============================================================================= 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 -10.654 -4.621 3.874 -99.200 -91.000 TRP 22 1.040 5.712 18.357 -5.041 -99.200 -91.000 TRP6 22 1.020 3.414 17.709 -5.346 -99.200 -91.000 TRP 26 1.040 8.922 3.473 -0.112 -99.200 -91.000 TRP6 26 1.020 10.002 2.069 -1.718 -99.200 -91.000 TYR 28 0.840 0.782 -4.650 -4.065 -99.200 -91.000 HIS 36 0.900 4.942 2.759 -7.523 -99.200 -91.000 PHE 38 1.000 2.676 7.628 -3.102 -99.200 -91.000 TYR 40 0.840 1.241 11.836 1.693 -99.200 -91.000 PHE 50 1.000 1.424 0.567 2.650 -99.200 -91.000 HIS 51 0.900 4.528 4.699 7.696 -99.200 -91.000 HIS 65 0.900 -3.293 -9.518 1.890 -99.200 -91.000 HIS 66 0.900 -8.538 -13.188 -3.965 -99.200 -91.000 HIS 67 0.900 -11.780 -11.820 3.477 -99.200 -91.000 HIS 68 0.900 -7.121 -18.019 0.427 -99.200 -91.000 HIS 69 0.900 -13.337 -23.496 2.490 -99.200 -91.000 HIS 70 0.900 -8.862 -23.181 10.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA3 GLU 1 HA 0.01 -0.08 0.17 -0.75 4.29 3.63 2ddjA3 GLU 1 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 2ddjA3 GLU 1 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 2ddjA3 GLU 1 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 2ddjA3 GLU 1 HG3 0.01 -0.02 0.06 -0.04 2.34 2.34 2ddjA3 ALA 2 H -0.01 0.13 0.13 -0.55 8.40 8.12 2ddjA3 ALA 2 HA 0.01 0.14 0.48 -0.75 4.34 4.22 2ddjA3 ALA 2 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 2ddjA3 GLU 3 H -0.01 0.17 0.06 -0.55 8.60 8.27 2ddjA3 GLU 3 HA -0.05 0.06 -0.08 -0.75 4.29 3.47 2ddjA3 GLU 3 HB2 -0.02 0.03 0.03 -0.04 2.09 2.09 2ddjA3 GLU 3 HB3 -0.04 0.04 0.01 -0.04 1.99 1.96 2ddjA3 GLU 3 HG2 -0.04 0.06 0.03 -0.04 2.34 2.35 2ddjA3 GLU 3 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.25 2ddjA3 ALA 4 H 0.02 0.05 -0.40 -0.55 8.40 7.52 2ddjA3 ALA 4 HA 0.03 0.09 0.37 -0.75 4.34 4.07 2ddjA3 ALA 4 HB3 0.04 0.01 -0.02 -0.04 1.41 1.39 2ddjA3 GLU 5 H 0.04 0.31 -0.53 -0.55 8.60 7.88 2ddjA3 GLU 5 HA 0.18 0.13 0.84 -0.75 4.29 4.68 2ddjA3 GLU 5 HB2 -0.07 0.15 0.19 -0.04 2.09 2.31 2ddjA3 GLU 5 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 2ddjA3 GLU 5 HG2 0.08 -0.01 -0.16 -0.04 2.34 2.21 2ddjA3 GLU 5 HG3 -0.16 -0.01 0.01 -0.04 2.34 2.14 2ddjA3 PHE 6 H 0.10 0.49 0.16 -0.55 8.34 8.53 2ddjA3 PHE 6 HA 0.04 0.11 0.30 -0.75 4.62 4.31 2ddjA3 PHE 6 HB2 0.17 0.20 -0.08 -0.04 3.15 3.41 2ddjA3 PHE 6 HB3 0.02 -0.08 -0.12 -0.04 3.06 2.84 2ddjA3 PHE 6 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 2ddjA3 PHE 6 HE2 0.02 -0.05 -0.00 -0.04 7.38 7.31 2ddjA3 PHE 6 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 2ddjA3 THR 7 H -0.72 0.22 0.06 -0.55 8.28 7.30 2ddjA3 THR 7 HA -0.18 0.07 0.66 -0.75 4.39 4.19 2ddjA3 THR 7 HB -0.41 0.01 0.21 -0.04 4.32 4.08 2ddjA3 THR 7 HG23 -0.13 0.01 -0.03 -0.04 1.22 1.03 2ddjA3 ASP 8 H -0.06 0.30 0.06 -0.55 8.40 8.15 2ddjA3 ASP 8 HA 0.14 0.18 0.55 -0.75 4.63 4.74 2ddjA3 ASP 8 HB2 0.26 0.15 -0.08 -0.04 2.71 2.99 2ddjA3 ASP 8 HB3 0.08 -0.08 -0.03 -0.04 2.70 2.63 2ddjA3 ALA 9 H 0.15 0.20 0.14 -0.55 8.40 8.34 2ddjA3 ALA 9 HA 0.05 0.08 0.42 -0.75 4.34 4.14 2ddjA3 ALA 9 HB3 0.19 0.02 -0.03 -0.04 1.41 1.55 2ddjA3 CYS 10 H 0.08 -0.00 -0.22 -0.55 8.50 7.80 2ddjA3 CYS 10 HA -0.01 0.08 0.22 -0.75 4.58 4.12 2ddjA3 