============================================================================= 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 -2.413 -9.753 -8.331 -99.200 -91.000 TYR 18 0.840 1.185 -10.089 0.817 -99.200 -91.000 PHE 28 1.000 -2.775 -5.982 0.651 -99.200 -91.000 TYR 37 0.840 0.192 6.717 6.064 -99.200 -91.000 TRP 44 1.040 9.329 -5.340 1.300 -99.200 -91.000 TRP6 44 1.020 7.433 -6.700 1.652 -99.200 -91.000 TRP 45 1.040 4.871 1.062 -2.056 -99.200 -91.000 TRP6 45 1.020 4.702 3.389 -2.409 -99.200 -91.000 HIS 49 0.900 -5.896 -3.671 5.388 -99.200 -91.000 HIS 58 0.900 5.096 -0.890 -6.752 -99.200 -91.000 TYR 60 0.840 1.044 -10.382 -3.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dl8A11 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2dl8A11 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.65 2dl8A11 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.08 2dl8A11 SER 2 HA 0.00 0.09 0.59 -0.75 4.49 4.42 2dl8A11 SER 2 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.89 2dl8A11 SER 2 HB3 0.00 0.01 0.05 -0.04 3.93 3.96 2dl8A11 SER 3 H -0.00 0.17 0.15 -0.55 8.46 8.23 2dl8A11 SER 3 HA -0.00 0.17 0.90 -0.75 4.49 4.80 2dl8A11 SER 3 HB2 -0.00 0.07 -0.11 -0.04 3.95 3.87 2dl8A11 SER 3 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2dl8A11 GLY 4 H -0.00 0.23 0.02 -0.55 8.43 8.13 2dl8A11 GLY 4 HA2 -0.01 0.00 0.31 -0.51 4.01 3.80 2dl8A11 GLY 4 HA3 -0.01 0.15 0.97 -0.51 4.01 4.60 2dl8A11 SER 5 H -0.02 0.13 -0.01 -0.55 8.46 8.01 2dl8A11 SER 5 HA -0.02 -0.00 0.33 -0.75 4.49 4.04 2dl8A11 SER 5 HB2 -0.06 -0.03 0.07 -0.04 3.95 3.89 2dl8A11 SER 5 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.82 2dl8A11 SER 6 H 0.02 0.10 0.13 -0.55 8.46 8.16 2dl8A11 SER 6 HA 0.02 0.08 0.76 -0.75 4.49 4.60 2dl8A11 SER 6 HB2 0.02 -0.00 0.10 -0.04 3.95 4.03 2dl8A11 SER 6 HB3 0.05 0.03 0.23 -0.04 3.93 4.20 2dl8A11 GLY 7 H 0.03 0.16 0.08 -0.55 8.43 8.14 2dl8A11 GLY 7 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 2dl8A11 GLY 7 HA3 0.05 0.07 0.36 -0.51 4.01 3.98 2dl8A11 GLU 8 H 0.05 0.03 0.14 -0.55 8.60 8.27 2dl8A11 GLU 8 HA 0.06 0.08 0.54 -0.75 4.29 4.22 2dl8A11 GLU 8 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 2dl8A11 GLU 8 HB3 0.04 0.11 0.08 -0.04 1.99 2.18 2dl8A11 GLU 8 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 2dl8A11 GLU 8 HG3 0.03 0.01 0.03 -0.04 2.34 2.38 2dl8A11 PRO 9 HA 0.16 0.27 0.63 -0.51 4.44 4.98 2dl8A11 PRO 9 HB2 0.04 -0.10 -0.03 -0.04 2.28 2.15 2dl8A11 PRO 9 HB3 0.35 -0.00 0.09 -0.04 2.02 2.41 2dl8A11 PRO 9 HG2 0.07 -0.02 0.05 -0.04 2.03 2.09 2dl8A11 PRO 9 HG3 0.16 -0.00 0.05 -0.04 2.03 2.20 2dl8A11 PRO 9 HD2 0.07 0.03 0.22 -0.04 3.68 3.96 2dl8A11 PRO 9 HD3 0.11 0.15 0.20 -0.04 3.65 4.07 2dl8A11 ILE 10 H 0.02 0.52 0.30 -0.55 8.25 8.54 