============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 6 1.000 -12.386 -0.403 5.015 -99.200 -91.000 TRP 22 1.040 6.268 18.109 -5.282 -99.200 -91.000 TRP6 22 1.020 3.923 17.691 -5.625 -99.200 -91.000 TRP 26 1.040 8.890 3.312 0.225 -99.200 -91.000 TRP6 26 1.020 9.969 1.822 -1.303 -99.200 -91.000 TYR 28 0.840 0.720 -4.612 -4.336 -99.200 -91.000 HIS 36 0.900 5.233 2.666 -7.547 -99.200 -91.000 PHE 38 1.000 2.587 7.446 -3.189 -99.200 -91.000 TYR 40 0.840 1.057 11.722 1.455 -99.200 -91.000 PHE 50 1.000 1.370 0.804 3.167 -99.200 -91.000 HIS 51 0.900 5.101 7.416 7.145 -99.200 -91.000 HIS 65 0.900 -2.757 -6.315 4.554 -99.200 -91.000 HIS 66 0.900 -7.165 -13.601 6.059 -99.200 -91.000 HIS 67 0.900 -9.803 -6.647 4.334 -99.200 -91.000 HIS 68 0.900 -12.155 -11.117 12.085 -99.200 -91.000 HIS 69 0.900 -16.482 -11.056 4.372 -99.200 -91.000 HIS 70 0.900 -19.070 -14.306 13.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA8 GLU 1 HA 0.02 -0.04 0.07 -0.75 4.29 3.59 2ddjA8 GLU 1 HB2 0.01 0.06 -0.18 -0.04 2.09 1.93 2ddjA8 GLU 1 HB3 0.02 -0.11 -0.39 -0.04 1.99 1.47 2ddjA8 GLU 1 HG2 0.00 0.07 -0.06 -0.04 2.34 2.30 2ddjA8 GLU 1 HG3 -0.01 0.06 -0.22 -0.04 2.34 2.13 2ddjA8 ALA 2 H 0.01 -0.01 -0.04 -0.55 8.40 7.81 2ddjA8 ALA 2 HA -0.01 0.21 0.63 -0.75 4.34 4.42 2ddjA8 ALA 2 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2ddjA8 GLU 3 H -0.10 0.07 0.07 -0.55 8.60 8.09 2ddjA8 GLU 3 HA -0.45 0.25 0.52 -0.75 4.29 3.86 2ddjA8 GLU 3 HB2 -0.19 -0.06 0.05 -0.04 2.09 1.85 2ddjA8 GLU 3 HB3 -0.06 -0.05 -0.09 -0.04 1.99 1.74 2ddjA8 GLU 3 HG2 -0.42 0.09 -0.15 -0.04 2.34 1.82 2ddjA8 GLU 3 HG3 -0.29 -0.00 -0.09 -0.04 2.34 1.92 2ddjA8 ALA 4 H -0.08 -0.04 -0.15 -0.55 8.40 7.58 2ddjA8 ALA 4 HA -0.65 0.13 0.03 -0.75 4.34 3.10 2ddjA8 ALA 4 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 2ddjA8 GLU 5 H -0.01 0.59 -0.29 -0.55 8.60 8.35 2ddjA8 GLU 5 HA -0.02 0.04 0.33 -0.75 4.29 3.88 2ddjA8 GLU 5 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 2ddjA8 GLU 5 HB3 -0.03 -0.03 0.02 -0.04 1.99 1.91 2ddjA8 GLU 5 HG2 0.23 0.13 -0.01 -0.04 2.34 2.65 2ddjA8 GLU 5 HG3 -0.25 -0.04 0.04 -0.04 2.34 2.05 2ddjA8 PHE 6 H -0.01 0.17 -0.24 -0.55 8.34 7.71 2ddjA8 PHE 6 HA -0.02 0.08 0.72 -0.75 4.62 4.64 2ddjA8 PHE 6 HB2 0.01 0.00 0.06 -0.04 3.15 3.18 2ddjA8 PHE 6 HB3 0.09 -0.02 0.11 -0.04 3.06 3.20 2ddjA8 PHE 6 HD2 0.10 0.00 -0.10 -0.04 7.28 7.24 2ddjA8 PHE 6 HE2 0.04 -0.02 -0.02 -0.04 7.38 7.33 2ddjA8 PHE 6 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 2ddjA8 THR 7 H -0.20 0.22 0.02 -0.55 8.28 7.77 2ddjA8 THR 7 HA -0.03 0.08 0.27 -0.75 4.39 3.94 2ddjA8 