4.26 2dl8A2 ASN 50 HB2 -0.62 -0.03 -0.11 -0.04 2.88 2.09 2dl8A2 ASN 50 HB3 -0.29 0.17 0.14 -0.04 2.79 2.77 2dl8A2 ASN 50 HD21 -0.13 0.02 0.03 -0.04 7.03 6.90 2dl8A2 ASN 50 HD22 -0.06 -0.01 0.04 -0.04 7.74 7.67 2dl8A2 GLY 51 H -0.01 -0.01 -0.27 -0.55 8.43 7.59 2dl8A2 GLY 51 HA2 0.03 -0.02 0.21 -0.51 4.01 3.73 2dl8A2 GLY 51 HA3 0.00 0.13 0.50 -0.51 4.01 4.14 2dl8A2 ILE 52 H 0.05 -0.10 -0.29 -0.55 8.25 7.35 2dl8A2 ILE 52 HA 0.05 0.14 0.86 -0.75 4.18 4.48 2dl8A2 ILE 52 HB 0.10 0.05 0.12 -0.04 1.89 2.12 2dl8A2 ILE 52 HG12 0.03 0.01 -0.08 -0.04 1.49 1.41 2dl8A2 ILE 52 HG13 0.00 0.02 -0.75 -0.04 1.21 0.44 2dl8A2 ILE 52 HG23 0.07 0.01 -0.11 -0.04 0.93 0.87 2dl8A2 ILE 52 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 2dl8A2 ASP 53 H 0.08 0.17 0.13 -0.55 8.40 8.23 2dl8A2 ASP 53 HA 0.15 0.25 0.92 -0.75 4.63 5.19 2dl8A2 ASP 53 HB2 0.15 0.06 0.07 -0.04 2.71 2.95 2dl8A2 ASP 53 HB3 0.11 -0.07 0.07 -0.04 2.70 2.77 2dl8A2 GLY 54 H 0.12 0.36 0.24 -0.55 8.43 8.60 2dl8A2 GLY 54 HA2 0.05 0.01 0.55 -0.51 4.01 4.11 2dl8A2 GLY 54 HA3 0.08 0.25 0.43 -0.51 4.01 4.25 2dl8A2 LEU 55 H 0.06 0.55 0.30 -0.55 8.37 8.74 2dl8A2 LEU 55 HA 0.15 0.46 1.14 -0.75 4.35 5.34 2dl8A2 LEU 55 HB2 -0.14 -0.08 -0.12 -0.04 1.64 1.26 2dl8A2 LEU 55 HB3 -0.05 -0.09 0.02 -0.04 1.64 1.48 2dl8A2 LEU 55 HG -0.09 0.04 -0.23 -0.04 1.64 1.32 2dl8A2 LEU 55 HD13 -0.51 -0.02 -0.08 -0.04 0.93 0.26 2dl8A2 LEU 55 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2dl8A2 ILE 56 H 0.42 0.25 0.28 -0.55 8.25 8.64 2dl8A2 ILE 56 HA 0.38 0.22 0.84 -0.75 4.18 4.86 2dl8A2 ILE 56 HB 0.22 -0.11 -0.12 -0.04 1.89 1.84 2dl8A2 ILE 56 HG12 0.11 0.09 -0.19 -0.04 1.49 1.45 2dl8A2 ILE 56 HG13 0.17 -0.04 -0.90 -0.04 1.21 0.40 2dl8A2 ILE 56 HG23 -0.12 0.04 -0.24 -0.04 0.93 0.57 2dl8A2 ILE 56 HD13 -0.05 -0.02 -0.30 -0.04 0.88 0.46 2dl8A2 PRO 57 HA -0.27 0.19 0.45 -0.51 4.44 4.30 2dl8A2 PRO 57 HB2 -0.13 -0.19 0.02 -0.04 2.28 1.93 2dl8A2 PRO 57 HB3 -0.53 0.10 0.11 -0.04 2.02 1.66 2dl8A2 PRO 57 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 2dl8A2 PRO 57 HG3 -1.84 0.08 0.06 -0.04 2.03 0.29 2dl8A2 PRO 57 HD2 0.38 0.18 0.18 -0.04 3.68 4.37 2dl8A2 PRO 57 HD3 0.22 0.13 0.12 -0.04 3.65 4.08 2dl8A2 HIS 58 H -0.01 0.26 -0.01 -0.55 8.41 8.10 2dl8A2 HIS 58 HA 0.05 0.17 0.47 -0.75 4.63 4.57 2dl8A2 HIS 58 HB2 0.41 0.01 -0.10 -0.04 3.26 3.54 2dl8A2 HIS 58 HB3 0.04 0.02 0.03 -0.04 3.20 3.24 2dl8A2 HIS 58 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.93 2dl8A2 HIS 58 HE1 0.23 -0.01 0.02 -0.04 7.75 7.94 2dl8A2 GLN 59 H 0.04 -0.05 -0.29 -0.55 8.47 7.62 2dl8A2 GLN 59 HA 0.01 0.26 0.76 -0.75 4.36 4.64 2dl8A2 GLN 59 HB2 0.12 -0.07 0.06 -0.04 2.15 2.22 2dl8A2 GLN 59 HB3 -0.09 0.05 0.00 -0.04 2.02 1.94 2dl8A2 GLN 59 HG2 0.02 -0.03 -0.08 -0.04 2.40 2.27 2dl8A2 GLN 59 HG3 -0.00 0.00 0.01 -0.04 2.39 2.36 2dl8A2 GLN 59 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2dl8A2 GLN 59 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2dl8A2 TYR 60 H 0.20 0.04 -0.30 -0.55 8.29 7.68 2dl8A2 TYR 60 HA 0.12 0.23 0.81 -0.75 4.56 4.98 2dl8A2 TYR 60 HB2 0.05 -0.01 0.08 -0.04 3.06 3.14 2dl8A2 TYR 60 HB3 0.31 0.15 0.23 -0.04 2.98 3.63 2dl8A2 TYR 60 HD2 0.11 -0.01 -0.17 -0.04 7.15 7.03 2dl8A2 TYR 60 HE2 0.10 0.02 -0.07 -0.04 6.85 6.86 2dl8A2 ILE 61 H -0.16 0.34 -0.53 -0.55 8.25 7.36 2dl8A2 ILE 61 HA -0.27 0.07 0.61 -0.75 4.18 3.84 2dl8A2 ILE 61 HB -0.39 -0.03 -0.19 -0.04 1.89 1.23 2dl8A2 ILE 61 HG12 -0.29 0.09 -0.26 -0.04 1.49 0.98 2dl8A2 ILE 61 HG13 -0.27 -0.14 -0.07 -0.04 1.21 0.69 2dl8A2 ILE 61 HG23 -0.34 -0.05 -0.37 -0.04 0.93 0.13 2dl8A2 ILE 61 HD13 -0.64 -0.01 -0.46 -0.04 0.88 -0.28 2dl8A2 VAL 62 H -0.29 0.50 0.15 -0.55 8.24 8.05 2dl8A2 VAL 62 HA -0.28 0.20 0.96 -0.75 4.13 4.25 2dl8A2 VAL 62 HB -0.19 -0.01 0.13 -0.04 2.12 2.01 2dl8A2 VAL 62 HG13 -0.13 0.00 -0.14 -0.04 0.97 0.66 2dl8A2 VAL 62 HG23 -0.22 -0.02 -0.20 -0.04 0.95 0.48 2dl8A2 VAL 63 H -0.28 0.21 0.05 -0.55 8.24 7.67 2dl8A2 VAL 63 HA -0.33 0.04 0.47 -0.75 4.13 3.56 2dl8A2 VAL 63 HB -0.04 0.00 0.10 -0.04 2.12 2.15 2dl8A2 VAL 63 HG13 -0.10 0.03 -0.27 -0.04 0.97 0.57 2dl8A2 VAL 63 HG23 -0.65 0.00 -0.11 -0.04 0.95 0.14 2dl8A2 GLN 64 H -0.17 0.25 0.14 -0.55 8.47 8.15 2dl8A2 GLN 64 HA -0.07 0.06 0.60 -0.75 4.36 4.19 2dl8A2 GLN 