2dl8A11 ILE 10 HA -0.02 0.17 0.94 -0.75 4.18 4.52 2dl8A11 ILE 10 HB -0.11 -0.13 0.07 -0.04 1.89 1.68 2dl8A11 ILE 10 HG12 0.05 0.05 -0.07 -0.04 1.49 1.48 2dl8A11 ILE 10 HG13 0.10 0.08 -0.14 -0.04 1.21 1.21 2dl8A11 ILE 10 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.67 2dl8A11 ILE 10 HD13 0.23 -0.02 -0.08 -0.04 0.88 0.97 2dl8A11 GLU 11 H -0.07 0.20 0.16 -0.55 8.60 8.35 2dl8A11 GLU 11 HA -0.13 0.09 0.69 -0.75 4.29 4.19 2dl8A11 GLU 11 HB2 -0.06 -0.00 0.19 -0.04 2.09 2.18 2dl8A11 GLU 11 HB3 -0.09 0.03 0.01 -0.04 1.99 1.90 2dl8A11 GLU 11 HG2 -0.07 0.00 -0.02 -0.04 2.34 2.22 2dl8A11 GLU 11 HG3 -0.05 -0.03 -0.05 -0.04 2.34 2.17 2dl8A11 ALA 12 H -0.21 0.78 0.47 -0.55 8.40 8.89 2dl8A11 ALA 12 HA -0.22 0.23 1.05 -0.75 4.34 4.65 2dl8A11 ALA 12 HB3 -0.40 -0.01 -0.21 -0.04 1.41 0.75 2dl8A11 ILE 13 H -0.23 0.32 0.25 -0.55 8.25 8.04 2dl8A11 ILE 13 HA -0.18 0.26 0.98 -0.75 4.18 4.49 2dl8A11 ILE 13 HB -0.16 -0.04 0.06 -0.04 1.89 1.71 2dl8A11 ILE 13 HG12 -0.12 -0.02 -0.18 -0.04 1.49 1.12 2dl8A11 ILE 13 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 2dl8A11 ILE 13 HG23 -0.12 0.08 -0.11 -0.04 0.93 0.74 2dl8A11 ILE 13 HD13 -0.10 0.09 -0.15 -0.04 0.88 0.68 2dl8A11 ALA 14 H -0.18 0.46 0.04 -0.55 8.40 8.17 2dl8A11 ALA 14 HA -0.28 0.20 0.56 -0.75 4.34 4.06 2dl8A11 ALA 14 HB3 -0.05 -0.02 -0.04 -0.04 1.41 1.26 2dl8A11 LYS 15 H -0.17 0.51 -0.39 -0.55 8.42 7.82 2dl8A11 LYS 15 HA -0.49 0.10 0.39 -0.75 4.32 3.56 2dl8A11 LYS 15 HB2 -0.40 -0.22 -0.21 -0.04 1.87 1.01 2dl8A11 LYS 15 HB3 -1.94 0.04 -0.07 -0.04 1.79 -0.22 2dl8A11 LYS 15 HG2 -0.39 -0.02 -0.12 -0.04 1.46 0.89 2dl8A11 LYS 15 HG3 -0.29 -0.05 -0.40 -0.04 1.46 0.68 2dl8A11 LYS 15 HD2 -0.16 -0.00 -0.08 -0.04 1.69 1.40 2dl8A11 LYS 15 HD3 -0.13 0.25 0.00 -0.04 1.68 1.76 2dl8A11 LYS 15 HE2 0.12 -0.01 -0.00 -0.04 2.99 3.06 2dl8A11 LYS 15 HE3 -0.72 -0.03 -0.02 -0.04 2.99 2.17 2dl8A11 PHE 16 H 0.10 0.25 -0.02 -0.55 8.34 8.12 2dl8A11 PHE 16 HA 0.12 0.11 0.63 -0.75 4.62 4.72 2dl8A11 PHE 16 HB2 0.31 0.00 -0.13 -0.04 3.15 3.29 2dl8A11 PHE 16 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 2dl8A11 PHE 16 HD2 -0.22 -0.04 -0.04 -0.04 7.28 6.94 2dl8A11 PHE 16 HE2 -0.16 0.11 0.00 -0.04 7.38 7.30 2dl8A11 PHE 16 HZ -0.10 -0.00 -0.03 -0.04 7.32 7.15 2dl8A11 ASP 17 H 0.26 0.15 0.13 -0.55 8.40 8.40 2dl8A11 ASP 17 HA 0.20 -0.04 0.49 -0.75 4.63 4.52 2dl8A11 ASP 17 HB2 0.08 0.04 0.21 -0.04 2.71 3.00 2dl8A11 ASP 17 HB3 0.07 0.11 0.17 -0.04 2.70 3.01 2dl8A11 TYR 18 H -0.07 0.19 0.30 -0.55 8.29 8.16 2dl8A11 TYR 18 HA -0.26 0.14 0.94 -0.75 4.56 4.63 2dl8A11 TYR 18 HB2 -0.25 0.08 0.06 -0.04 3.06 2.91 2dl8A11 TYR 18 HB3 -1.71 -0.03 0.11 -0.04 2.98 1.31 2dl8A11 TYR 18 HD2 -1.32 0.07 -0.16 -0.04 7.15 5.70 2dl8A11 TYR 18 HE2 -0.33 -0.07 -0.08 -0.04 