THR 7 HB -0.15 -0.07 0.05 -0.04 4.32 4.12 2ddjA8 THR 7 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.06 2ddjA8 ASP 8 H 0.08 0.07 0.16 -0.55 8.40 8.17 2ddjA8 ASP 8 HA 0.33 0.15 0.63 -0.75 4.63 4.99 2ddjA8 ASP 8 HB2 0.30 0.01 0.18 -0.04 2.71 3.16 2ddjA8 ASP 8 HB3 0.16 -0.06 0.08 -0.04 2.70 2.83 2ddjA8 ALA 9 H 0.10 0.16 0.19 -0.55 8.40 8.31 2ddjA8 ALA 9 HA 0.11 0.07 0.36 -0.75 4.34 4.12 2ddjA8 ALA 9 HB3 0.18 0.03 0.04 -0.04 1.41 1.62 2ddjA8 CYS 10 H 0.10 -0.02 -0.24 -0.55 8.50 7.79 2ddjA8 CYS 10 HA -0.01 0.08 0.21 -0.75 4.58 4.11 2ddjA8 CYS 10 HB2 -0.00 0.19 0.15 -0.04 2.97 3.27 2ddjA8 CYS 10 HB3 0.06 -0.12 -0.03 -0.04 2.97 2.84 2ddjA8 VAL 11 H 0.11 0.28 -0.47 -0.55 8.24 7.60 2ddjA8 VAL 11 HA 0.10 0.09 0.63 -0.75 4.13 4.21 2ddjA8 VAL 11 HB 0.05 0.01 0.06 -0.04 2.12 2.20 2ddjA8 VAL 11 HG13 0.03 -0.00 0.07 -0.04 0.97 1.02 2ddjA8 VAL 11 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.89 2ddjA8 LEU 12 H 0.10 0.44 -0.32 -0.55 8.37 8.04 2ddjA8 LEU 12 HA 0.01 0.11 0.68 -0.75 4.35 4.40 2ddjA8 LEU 12 HB2 0.00 -0.04 -0.11 -0.04 1.64 1.45 2ddjA8 LEU 12 HB3 0.05 -0.00 0.06 -0.04 1.64 1.71 2ddjA8 LEU 12 HG 0.00 0.27 -0.16 -0.04 1.64 1.71 2ddjA8 LEU 12 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2ddjA8 LEU 12 HD23 0.01 -0.06 -0.06 -0.04 0.89 0.74 2ddjA8 PRO 13 HA -0.04 0.14 0.45 -0.51 4.44 4.48 2ddjA8 PRO 13 HB2 -0.04 0.08 -0.07 -0.04 2.28 2.21 2ddjA8 PRO 13 HB3 -0.03 0.02 0.08 -0.04 2.02 2.06 2ddjA8 PRO 13 HG2 -0.02 -0.02 -0.02 -0.04 2.03 1.94 2ddjA8 PRO 13 HG3 -0.01 0.03 0.06 -0.04 2.03 2.06 2ddjA8 PRO 13 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2ddjA8 PRO 13 HD3 -0.01 0.20 0.25 -0.04 3.65 4.05 2ddjA8 ALA 14 H -0.16 0.10 0.14 -0.55 8.40 7.93 2ddjA8 ALA 14 HA -0.29 0.29 0.58 -0.75 4.34 4.17 2ddjA8 ALA 14 HB3 -0.98 0.01 0.04 -0.04 1.41 0.43 2ddjA8 VAL 15 H -0.01 0.28 0.22 -0.55 8.24 8.19 2ddjA8 VAL 15 HA 0.08 0.10 0.85 -0.75 4.13 4.40 2ddjA8 VAL 15 HB 0.10 -0.10 0.22 -0.04 2.12 2.30 2ddjA8 VAL 15 HG13 0.11 0.02 0.01 -0.04 0.97 1.06 2ddjA8 VAL 15 HG23 0.02 0.06 -0.01 -0.04 0.95 0.98 2ddjA8 GLN 16 H 0.20 0.11 0.19 -0.55 8.47 8.42 2ddjA8 GLN 16 HA 0.56 0.10 0.72 -0.75 4.36 4.99 2ddjA8 GLN 16 HB2 0.20 0.02 0.11 -0.04 2.15 2.43 2ddjA8 GLN 16 HB3 0.27 0.04 0.11 -0.04 2.02 2.40 2ddjA8 GLN 16 HG2 0.47 0.10 -0.03 -0.04 2.40 2.89 2ddjA8 GLN 16 HG3 0.19 -0.02 0.01 -0.04 2.39 2.53 2ddjA8 GLN 16 HE21 0.10 0.54 0.13 -0.04 6.97 7.71 2ddjA8 GLN 16 HE22 -0.05 -0.11 0.02 -0.04 7.69 7.51 2ddjA8 GLY 17 H 0.18 -0.10 0.04 -0.55 8.43 8.00 2ddjA8 GLY 17 HA2 0.09 0.07 0.31 -0.51 4.01 3.97 2ddjA8 GLY 17 HA3 0.05 0.07 0.46 -0.51 4.01 