64 HB2 -0.08 0.09 0.23 -0.04 2.15 2.34 2dl8A2 GLN 64 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 2dl8A2 GLN 64 HG2 -0.13 0.04 0.07 -0.04 2.40 2.34 2dl8A2 GLN 64 HG3 -0.10 0.06 0.09 -0.04 2.39 2.41 2dl8A2 GLN 64 HE21 -0.12 0.03 -0.09 -0.04 6.97 6.76 2dl8A2 GLN 64 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.49 2dl8A2 ASP 65 H -0.02 0.21 0.18 -0.55 8.40 8.22 2dl8A2 ASP 65 HA 0.00 0.17 0.85 -0.75 4.63 4.89 2dl8A2 ASP 65 HB2 0.03 0.02 -0.08 -0.04 2.71 2.65 2dl8A2 ASP 65 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2dl8A2 THR 66 H 0.01 0.23 0.08 -0.55 8.28 8.04 2dl8A2 THR 66 HA -0.00 0.11 0.87 -0.75 4.39 4.62 2dl8A2 THR 66 HB 0.00 0.05 0.10 -0.04 4.32 4.43 2dl8A2 THR 66 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 2dl8A2 SER 67 H 0.00 0.15 0.10 -0.55 8.46 8.17 2dl8A2 SER 67 HA 0.01 -0.02 0.38 -0.75 4.49 4.11 2dl8A2 SER 67 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 2dl8A2 SER 67 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2dl8A2 GLY 68 H 0.01 0.08 0.18 -0.55 8.43 8.15 2dl8A2 GLY 68 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2dl8A2 GLY 68 HA3 0.01 0.18 0.89 -0.51 4.01 4.58 2dl8A2 PRO 69 HA 0.01 0.13 0.44 -0.51 4.44 4.51 2dl8A2 PRO 69 HB2 0.01 0.02 0.03 -0.04 2.28 2.30 2dl8A2 PRO 69 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2dl8A2 PRO 69 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2dl8A2 PRO 69 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 2dl8A2 PRO 69 HD2 0.01 0.12 0.25 -0.04 3.68 4.01 2dl8A2 PRO 69 HD3 0.01 0.12 0.20 -0.04 3.65 3.93 2dl8A2 SER 70 H 0.01 0.05 -0.27 -0.55 8.46 7.70 2dl8A2 SER 70 HA 0.01 -0.01 0.23 -0.75 4.49 3.96 2dl8A2 SER 70 HB2 0.01 0.03 -0.15 -0.04 3.95 3.80 2dl8A2 SER 70 HB3 0.01 0.14 -0.08 -0.04 3.93 3.96 2dl8A2 SER 71 H 0.01 0.01 -0.38 -0.55 8.46 7.55 2dl8A2 SER 71 HA 0.01 0.21 0.93 -0.75 4.49 4.88 2dl8A2 SER 71 HB2 0.01 -0.09 -0.04 -0.04 3.95 3.79 2dl8A2 SER 71 HB3 0.01 -0.07 -0.05 -0.04 3.93 3.78 2dl8A2 GLY 72 H 0.01 0.22 0.04 -0.55 8.43 8.15 2dl8A2 GLY 72 HA2 0.00 0.09 0.21 -0.51 4.01 3.81 2dl8A2 GLY 72 HA3 0.00 0.10 0.20 -0.51 4.01 3.80