6.85 6.33 2dl8A11 VAL 19 H -1.08 0.18 0.14 -0.55 8.24 6.93 2dl8A11 VAL 19 HA -0.23 0.06 0.98 -0.75 4.13 4.19 2dl8A11 VAL 19 HB -0.19 0.05 -0.13 -0.04 2.12 1.81 2dl8A11 VAL 19 HG13 -0.31 -0.01 0.03 -0.04 0.97 0.64 2dl8A11 VAL 19 HG23 -0.11 0.03 -0.23 -0.04 0.95 0.61 2dl8A11 GLY 20 H -0.07 0.09 -0.43 -0.55 8.43 7.47 2dl8A11 GLY 20 HA2 0.18 -0.10 0.18 -0.51 4.01 3.76 2dl8A11 GLY 20 HA3 0.03 0.16 -0.25 -0.51 4.01 3.44 2dl8A11 ARG 21 H 0.07 0.09 0.28 -0.55 8.46 8.35 2dl8A11 ARG 21 HA -0.05 0.08 0.34 -0.75 4.34 3.96 2dl8A11 ARG 21 HB2 0.06 -0.11 0.15 -0.04 1.90 1.95 2dl8A11 ARG 21 HB3 0.00 0.00 0.04 -0.04 1.80 1.80 2dl8A11 ARG 21 HG2 -0.11 0.07 0.11 -0.04 1.67 1.70 2dl8A11 ARG 21 HG3 -0.01 -0.02 0.14 -0.04 1.67 1.75 2dl8A11 ARG 21 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 2dl8A11 ARG 21 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 2dl8A11 THR 22 H 0.01 -0.05 -0.21 -0.55 8.28 7.49 2dl8A11 THR 22 HA -0.01 0.29 0.88 -0.75 4.39 4.79 2dl8A11 THR 22 HB -0.03 -0.07 0.15 -0.04 4.32 4.33 2dl8A11 THR 22 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.02 2dl8A11 ALA 23 H -0.02 0.12 0.13 -0.55 8.40 8.09 2dl8A11 ALA 23 HA 0.00 0.15 0.37 -0.75 4.34 4.10 2dl8A11 ALA 23 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2dl8A11 ARG 24 H -0.04 -0.05 -0.15 -0.55 8.46 7.66 2dl8A11 ARG 24 HA -0.03 0.12 0.42 -0.75 4.34 4.09 2dl8A11 ARG 24 HB2 -0.12 -0.10 0.08 -0.04 1.90 1.72 2dl8A11 ARG 24 HB3 -0.16 -0.01 -0.05 -0.04 1.80 1.54 2dl8A11 ARG 24 HG2 -0.11 0.01 0.00 -0.04 1.67 1.53 2dl8A11 ARG 24 HG3 -0.06 0.07 0.04 -0.04 1.67 1.68 2dl8A11 ARG 24 HD2 -0.05 -0.11 0.06 -0.04 3.22 3.08 2dl8A11 ARG 24 HD3 -0.08 0.00 0.02 -0.04 3.22 3.13 2dl8A11 GLU 25 H -0.06 -0.10 -0.26 -0.55 8.60 7.63 2dl8A11 GLU 25 HA -0.00 0.03 0.48 -0.75 4.29 4.05 2dl8A11 GLU 25 HB2 0.05 -0.05 0.00 -0.04 2.09 2.05 2dl8A11 GLU 25 HB3 0.18 0.05 0.11 -0.04 1.99 2.29 2dl8A11 GLU 25 HG2 -0.04 0.05 0.01 -0.04 2.34 2.31 2dl8A11 GLU 25 HG3 -0.20 -0.06 0.02 -0.04 2.34 2.06 2dl8A11 LEU 26 H 0.12 0.24 0.26 -0.55 8.37 8.44 2dl8A11 LEU 26 HA 0.06 0.27 0.93 -0.75 4.35 4.86 2dl8A11 LEU 26 HB2 0.18 -0.03 -0.03 -0.04 1.64 1.73 2dl8A11 LEU 26 HB3 0.09 0.01 -0.05 -0.04 1.64 1.65 2dl8A11 LEU 26 HG 0.10 -0.05 -0.26 -0.04 1.64 1.40 2dl8A11 LEU 26 HD13 0.15 -0.04 -0.28 -0.04 0.93 0.71 2dl8A11 LEU 26 HD23 0.11 0.08 -0.28 -0.04 0.89 0.76 2dl8A11 SER 27 H -0.01 0.28 0.14 -0.55 8.46 8.33 2dl8A11 SER 27 HA -0.25 0.11 0.94 -0.75 4.49 4.54 2dl8A11 SER 27 HB2 -0.09 0.10 0.16 -0.04 3.95 4.07 2dl8A11 SER 27 HB3 -0.05 0.01 0.10 -0.04 3.93 3.95 2dl8A11 PHE 28 H -0.71 0.59 0.31 -0.55 8.34 7.97 2dl8A11 PHE 28 HA -0.07 0.16 0.80 -0.75 4.62 4.76 2dl8A11 PHE 28 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.13 2dl8A11 PHE 28 HB3 -0.65 0.04 -0.17 -0.04 3.06 2.24 2dl8A11 PHE 28 HD2 -0.10 -0.03 -0.40 -0.04 7.28 6.70 2dl8A11 PHE 28 HE2 0.02 0.06 0.02 -0.04 7.38 7.44 2dl8A11 PHE 28 HZ -0.14 -0.05 -0.02 -0.04 7.32 7.07 2dl8A11 LYS 29 H 0.30 0.17 0.16 -0.55 8.42 8.50 2dl8A11 LYS 29 HA 0.16 0.11 1.00 -0.75 4.32 4.84 2dl8A11 LYS 29 HB2 0.12 -0.01 0.07 -0.04 1.87 2.02 2dl8A11 LYS 29 HB3 0.10 0.07 0.05 -0.04 1.79 1.96 2dl8A11 LYS 29 HG2 0.07 0.03 -0.02 -0.04 1.46 1.49 2dl8A11 LYS 29 HG3 0.07 0.07 -0.10 -0.04 1.46 1.45 2dl8A11 LYS 29 HD2 0.07 0.06 -0.19 -0.04 1.69 1.60 2dl8A11 LYS 29 HD3 0.15 -0.16 -0.16 -0.04 1.68 1.47 2dl8A11 LYS 29 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 2dl8A11 LYS 29 HE3 0.06 0.02 -0.04 -0.04 2.99 2.99 2dl8A11 LYS 30 H 0.15 0.06 0.09 -0.55 8.42 8.17 2dl8A11 LYS 30 HA 0.10 0.06 0.01 -0.75 4.32 3.72 2dl8A11 LYS 30 HB2 0.14 -0.28 0.07 -0.04 1.87 1.76 2dl8A11 LYS 30 HB3 0.08 0.00 0.08 -0.04 1.79 1.91 2dl8A11 LYS 30 HG2 -0.00 0.00 -0.24 -0.04 1.46 1.18 2dl8A11 LYS 30 HG3 -0.06 0.21 -0.37 -0.04 1.46 1.20 2dl8A11 LYS 30 HD2 0.14 0.06 0.14 -0.04 1.69 1.99 2dl8A11 LYS 30 HD3 0.08 -0.10 0.02 -0.04 1.68 1.65 2dl8A11 LYS 30 HE2 -0.06 0.11 0.04 -0.04 2.99 3.04 2dl8A11 LYS 30 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 2dl8A11 GLY 31 H -0.03 0.48 0.18 -0.55 8.43 8.51 2dl8A11 GLY 31 HA2 -0.05 0.02 0.38 -0.51 4.01 3.85 2dl8A11 GLY 31 HA3 -0.01 0.14 0.70 -0.51 4.01 4.33 2dl8A11 ALA 32 H 0.04 0.43 -0.53 -0.55 8.40 7.79 2dl8A11 ALA 32 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 2dl8A11 ALA 32 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 2dl8A11 SER 33 H -0.02 0.05 0.23 -0.55 8.46 8.18 2dl8A11 SER 33 HA -0.09 0.17 0.66 -0.75 4.49 4.48 2dl8A11 SER 33 HB2 -0.04 0.01 0.18 -0.04 3.95 4.05 2dl8A11 SER 33 HB3 -0.04 -0.07 0.12 -0.04 3.93 3.90 2dl8A11 LEU 34 H -0.15 0.66 0.36 -0.55 8.37 8.69 2dl8A11 LEU 34 HA -0.08 0.14 0.98 -0.75 4.35 4.64 2dl8A11 LEU 34 HB2 -0.31 -0.05 -0.11 -0.04 1.64 1.13 2dl8A11 LEU 34 HB3 -0.24 0.02 -0.09 -0.04 1.64 1.28 2dl8A11 LEU 34 HG -0.25 0.09 -0.59 -0.04 1.64 0.86 2dl8A11 LEU 34 HD13 -0.89 -0.03 -0.23 -0.04 0.93 -0.27 2dl8A11 LEU 34 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 2dl8A11 LEU 35 H -0.12 0.32 0.24 -0.55 8.37 8.26 2dl8A11 LEU 35 HA -0.18 0.18 0.83 -0.75 4.35 4.43 2dl8A11 LEU 35 HB2 -0.10 -0.00 0.06 -0.04 1.64 1.56 2dl8A11 LEU 35 HB3 -0.30 -0.09 0.04 -0.04 1.64 1.25 2dl8A11 LEU 35 HG -0.13 0.04 -0.07 -0.04 1.64 1.44 2dl8A11 LEU 35 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 2dl8A11 LEU 35 HD23 0.12 -0.00 -0.07 -0.04 0.89 0.90 2dl8A11 LEU 36 H -0.21 0.40 0.21 -0.55 8.37 8.22 2dl8A11 LEU 36 HA -0.19 0.07 0.89 -0.75 4.35 4.37 2dl8A11 LEU 36 HB2 -0.17 0.02 0.14 -0.04 1.64 1.59 2dl8A11 LEU 36 HB3 0.11 -0.07 -0.08 -0.04 1.64 1.55 2dl8A11 LEU 36 HG -0.41 0.16 -0.20 -0.04 1.64 1.15 2dl8A11 LEU 36 HD13 -1.61 -0.01 -0.18 -0.04 0.93 -0.91 2dl8A11 LEU 36 HD23 -0.29 -0.00 -0.36 -0.04 0.89 0.20 2dl8A11 TYR 37 H 0.09 0.39 0.26 -0.55 8.29 8.47 2dl8A11 TYR 37 HA 0.10 0.18 0.97 -0.75 4.56 5.06 2dl8A11 TYR 37 HB2 0.10 0.23 0.26 -0.04 3.06 3.60 2dl8A11 TYR 37 HB3 0.07 -0.03 0.05 -0.04 2.98 3.03 2dl8A11 TYR 37 HD2 0.06 0.10 -0.10 -0.04 7.15 7.17 2dl8A11 TYR 37 HE2 0.04 0.03 -0.23 -0.04 6.85 6.64 2dl8A11 GLN 38 H 0.31 0.36 0.35 -0.55 8.47 8.94 2dl8A11 GLN 38 HA 0.13 0.16 0.64 -0.75 4.36 4.54 2dl8A11 GLN 38 HB2 0.02 0.03 -0.05 -0.04 2.15 2.12 2dl8A11 GLN 38 HB3 0.10 0.16 -0.08 -0.04 2.02 2.16 2dl8A11 GLN 38 HG2 0.18 -0.01 0.03 -0.04 2.40 2.56 2dl8A11 GLN 38 HG3 0.08 -0.06 -0.07 -0.04 2.39 2.30 2dl8A11 GLN 38 HE21 0.10 -0.01 -0.05 -0.04 6.97 6.97 2dl8A11 GLN 38 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 2dl8A11 ARG 39 H -0.22 0.23 0.08 -0.55 8.46 7.99 2dl8A11 ARG 39 HA -1.12 -0.03 0.64 -0.75 4.34 3.07 2dl8A11 ARG 39 HB2 -1.53 0.01 0.10 -0.04 1.90 0.44 2dl8A11 ARG 39 HB3 -0.50 0.01 0.16 -0.04 1.80 1.43 2dl8A11 ARG 39 HG2 -0.49 -0.06 -0.10 -0.04 1.67 0.97 2dl8A11 ARG 39 HG3 -0.60 -0.01 -0.26 -0.04 1.67 0.75 2dl8A11 ARG 39 HD2 -2.21 0.15 0.14 -0.04 3.22 1.25 2dl8A11 ARG 39 HD3 -1.65 -0.08 0.02 -0.04 3.22 1.46 2dl8A11 ALA 40 H -0.13 0.04 0.22 -0.55 8.40 7.99 2dl8A11 ALA 40 HA -0.04 0.06 0.25 -0.75 4.34 3.86 2dl8A11 ALA 40 HB3 0.06 -0.03 -0.17 -0.04 1.41 1.24 2dl8A11 SER 41 H -0.12 0.44 -0.22 -0.55 8.46 8.02 2dl8A11 SER 41 HA -0.06 0.21 0.49 -0.75 4.49 4.38 2dl8A11 SER 41 HB2 0.14 0.15 -0.32 -0.04 3.95 3.87 2dl8A11 SER 41 HB3 0.29 -0.12 -0.16 -0.04 3.93 3.90 2dl8A11 ASP 42 H -0.05 0.19 0.13 -0.55 8.40 8.12 2dl8A11 ASP 42 HA -0.17 0.14 0.43 -0.75 4.63 4.27 2dl8A11 ASP 42 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 2dl8A11 ASP 42 HB3 -0.09 0.05 0.09 -0.04 2.70 2.70 2dl8A11 ASP 43 H -0.07 0.03 -0.32 -0.55 8.40 7.48 2dl8A11 ASP 43 HA -0.16 0.22 0.88 -0.75 4.63 4.81 2dl8A11 ASP 43 HB2 -0.17 0.01 -0.04 -0.04 2.71 2.46 2dl8A11 ASP 43 HB3 -0.52 0.01 0.08 -0.04 2.70 2.22 2dl8A11 TRP 44 H -0.02 0.60 -0.33 -0.55 7.97 7.67 2dl8A11 TRP 44 HA 0.15 0.15 0.54 -0.75 4.62 4.71 2dl8A11 TRP 44 HB2 -0.02 -0.09 -0.18 -0.04 3.23 2.90 2dl8A11 TRP 44 HB3 0.04 0.03 0.03 -0.04 3.23 3.29 2dl8A11 TRP 44 HD1 0.00 -0.07 -0.22 -0.04 7.22 6.89 2dl8A11 TRP 44 HE1 0.03 -0.01 -0.06 -0.04 10.20 10.12 2dl8A11 TRP 44 HE3 0.07 -0.08 -0.25 -0.04 7.59 7.29 2dl8A11 TRP 44 HZ2 0.05 -0.00 -0.01 -0.04 7.44 7.45 2dl8A11 TRP 44 HZ3 -0.07 -0.01 -0.11 -0.04 7.13 6.90 2dl8A11 TRP 44 HH2 0.07 -0.02 0.00 -0.04 7.19 7.20 2dl8A11 TRP 45 H 0.58 0.08 0.31 -0.55 7.97 8.40 2dl8A11 TRP 45 HA 0.13 -0.03 0.99 -0.75 4.62 4.96 2dl8A11 