4.08 2ddjA8 PRO 18 HA 0.05 0.14 0.38 -0.51 4.44 4.49 2ddjA8 PRO 18 HB2 -0.00 0.03 0.06 -0.04 2.28 2.33 2ddjA8 PRO 18 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2ddjA8 PRO 18 HG2 -0.02 0.02 0.01 -0.04 2.03 1.99 2ddjA8 PRO 18 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 2ddjA8 PRO 18 HD2 0.00 0.04 0.17 -0.04 3.68 3.86 2ddjA8 PRO 18 HD3 0.03 0.12 0.14 -0.04 3.65 3.90 2ddjA8 CYS 19 H -0.05 0.01 -0.41 -0.55 8.50 7.50 2ddjA8 CYS 19 HA -0.13 0.05 0.39 -0.75 4.58 4.13 2ddjA8 CYS 19 HB2 -0.22 0.08 0.14 -0.04 2.97 2.93 2ddjA8 CYS 19 HB3 -0.27 -0.20 0.27 -0.04 2.97 2.73 2ddjA8 ARG 20 H -0.39 0.04 0.20 -0.55 8.46 7.75 2ddjA8 ARG 20 HA -1.32 0.22 0.53 -0.75 4.34 3.01 2ddjA8 ARG 20 HB2 -0.27 -0.05 0.03 -0.04 1.90 1.57 2ddjA8 ARG 20 HB3 -0.35 -0.02 0.14 -0.04 1.80 1.53 2ddjA8 ARG 20 HG2 0.04 -0.05 0.04 -0.04 1.67 1.65 2ddjA8 ARG 20 HG3 -0.00 0.24 0.06 -0.04 1.67 1.93 2ddjA8 ARG 20 HD2 -0.06 -0.07 -0.03 -0.04 3.22 3.02 2ddjA8 ARG 20 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2ddjA8 GLY 21 H -0.69 0.05 0.17 -0.55 8.43 7.41 2ddjA8 GLY 21 HA2 -0.65 0.14 0.77 -0.51 4.01 3.76 2ddjA8 GLY 21 HA3 -0.40 0.02 0.29 -0.51 4.01 3.41 2ddjA8 TRP 22 H -0.15 0.16 0.06 -0.55 7.97 7.49 2ddjA8 TRP 22 HA -0.08 0.39 0.89 -0.75 4.62 5.06 2ddjA8 TRP 22 HB2 -0.04 -0.04 0.10 -0.04 3.23 3.21 2ddjA8 TRP 22 HB3 -0.05 -0.00 -0.04 -0.04 3.23 3.10 2ddjA8 TRP 22 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.08 2ddjA8 TRP 22 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 2ddjA8 TRP 22 HE3 -0.06 0.18 -0.26 -0.04 7.59 7.41 2ddjA8 TRP 22 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 2ddjA8 TRP 22 HZ3 -0.03 0.04 -0.28 -0.04 7.13 6.82 2ddjA8 TRP 22 HH2 -0.01 0.06 -0.03 -0.04 7.19 7.17 2ddjA8 GLU 23 H 0.13 0.83 0.22 -0.55 8.60 9.23 2ddjA8 GLU 23 HA 0.05 0.13 0.70 -0.75 4.29 4.42 2ddjA8 GLU 23 HB2 -0.01 -0.02 -0.18 -0.04 2.09 1.84 2ddjA8 GLU 23 HB3 -0.06 -0.08 -0.21 -0.04 1.99 1.60 2ddjA8 GLU 23 HG2 0.16 -0.08 -0.11 -0.04 2.34 2.27 2ddjA8 GLU 23 HG3 0.21 0.08 -0.28 -0.04 2.34 2.31 2ddjA8 PRO 24 HA -0.15 0.20 0.68 -0.51 4.44 4.66 2ddjA8 PRO 24 HB2 -0.07 0.02 0.00 -0.04 2.28 2.20 2ddjA8 PRO 24 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.01 2ddjA8 PRO 24 HG2 0.04 0.02 0.13 -0.04 2.03 2.18 2ddjA8 PRO 24 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 2ddjA8 PRO 24 HD2 0.05 0.06 0.25 -0.04 3.68 3.99 2ddjA8 PRO 24 HD3 0.04 0.19 0.14 -0.04 3.65 3.98 2ddjA8 ARG 25 H -0.43 0.57 0.42 -0.55 8.46 8.47 2ddjA8 ARG 25 HA -0.06 0.20 0.70 -0.75 4.34 4.42 2ddjA8 ARG 25 HB2 -1.13 -0.01 -0.05 -0.04 1.90 0.68 2ddjA8 ARG 25 HB3 -0.23 -0.05 0.14 -0.04 1.80 1.63 2ddjA8 ARG 25 HG2 -0.18 0.01 -0.56 -0.04 1.67 0.91 2ddjA8 ARG 25 HG3 -0.88 -0.03 -0.11 -0.04 1.67 0.60 2ddjA8 ARG 25 HD2 -0.49 -0.06 -0.25 -0.04 3.22 2.37 2ddjA8 ARG 25 HD3 -0.31 0.11 0.10 -0.04 3.22 3.08 2ddjA8 TRP 26 H 0.32 0.56 0.29 -0.55 7.97 8.59 2ddjA8 TRP 26 HA 0.20 0.24 0.72 -0.75 4.62 5.03 2ddjA8 TRP 26 HB2 0.21 -0.12 -0.18 -0.04 3.23 3.10 2ddjA8 TRP 26 HB3 0.15 0.01 -0.19 -0.04 3.23 3.15 2ddjA8 TRP 26 HD1 0.06 0.10 -0.66 -0.04 7.22 6.68 2ddjA8 TRP 26 HE1 0.06 0.05 -0.18 -0.04 10.20 10.08 2ddjA8 TRP 26 HE3 0.07 0.03 -0.33 -0.04 7.59 7.32 2ddjA8 TRP 26 HZ2 0.05 0.01 -0.04 -0.04 7.44 7.41 2ddjA8 TRP 26 HZ3 0.07 0.18 -0.18 -0.04 7.13 7.16 2ddjA8 TRP 26 HH2 0.06 0.03 -0.02 -0.04 7.19 7.21 2ddjA8 ALA 27 H 0.12 0.70 0.21 -0.55 8.40 8.88 2ddjA8 ALA 27 HA 0.37 0.01 0.40 -0.75 4.34 4.36 2ddjA8 ALA 27 HB3 -0.37 0.08 -0.04 -0.04 1.41 1.04 2ddjA8 TYR 28 H 0.28 0.14 0.02 -0.55 8.29 8.17 2ddjA8 TYR 28 HA 0.03 0.05 0.44 -0.75 4.56 4.33 2ddjA8 TYR 28 HB2 0.01 0.05 -0.14 -0.04 3.06 2.94 2ddjA8 TYR 28 HB3 0.06 0.07 -0.08 -0.04 2.98 2.99 2ddjA8 TYR 28 HD2 0.04 0.16 -0.31 -0.04 7.15 7.00 2ddjA8 TYR 28 HE2 0.04 0.11 -0.42 -0.04 6.85 6.53 2ddjA8 SER 29 H -0.67 0.56 0.07 -0.55 8.46 7.88 2ddjA8 SER 29 HA -0.21 0.22 0.73 -0.75 4.49 4.47 2ddjA8 SER 29 HB2 -0.01 0.21 0.18 -0.04 3.95 4.30 2ddjA8 SER 29 HB3 -0.05 -0.14 0.00 -0.04 3.93 3.70 2ddjA8 PRO 30 HA -0.11 0.09 0.48 -0.51 4.44 4.39 2ddjA8 PRO 30 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 2ddjA8 PRO 30 HB3 0.24 0.11 0.09 -0.04 2.02 2.42 2ddjA8 PRO 30 HG2 0.00 -0.06 0.08 -0.04 2.03 2.01 2ddjA8 PRO 30 HG3 0.09 0.17 0.06 -0.04 2.03 2.31 2ddjA8 PRO 30 HD2 -0.08 0.09 0.14 -0.04 3.68 3.79 2ddjA8 PRO 30 HD3 0.02 0.38 -0.05 -0.04 3.65 3.96 2ddjA8 LEU 31 H -0.08 0.19 -0.11 -0.55 8.37 7.82 2ddjA8 LEU 31 HA -0.02 0.09 0.38 -0.75 4.35 4.05 2ddjA8 LEU 31 HB2 -0.05 -0.00 0.02 -0.04 1.64 1.57 2ddjA8 LEU 31 HB3 -0.04 0.04 0.04 -0.04 1.64 1.64 2ddjA8 LEU 31 HG -0.02 -0.03 0.01 -0.04 1.64 1.56 2ddjA8 LEU 31 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 2ddjA8 LEU 31 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2ddjA8 LEU 32 H -0.13 0.16 -0.69 -0.55 8.37 7.16 2ddjA8 LEU 32 HA -0.03 0.14 0.70 -0.75 4.35 4.41 2ddjA8 LEU 32 HB2 -0.05 0.08 0.05 -0.04 1.64 1.67 2ddjA8 LEU 32 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2ddjA8 LEU 32 HG -0.06 -0.06 -0.29 -0.04 1.64 1.19 2ddjA8 LEU 32 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.72 2ddjA8 LEU 32 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 2ddjA8 GLN 33 H -0.10 0.12 -0.21 -0.55 8.47 