TRP 45 HB2 0.11 0.13 -0.02 -0.04 3.23 3.40 2dl8A11 TRP 45 HB3 0.05 -0.04 -0.02 -0.04 3.23 3.19 2dl8A11 TRP 45 HD1 0.15 -0.07 -0.45 -0.04 7.22 6.81 2dl8A11 TRP 45 HE1 0.61 0.02 -0.07 -0.04 10.20 10.72 2dl8A11 TRP 45 HE3 0.03 -0.10 -0.22 -0.04 7.59 7.26 2dl8A11 TRP 45 HZ2 0.13 0.03 -0.04 -0.04 7.44 7.52 2dl8A11 TRP 45 HZ3 0.03 0.04 -0.21 -0.04 7.13 6.94 2dl8A11 TRP 45 HH2 0.04 0.05 -0.07 -0.04 7.19 7.17 2dl8A11 GLU 46 H 0.40 0.34 0.27 -0.55 8.60 9.06 2dl8A11 GLU 46 HA 0.18 0.40 1.16 -0.75 4.29 5.27 2dl8A11 GLU 46 HB2 0.17 0.04 0.36 -0.04 2.09 2.61 2dl8A11 GLU 46 HB3 0.16 0.05 0.14 -0.04 1.99 2.30 2dl8A11 GLU 46 HG2 0.09 0.11 -0.15 -0.04 2.34 2.35 2dl8A11 GLU 46 HG3 0.06 -0.09 -0.10 -0.04 2.34 2.17 2dl8A11 GLY 47 H 0.13 0.30 0.06 -0.55 8.43 8.38 2dl8A11 GLY 47 HA2 -0.45 0.08 0.82 -0.51 4.01 3.95 2dl8A11 GLY 47 HA3 -0.23 0.35 0.50 -0.51 4.01 4.13 2dl8A11 ARG 48 H -0.24 0.41 0.22 -0.55 8.46 8.29 2dl8A11 ARG 48 HA 0.12 0.38 0.86 -0.75 4.34 4.95 2dl8A11 ARG 48 HB2 0.33 0.07 -0.22 -0.04 1.90 2.04 2dl8A11 ARG 48 HB3 0.11 -0.03 -0.03 -0.04 1.80 1.81 2dl8A11 ARG 48 HG2 0.08 -0.13 -0.22 -0.04 1.67 1.35 2dl8A11 ARG 48 HG3 0.12 0.04 -0.26 -0.04 1.67 1.53 2dl8A11 ARG 48 HD2 0.08 0.03 -0.09 -0.04 3.22 3.19 2dl8A11 ARG 48 HD3 0.17 0.07 -0.11 -0.04 3.22 3.31 2dl8A11 HIS 49 H 0.14 0.69 0.26 -0.55 8.41 8.95 2dl8A11 HIS 49 HA 0.01 0.13 0.94 -0.75 4.63 4.95 2dl8A11 HIS 49 HB2 0.07 0.02 -0.15 -0.04 3.26 3.17 2dl8A11 HIS 49 HB3 0.10 0.06 0.06 -0.04 3.20 3.37 2dl8A11 HIS 49 HD2 0.09 -0.04 -0.08 -0.04 6.97 6.90 2dl8A11 HIS 49 HE1 0.14 -0.14 0.09 -0.04 7.75 7.80 2dl8A11 ASN 50 H -0.24 0.21 0.13 -0.55 8.53 8.09 2dl8A11 ASN 50 HA -0.15 0.03 0.34 -0.75 4.76 4.23 2dl8A11 ASN 50 HB2 -0.43 -0.01 0.06 -0.04 2.88 2.45 2dl8A11 ASN 50 HB3 -0.32 0.15 -0.15 -0.04 2.79 2.44 2dl8A11 ASN 50 HD21 -0.01 0.04 0.06 -0.04 7.03 7.08 2dl8A11 ASN 50 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 2dl8A11 GLY 51 H -0.02 -0.03 -0.38 -0.55 8.43 7.46 2dl8A11 GLY 51 HA2 0.03 -0.03 0.21 -0.51 4.01 3.71 2dl8A11 GLY 51 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 2dl8A11 ILE 52 H 0.07 -0.11 -0.22 -0.55 8.25 7.44 2dl8A11 ILE 52 HA 0.07 0.15 0.86 -0.75 4.18 4.50 2dl8A11 ILE 52 HB 0.16 0.01 0.14 -0.04 1.89 2.16 2dl8A11 ILE 52 HG12 0.06 0.02 -0.07 -0.04 1.49 1.46 2dl8A11 ILE 52 HG13 0.05 0.05 -0.71 -0.04 1.21 0.56 2dl8A11 ILE 52 HG23 0.09 0.00 -0.11 -0.04 0.93 0.87 2dl8A11 ILE 52 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.90 2dl8A11 ASP 53 H 0.07 0.18 0.13 -0.55 8.40 8.24 2dl8A11 ASP 53 HA 0.14 0.23 0.93 -0.75 4.63 5.17 2dl8A11 ASP 53 HB2 0.12 0.06 0.08 -0.04 2.71 2.93 2dl8A11 ASP 53 HB3 0.10 -0.07 0.07 -0.04 2.70 2.76 2dl8A11 GLY 54 H 0.11 0.29 0.20 -0.55 8.43 8.49 2dl8A11 GLY 54 HA2 0.04 0.01 