7.74 2ddjA8 GLN 33 HA 0.06 -0.02 0.38 -0.75 4.36 4.02 2ddjA8 GLN 33 HB2 0.04 0.02 -0.04 -0.04 2.15 2.13 2ddjA8 GLN 33 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 2ddjA8 GLN 33 HG2 0.18 -0.03 0.15 -0.04 2.40 2.66 2ddjA8 GLN 33 HG3 0.09 -0.03 0.08 -0.04 2.39 2.49 2ddjA8 GLN 33 HE21 0.11 0.05 0.26 -0.04 6.97 7.35 2ddjA8 GLN 33 HE22 0.06 -0.04 0.08 -0.04 7.69 7.76 2ddjA8 GLN 34 H -0.26 0.42 -0.18 -0.55 8.47 7.90 2ddjA8 GLN 34 HA 0.28 0.12 0.61 -0.75 4.36 4.62 2ddjA8 GLN 34 HB2 0.08 0.12 -0.36 -0.04 2.15 1.95 2ddjA8 GLN 34 HB3 0.08 0.01 -0.14 -0.04 2.02 1.92 2ddjA8 GLN 34 HG2 0.15 -0.06 0.15 -0.04 2.40 2.61 2ddjA8 GLN 34 HG3 0.12 0.03 0.18 -0.04 2.39 2.67 2ddjA8 GLN 34 HE21 0.07 0.08 0.00 -0.04 6.97 7.07 2ddjA8 GLN 34 HE22 0.06 -0.07 0.01 -0.04 7.69 7.65 2ddjA8 CYS 35 H 0.22 0.16 0.14 -0.55 8.50 8.47 2ddjA8 CYS 35 HA 0.12 0.19 0.78 -0.75 4.58 4.92 2ddjA8 CYS 35 HB2 0.24 -0.02 -0.03 -0.04 2.97 3.12 2ddjA8 CYS 35 HB3 0.48 -0.04 -0.22 -0.04 2.97 3.14 2ddjA8 HIS 36 H -0.04 0.59 0.29 -0.55 8.41 8.70 2ddjA8 HIS 36 HA 0.11 0.09 0.69 -0.75 4.63 4.76 2ddjA8 HIS 36 HB2 -0.07 0.02 0.10 -0.04 3.26 3.27 2ddjA8 HIS 36 HB3 0.02 0.02 -0.19 -0.04 3.20 3.01 2ddjA8 HIS 36 HD2 -0.06 0.01 -0.08 -0.04 6.97 6.80 2ddjA8 HIS 36 HE1 -0.09 -0.07 -0.07 -0.04 7.75 7.48 2ddjA8 PRO 37 HA -0.95 0.20 0.71 -0.51 4.44 3.88 2ddjA8 PRO 37 HB2 -0.35 -0.01 -0.05 -0.04 2.28 1.83 2ddjA8 PRO 37 HB3 -0.75 0.04 0.10 -0.04 2.02 1.38 2ddjA8 PRO 37 HG2 -0.43 0.02 0.05 -0.04 2.03 1.63 2ddjA8 PRO 37 HG3 -1.77 -0.01 0.03 -0.04 2.03 0.24 2ddjA8 PRO 37 HD2 -0.23 0.11 0.21 -0.04 3.68 3.73 2ddjA8 PRO 37 HD3 -0.71 0.10 0.17 -0.04 3.65 3.17 2ddjA8 PHE 38 H -0.23 0.59 0.37 -0.55 8.34 8.51 2ddjA8 PHE 38 HA -0.07 0.06 0.41 -0.75 4.62 4.28 2ddjA8 PHE 38 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 2ddjA8 PHE 38 HB3 -0.01 0.14 -0.27 -0.04 3.06 2.87 2ddjA8 PHE 38 HD2 -0.05 0.05 -0.40 -0.04 7.28 6.84 2ddjA8 PHE 38 HE2 0.02 0.06 -0.48 -0.04 7.38 6.94 2ddjA8 PHE 38 HZ -0.15 0.10 -0.03 -0.04 7.32 7.20 2ddjA8 VAL 39 H 0.09 0.18 0.10 -0.55 8.24 8.06 2ddjA8 VAL 39 HA -0.12 0.09 0.70 -0.75 4.13 4.05 2ddjA8 VAL 39 HB -0.21 -0.01 0.14 -0.04 2.12 2.00 2ddjA8 VAL 39 HG13 -0.43 0.00 -0.13 -0.04 0.97 0.38 2ddjA8 VAL 39 HG23 -0.20 -0.01 -0.07 -0.04 0.95 0.63 2ddjA8 TYR 40 H -0.03 0.50 0.29 -0.55 8.29 8.50 2ddjA8 TYR 40 HA 0.07 0.15 0.82 -0.75 4.56 4.84 2ddjA8 TYR 40 HB2 -0.52 0.05 -0.00 -0.04 3.06 2.54 2ddjA8 TYR 40 HB3 -0.47 0.13 0.06 -0.04 2.98 2.66 2ddjA8 TYR 40 HD2 -0.02 0.10 -0.08 -0.04 7.15 7.11 2ddjA8 TYR 40 HE2 -0.01 0.08 -0.21 -0.04 6.85 6.67 2ddjA8 GLY 41 H -0.69 0.56 0.25 -0.55 8.43 8.01 2ddjA8 GLY 41 HA2 -0.18 0.31 0.87 -0.51 4.01 4.50 2ddjA8 GLY 41 HA3 -0.22 -0.02 0.30 -0.51 4.01 3.56 2ddjA8 GLY 42 H -2.04 0.19 -0.00 -0.55 8.43 6.03 2ddjA8 GLY 42 HA2 -0.14 0.04 0.31 -0.51 4.01 3.71 2ddjA8 GLY 42 HA3 -0.19 0.06 0.35 -0.51 4.01 3.71 2ddjA8 CYS 43 H -0.29 0.19 -0.70 -0.55 8.50 7.15 2ddjA8 CYS 43 HA -0.03 0.10 0.52 -0.75 4.58 4.42 2ddjA8 CYS 43 HB2 -0.03 -0.11 0.19 -0.04 2.97 2.98 2ddjA8 CYS 43 HB3 -0.07 0.04 0.10 -0.04 2.97 3.00 2ddjA8 GLU 44 H 0.02 0.04 0.11 -0.55 8.60 8.23 2ddjA8 GLU 44 HA 0.08 0.04 0.34 -0.75 4.29 3.99 2ddjA8 GLU 44 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 2ddjA8 GLU 44 HB3 0.05 0.04 -0.02 -0.04 1.99 2.02 2ddjA8 GLU 44 HG2 0.03 0.03 0.04 -0.04 2.34 2.39 2ddjA8 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2ddjA8 GLY 45 H 0.10 0.30 0.21 -0.55 8.43 8.49 2ddjA8 GLY 45 HA2 0.12 -0.03 0.45 -0.51 4.01 4.04 2ddjA8 GLY 45 HA3 0.15 0.17 0.26 -0.51 4.01 4.08 2ddjA8 ASN 46 H 0.03 0.11 0.11 -0.55 8.53 8.24 2ddjA8 ASN 46 HA 0.01 0.19 0.76 -0.75 4.76 4.97 2ddjA8 ASN 46 HB2 -0.01 0.09 0.05 -0.04 2.88 2.98 2ddjA8 ASN 46 HB3 -0.01 -0.10 0.17 -0.04 2.79 2.82 2ddjA8 ASN 46 HD21 -0.03 0.03 0.01 -0.04 7.03 7.00 2ddjA8 ASN 46 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2ddjA8 GLY 47 H 0.00 0.14 0.12 -0.55 8.43 8.14 2ddjA8 GLY 47 HA2 -0.08 0.10 0.23 -0.51 4.01 3.74 2ddjA8 GLY 47 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 2ddjA8 ASN 48 H -0.03 0.09 -0.49 -0.55 8.53 7.54 2ddjA8 ASN 48 HA 0.12 0.07 0.84 -0.75 4.76 5.04 2ddjA8 ASN 48 HB2 0.11 0.04 0.11 -0.04 2.88 3.09 2ddjA8 ASN 48 HB3 0.01 0.13 -0.06 -0.04 2.79 2.83 2ddjA8 ASN 48 HD21 0.07 0.69 0.15 -0.04 7.03 7.90 2ddjA8 ASN 48 HD22 0.11 0.23 0.14 -0.04 7.74 8.19 2ddjA8 ASN 49 H -0.79 0.45 -0.30 -0.55 8.53 7.35 2ddjA8 ASN 49 HA -0.02 0.13 0.57 -0.75 4.76 4.70 2ddjA8 ASN 49 HB2 -0.19 0.06 -0.14 -0.04 2.88 2.57 2ddjA8 ASN 49 HB3 -0.32 -0.01 0.03 -0.04 2.79 2.45 2ddjA8 ASN 49 HD21 -0.40 0.14 0.04 -0.04 7.03 6.78 2ddjA8 ASN 49 HD22 -2.46 -0.08 -0.05 -0.04 7.74 5.12 2ddjA8 PHE 50 H 0.13 0.71 0.30 -0.55 8.34 8.92 2ddjA8 PHE 50 HA 0.09 0.16 0.88 -0.75 4.62 5.00 2ddjA8 PHE 50 HB2 0.24 0.09 -0.03 -0.04 3.15 3.40 2ddjA8 PHE 50 HB3 0.10 -0.18 0.00 -0.04 3.06 2.95 2ddjA8 PHE 50 HD2 0.09 -0.03 -0.14 -0.04 7.28 7.15 2ddjA8 PHE 50 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 2ddjA8 PHE 50 HZ -0.05 -0.01 0.07 -0.04 7.32 7.29 2ddjA8 HIS 51 H 0.37 0.09 0.19 -0.55 8.41 8.51 2ddjA8 HIS 51 HA 0.18 0.26 0.69 -0.75 4.63 5.00 2ddjA8 HIS 51 HB2 0.08 -0.06 0.10 -0.04 3.26 3.34 2ddjA8 HIS 51 HB3 0.09 0.02 0.12 -0.04 3.20 3.38 