0.54 -0.51 4.01 4.09 2dl8A11 GLY 54 HA3 0.06 0.28 0.41 -0.51 4.01 4.24 2dl8A11 LEU 55 H 0.02 0.64 0.24 -0.55 8.37 8.72 2dl8A11 LEU 55 HA 0.13 0.47 1.11 -0.75 4.35 5.30 2dl8A11 LEU 55 HB2 -0.21 -0.09 -0.10 -0.04 1.64 1.20 2dl8A11 LEU 55 HB3 -0.07 -0.09 0.03 -0.04 1.64 1.47 2dl8A11 LEU 55 HG -0.12 0.02 -0.20 -0.04 1.64 1.29 2dl8A11 LEU 55 HD13 -0.59 -0.02 -0.08 -0.04 0.93 0.20 2dl8A11 LEU 55 HD23 -0.03 0.05 0.01 -0.04 0.89 0.89 2dl8A11 ILE 56 H 0.39 0.24 0.26 -0.55 8.25 8.59 2dl8A11 ILE 56 HA 0.28 0.23 0.86 -0.75 4.18 4.79 2dl8A11 ILE 56 HB 0.21 -0.11 -0.11 -0.04 1.89 1.84 2dl8A11 ILE 56 HG12 0.13 0.08 -0.22 -0.04 1.49 1.43 2dl8A11 ILE 56 HG13 0.16 -0.07 -0.84 -0.04 1.21 0.42 2dl8A11 ILE 56 HG23 -0.10 0.04 -0.26 -0.04 0.93 0.57 2dl8A11 ILE 56 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.53 2dl8A11 PRO 57 HA -0.21 0.17 0.41 -0.51 4.44 4.31 2dl8A11 PRO 57 HB2 0.01 -0.19 0.02 -0.04 2.28 2.08 2dl8A11 PRO 57 HB3 -0.42 0.11 0.10 -0.04 2.02 1.77 2dl8A11 PRO 57 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2dl8A11 PRO 57 HG3 -1.56 0.09 0.06 -0.04 2.03 0.58 2dl8A11 PRO 57 HD2 0.23 0.16 0.16 -0.04 3.68 4.20 2dl8A11 PRO 57 HD3 0.01 0.14 0.11 -0.04 3.65 3.87 2dl8A11 HIS 58 H 0.08 0.22 -0.02 -0.55 8.41 8.15 2dl8A11 HIS 58 HA 0.07 0.14 0.40 -0.75 4.63 4.49 2dl8A11 HIS 58 HB2 0.41 0.03 -0.02 -0.04 3.26 3.65 2dl8A11 HIS 58 HB3 0.07 0.01 0.06 -0.04 3.20 3.31 2dl8A11 HIS 58 HD2 0.05 -0.02 -0.03 -0.04 6.97 6.92 2dl8A11 HIS 58 HE1 0.23 -0.01 0.03 -0.04 7.75 7.96 2dl8A11 GLN 59 H 0.10 -0.05 -0.32 -0.55 8.47 7.67 2dl8A11 GLN 59 HA 0.05 0.22 0.64 -0.75 4.36 4.53 2dl8A11 GLN 59 HB2 0.23 -0.06 0.04 -0.04 2.15 2.32 2dl8A11 GLN 59 HB3 -0.05 0.05 0.01 -0.04 2.02 1.98 2dl8A11 GLN 59 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.30 2dl8A11 GLN 59 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 2dl8A11 GLN 59 HE21 0.05 -0.02 -0.05 -0.04 6.97 6.91 2dl8A11 GLN 59 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 2dl8A11 TYR 60 H 0.33 0.06 -0.30 -0.55 8.29 7.83 2dl8A11 TYR 60 HA 0.23 0.20 0.78 -0.75 4.56 5.02 2dl8A11 TYR 60 HB2 0.20 0.03 0.08 -0.04 3.06 3.33 2dl8A11 TYR 60 HB3 0.42 0.08 0.21 -0.04 2.98 3.66 2dl8A11 TYR 60 HD2 0.26 -0.05 -0.13 -0.04 7.15 7.19 2dl8A11 TYR 60 HE2 0.13 0.02 -0.07 -0.04 6.85 6.89 2dl8A11 ILE 61 H -0.10 0.35 -0.65 -0.55 8.25 7.30 2dl8A11 ILE 61 HA -0.25 0.18 0.67 -0.75 4.18 4.03 2dl8A11 ILE 61 HB -0.38 -0.05 -0.19 -0.04 1.89 1.22 2dl8A11 ILE 61 HG12 -0.25 0.02 -0.36 -0.04 1.49 0.87 2dl8A11 ILE 61 HG13 -0.21 -0.12 -0.01 -0.04 1.21 0.82 2dl8A11 ILE 61 HG23 -0.32 -0.04 -0.36 -0.04 0.93 0.17 2dl8A11 ILE 61 HD13 -0.65 -0.02 -0.43 -0.04 0.88 -0.26 2dl8A11 VAL 62 H -0.28 0.51 0.18 -0.55 8.24 8.10 2dl8A11 VAL 62 HA -0.28 0.22 0.96 -0.75 4.13 4.27 