2ddjA8 HIS 51 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2ddjA8 HIS 51 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 2ddjA8 SER 52 H 0.16 0.07 -0.07 -0.55 8.46 8.08 2ddjA8 SER 52 HA -0.28 0.26 0.70 -0.75 4.49 4.42 2ddjA8 SER 52 HB2 -0.20 -0.14 0.04 -0.04 3.95 3.61 2ddjA8 SER 52 HB3 -0.03 0.22 -0.15 -0.04 3.93 3.94 2ddjA8 ARG 53 H -0.90 0.20 0.09 -0.55 8.46 7.30 2ddjA8 ARG 53 HA -1.58 0.16 0.43 -0.75 4.34 2.60 2ddjA8 ARG 53 HB2 -1.63 0.09 0.07 -0.04 1.90 0.39 2ddjA8 ARG 53 HB3 -0.58 -0.06 0.14 -0.04 1.80 1.25 2ddjA8 ARG 53 HG2 -0.29 0.05 -0.02 -0.04 1.67 1.37 2ddjA8 ARG 53 HG3 -0.32 -0.01 -0.19 -0.04 1.67 1.11 2ddjA8 ARG 53 HD2 -0.33 -0.07 -0.01 -0.04 3.22 2.77 2ddjA8 ARG 53 HD3 -0.22 0.06 -0.05 -0.04 3.22 2.98 2ddjA8 GLU 54 H -0.34 0.09 -0.05 -0.55 8.60 7.75 2ddjA8 GLU 54 HA -0.16 0.14 0.31 -0.75 4.29 3.83 2ddjA8 GLU 54 HB2 -0.13 0.10 0.09 -0.04 2.09 2.11 2ddjA8 GLU 54 HB3 -0.15 -0.07 0.09 -0.04 1.99 1.82 2ddjA8 GLU 54 HG2 -0.08 0.05 -0.21 -0.04 2.34 2.06 2ddjA8 GLU 54 HG3 -0.07 0.08 -0.02 -0.04 2.34 2.29 2ddjA8 SER 55 H -0.11 0.08 -0.14 -0.55 8.46 7.74 2ddjA8 SER 55 HA -0.10 0.10 0.24 -0.75 4.49 3.98 2ddjA8 SER 55 HB2 0.22 0.11 0.05 -0.04 3.95 4.29 2ddjA8 SER 55 HB3 0.06 0.03 0.07 -0.04 3.93 4.06 2ddjA8 CYS 56 H -0.24 0.25 -0.53 -0.55 8.50 7.43 2ddjA8 CYS 56 HA -1.21 0.03 0.39 -0.75 4.58 3.03 2ddjA8 CYS 56 HB2 0.09 0.09 0.01 -0.04 2.97 3.11 2ddjA8 CYS 56 HB3 -0.05 0.17 0.01 -0.04 2.97 3.06 2ddjA8 GLU 57 H -0.20 0.51 -0.08 -0.55 8.60 8.28 2ddjA8 GLU 57 HA -0.06 0.31 0.43 -0.75 4.29 4.21 2ddjA8 GLU 57 HB2 -0.12 -0.01 0.08 -0.04 2.09 2.00 2ddjA8 GLU 57 HB3 -0.07 -0.02 -0.07 -0.04 1.99 1.79 2ddjA8 GLU 57 HG2 0.01 0.06 0.04 -0.04 2.34 2.40 2ddjA8 GLU 57 HG3 -0.07 0.02 -0.01 -0.04 2.34 2.24 2ddjA8 ASP 58 H -0.17 0.39 -0.28 -0.55 8.40 7.79 2ddjA8 ASP 58 HA -0.05 0.03 0.39 -0.75 4.63 4.24 2ddjA8 ASP 58 HB2 -0.04 -0.06 0.03 -0.04 2.71 2.59 2ddjA8 ASP 58 HB3 -0.09 0.11 0.10 -0.04 2.70 2.78 2ddjA8 ALA 59 H -0.39 0.34 -0.25 -0.55 8.40 7.56 2ddjA8 ALA 59 HA -0.16 -0.10 0.39 -0.75 4.34 3.72 2ddjA8 ALA 59 HB3 -0.60 -0.00 0.08 -0.04 1.41 0.84 2ddjA8 CYS 60 H -0.22 0.57 -0.29 -0.55 8.50 8.02 2ddjA8 CYS 60 HA -0.23 -0.02 0.15 -0.75 4.58 3.72 2ddjA8 CYS 60 HB2 -1.50 -0.03 -0.12 -0.04 2.97 1.28 2ddjA8 CYS 60 HB3 -1.32 0.02 -0.05 -0.04 2.97 1.58 2ddjA8 PRO 61 HA -0.18 -0.00 0.31 -0.51 4.44 4.06 2ddjA8 PRO 61 HB2 0.04 -0.03 0.09 -0.04 2.28 2.34 2ddjA8 PRO 61 HB3 0.17 0.12 0.10 -0.04 2.02 2.37 2ddjA8 PRO 61 HG2 0.04 -0.05 0.22 -0.04 2.03 2.19 2ddjA8 PRO 61 HG3 0.11 0.15 0.23 -0.04 2.03 2.48 2ddjA8 PRO 61 HD2 0.05 0.03 0.15 -0.04 3.68 3.87 2ddjA8 PRO 61 HD3 0.25 0.04 0.45 -0.04 3.65 4.35 2ddjA8 VAL 62 H -0.15 0.24 0.20 -0.55 8.24 7.98 2ddjA8 VAL 62 HA -0.07 0.11 0.65 -0.75 4.13 4.07 2ddjA8 VAL 62 HB -0.13 0.20 -0.03 -0.04 2.12 2.12 2ddjA8 VAL 62 HG13 -0.13 0.02 0.10 -0.04 0.97 0.91 2ddjA8 VAL 62 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 2ddjA8 VAL 63 H -0.10 0.14 0.14 -0.55 8.24 7.87 2ddjA8 VAL 63 HA -0.02 0.08 0.69 -0.75 4.13 4.13 2ddjA8 VAL 63 HB -0.04 0.05 0.06 -0.04 2.12 2.14 2ddjA8 VAL 63 HG13 0.08 0.01 0.09 -0.04 0.97 1.11 2ddjA8 VAL 63 HG23 -0.04 0.01 0.05 -0.04 0.95 0.94 2ddjA8 ASP 64 H 0.03 0.07 0.14 -0.55 8.40 8.10 2ddjA8 ASP 64 HA 0.06 0.04 0.39 -0.75 4.63 4.37 2ddjA8 ASP 64 HB2 0.04 0.03 0.14 -0.04 2.71 2.87 2ddjA8 ASP 64 HB3 -0.02 -0.01 0.10 -0.04 2.70 2.74 2ddjA8 HIS 65 H 0.13 0.12 0.17 -0.55 8.41 8.29 2ddjA8 HIS 65 HA 0.01 0.13 0.55 -0.75 4.63 4.56 2ddjA8 HIS 65 HB2 -0.19 -0.06 0.23 -0.04 3.26 3.19 2ddjA8 HIS 65 HB3 -0.12 0.05 0.06 -0.04 3.20 3.14 2ddjA8 HIS 65 HD2 -0.02 -0.03 -0.01 -0.04 6.97 6.86 2ddjA8 HIS 65 HE1 -0.09 0.27 0.06 -0.04 7.75 7.94 2ddjA8 HIS 66 H 0.15 0.51 0.24 -0.55 8.41 8.76 2ddjA8 HIS 66 HA 0.08 -0.09 0.06 -0.75 4.63 3.93 2ddjA8 HIS 66 HB2 0.00 0.03 0.18 -0.04 3.26 3.43 2ddjA8 HIS 66 HB3 0.06 -0.03 0.12 -0.04 3.20 3.31 2ddjA8 HIS 66 HD2 0.02 -0.01 -0.02 -0.04 6.97 6.92 2ddjA8 HIS 66 HE1 -0.01 -0.08 0.04 -0.04 7.75 7.65 2ddjA8 HIS 67 H 0.10 0.01 -0.18 -0.55 8.41 7.80 2ddjA8 HIS 67 HA -0.01 0.15 0.49 -0.75 4.63 4.51 2ddjA8 HIS 67 HB2 0.04 0.00 0.05 -0.04 3.26 3.31 2ddjA8 HIS 67 HB3 0.05 0.03 0.11 -0.04 3.20 3.35 2ddjA8 HIS 67 HD2 0.13 -0.03 -0.00 -0.04 6.97 7.02 2ddjA8 HIS 67 HE1 0.12 -0.23 0.02 -0.04 7.75 7.61 2ddjA8 HIS 68 H 0.23 0.51 -0.52 -0.55 8.41 8.09 2ddjA8 HIS 68 HA -0.01 -0.10 0.23 -0.75 4.63 3.99 2ddjA8 HIS 68 HB2 0.08 0.11 0.05 -0.04 3.26 3.46 2ddjA8 HIS 68 HB3 0.09 -0.04 0.06 -0.04 3.20 3.27 2ddjA8 HIS 68 HD2 0.05 0.27 0.17 -0.04 6.97 7.42 2ddjA8 HIS 68 HE1 0.06 -0.05 0.00 -0.04 7.75 7.72 2ddjA8 HIS 69 H 0.01 0.06 0.19 -0.55 8.41 8.12 2ddjA8 HIS 69 HA -0.02 0.11 0.38 -0.75 4.63 4.34 2ddjA8 HIS 69 HB2 0.05 -0.06 0.06 -0.04 3.26 3.28 2ddjA8 HIS 69 HB3 0.02 -0.01 0.12 -0.04 3.20 3.29 2ddjA8 HIS 69 HD2 -0.01 0.21 0.10 -0.04 6.97 7.22 2ddjA8 HIS 69 HE1 -0.01 0.24 -0.01 -0.04 7.75 7.93 2ddjA8 HIS 70 H 0.25 0.34 -0.72 -0.55 8.41 7.74 2ddjA8 HIS 70 HA 0.06 0.17 0.21 -0.75 4.63 4.32 2ddjA8 HIS 70 HB2 0.07 0.08 -0.09 -0.04 3.26 3.29 2ddjA8 HIS 70 HB3 0.09 -0.04 -0.02 -0.04 3.20 3.18 2ddjA8 HIS 70 HD2 0.04 0.00 -0.00 -0.04 6.97 6.96 2ddjA8 HIS 70 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74