2dl8A11 VAL 62 HB -0.18 -0.07 0.17 -0.04 2.12 2.00 2dl8A11 VAL 62 HG13 -0.12 0.02 -0.13 -0.04 0.97 0.70 2dl8A11 VAL 62 HG23 -0.19 0.02 -0.17 -0.04 0.95 0.56 2dl8A11 VAL 63 H -0.33 0.23 0.01 -0.55 8.24 7.61 2dl8A11 VAL 63 HA -0.36 0.03 0.39 -0.75 4.13 3.44 2dl8A11 VAL 63 HB 0.03 -0.00 0.12 -0.04 2.12 2.22 2dl8A11 VAL 63 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.65 2dl8A11 VAL 63 HG23 -0.56 0.00 -0.08 -0.04 0.95 0.27 2dl8A11 GLN 64 H -0.18 0.26 0.27 -0.55 8.47 8.28 2dl8A11 GLN 64 HA -0.07 -0.01 0.48 -0.75 4.36 4.01 2dl8A11 GLN 64 HB2 -0.09 0.14 0.25 -0.04 2.15 2.41 2dl8A11 GLN 64 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.94 2dl8A11 GLN 64 HG2 -0.13 0.06 0.20 -0.04 2.40 2.48 2dl8A11 GLN 64 HG3 -0.10 0.03 0.10 -0.04 2.39 2.38 2dl8A11 GLN 64 HE21 -0.10 -0.02 -0.00 -0.04 6.97 6.81 2dl8A11 GLN 64 HE22 -0.07 -0.03 -0.01 -0.04 7.69 7.54 2dl8A11 ASP 65 H -0.02 0.15 0.24 -0.55 8.40 8.21 2dl8A11 ASP 65 HA 0.01 0.19 0.92 -0.75 4.63 4.99 2dl8A11 ASP 65 HB2 0.03 0.06 -0.08 -0.04 2.71 2.69 2dl8A11 ASP 65 HB3 0.01 -0.03 0.03 -0.04 2.70 2.68 2dl8A11 THR 66 H 0.01 0.22 0.15 -0.55 8.28 8.12 2dl8A11 THR 66 HA -0.00 0.16 0.95 -0.75 4.39 4.75 2dl8A11 THR 66 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 2dl8A11 THR 66 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.08 2dl8A11 SER 67 H 0.00 0.21 0.17 -0.55 8.46 8.30 2dl8A11 SER 67 HA 0.01 0.19 0.98 -0.75 4.49 4.91 2dl8A11 SER 67 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dl8A11 SER 67 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 2dl8A11 GLY 68 H 0.01 0.26 0.20 -0.55 8.43 8.35 2dl8A11 GLY 68 HA2 0.00 0.20 0.73 -0.51 4.01 4.43 2dl8A11 GLY 68 HA3 0.00 0.00 0.30 -0.51 4.01 3.81 2dl8A11 PRO 69 HA 0.00 0.12 0.37 -0.51 4.44 4.43 2dl8A11 PRO 69 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 2dl8A11 PRO 69 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dl8A11 PRO 69 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2dl8A11 PRO 69 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 2dl8A11 PRO 69 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2dl8A11 PRO 69 HD3 0.00 0.16 0.18 -0.04 3.65 3.94 2dl8A11 SER 70 H 0.00 -0.09 -0.84 -0.55 8.46 6.99 2dl8A11 SER 70 HA 0.00 -0.08 0.29 -0.75 4.49 3.95 2dl8A11 SER 70 HB2 0.01 0.06 -0.02 -0.04 3.95 3.95 2dl8A11 SER 70 HB3 0.01 -0.05 0.03 -0.04 3.93 3.87 2dl8A11 SER 71 H 0.00 -0.01 0.16 -0.55 8.46 8.07 2dl8A11 SER 71 HA 0.00 0.03 0.41 -0.75 4.49 4.17 2dl8A11 SER 71 HB2 0.00 -0.04 0.13 -0.04 3.95 4.01 2dl8A11 SER 71 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2dl8A11 GLY 72 H 0.00 0.15 0.12 -0.55 8.43 8.16 2dl8A11 GLY 72 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 2dl8A11 GLY 72 HA3 0.01 0.16 0.24 -0.51 4.01 3.91