CYS 10 HB2 -0.25 0.07 -0.09 -0.04 2.97 2.65 2ddjA3 CYS 10 HB3 -0.09 -0.06 -0.06 -0.04 2.97 2.72 2ddjA3 VAL 11 H 0.05 0.17 -0.67 -0.55 8.24 7.24 2ddjA3 VAL 11 HA 0.06 0.11 0.65 -0.75 4.13 4.20 2ddjA3 VAL 11 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 2ddjA3 VAL 11 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.93 2ddjA3 VAL 11 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 2ddjA3 LEU 12 H 0.06 0.37 -0.25 -0.55 8.37 8.00 2ddjA3 LEU 12 HA 0.00 0.11 0.65 -0.75 4.35 4.36 2ddjA3 LEU 12 HB2 -0.02 -0.07 -0.05 -0.04 1.64 1.45 2ddjA3 LEU 12 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 2ddjA3 LEU 12 HG -0.02 0.33 -0.05 -0.04 1.64 1.86 2ddjA3 LEU 12 HD13 -0.02 -0.03 -0.00 -0.04 0.93 0.84 2ddjA3 LEU 12 HD23 -0.02 -0.06 -0.02 -0.04 0.89 0.75 2ddjA3 PRO 13 HA -0.04 0.14 0.57 -0.51 4.44 4.61 2ddjA3 PRO 13 HB2 -0.05 0.12 0.09 -0.04 2.28 2.40 2ddjA3 PRO 13 HB3 -0.03 -0.00 0.14 -0.04 2.02 2.09 2ddjA3 PRO 13 HG2 -0.02 0.01 0.03 -0.04 2.03 2.01 2ddjA3 PRO 13 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 2ddjA3 PRO 13 HD2 -0.02 0.02 0.19 -0.04 3.68 3.83 2ddjA3 PRO 13 HD3 -0.01 0.18 0.25 -0.04 3.65 4.03 2ddjA3 ALA 14 H -0.15 0.06 0.16 -0.55 8.40 7.92 2ddjA3 ALA 14 HA -0.35 0.22 0.61 -0.75 4.34 4.06 2ddjA3 ALA 14 HB3 -0.95 0.00 -0.01 -0.04 1.41 0.41 2ddjA3 VAL 15 H -0.09 0.35 0.17 -0.55 8.24 8.12 2ddjA3 VAL 15 HA 0.06 0.13 0.86 -0.75 4.13 4.42 2ddjA3 VAL 15 HB 0.07 -0.17 0.13 -0.04 2.12 2.11 2ddjA3 VAL 15 HG13 0.09 0.01 0.00 -0.04 0.97 1.03 2ddjA3 VAL 15 HG23 0.00 0.07 -0.19 -0.04 0.95 0.79 2ddjA3 GLN 16 H 0.18 0.13 0.17 -0.55 8.47 8.41 2ddjA3 GLN 16 HA 0.54 0.07 0.72 -0.75 4.36 4.93 2ddjA3 GLN 16 HB2 0.23 0.07 0.12 -0.04 2.15 2.53 2ddjA3 GLN 16 HB3 0.35 0.02 0.04 -0.04 2.02 2.40 2ddjA3 GLN 16 HG2 0.38 0.15 0.02 -0.04 2.40 2.91 2ddjA3 GLN 16 HG3 0.18 -0.07 0.03 -0.04 2.39 2.48 2ddjA3 GLN 16 HE21 0.06 0.49 0.06 -0.04 6.97 7.55 2ddjA3 GLN 16 HE22 -0.27 -0.08 -0.02 -0.04 7.69 7.28 2ddjA3 GLY 17 H 0.17 -0.06 0.08 -0.55 8.43 8.08 2ddjA3 GLY 17 HA2 0.10 0.05 0.36 -0.51 4.01 4.02 2ddjA3 GLY 17 HA3 0.09 0.23 0.71 -0.51 4.01 4.53 2ddjA3 PRO 18 HA 0.04 0.12 0.40 -0.51 4.44 4.48 2ddjA3 PRO 18 HB2 -0.00 0.02 0.04 -0.04 2.28 2.30 2ddjA3 PRO 18 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 2ddjA3 PRO 18 HG2 -0.01 0.00 0.00 -0.04 2.03 1.98 2ddjA3 PRO 18 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2ddjA3 PRO 18 HD2 0.02 0.15 0.16 -0.04 3.68 3.97 2ddjA3 PRO 18 HD3 0.04 0.10 0.14 -0.04 3.65 3.89 2ddjA3 CYS 19 H -0.06 0.01 -0.39 -0.55 8.50 7.51 2ddjA3 CYS 19 HA -0.14 0.09 0.45 -0.75 4.58 4.23 2ddjA3 CYS 19 HB2 -0.23 0.10 0.08 -0.04 2.97 2.88 2ddjA3 CYS 19 HB3 -0.27 -0.14 0.23 -0.04 2.97 2.75 2ddjA3 ARG 20 H -0.39 0.05 0.18 -0.55 8.46 7.75 2ddjA3 ARG 20 HA -1.24 0.21 0.69 -0.75 4.34 3.25 2ddjA3 ARG 20 HB2 -0.25 -0.05 0.01 -0.04 1.90 1.57 2ddjA3 ARG 20 HB3 -0.29 -0.02 0.13 -0.04 1.80 1.57 2ddjA3 ARG 20 HG2 0.04 -0.05 0.01 -0.04 1.67 1.64 2ddjA3 ARG 20 HG3 -0.03 0.25 -0.07 -0.04 1.67 1.77 2ddjA3 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2ddjA3 ARG 20 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2ddjA3 GLY 21 H -0.71 0.09 0.15 -0.55 8.43 7.41 2ddjA3 GLY 21 HA2 -0.61 0.13 0.74 -0.51 4.01 3.75 2ddjA3 GLY 21 HA3 -0.40 0.02 0.28 -0.51 4.01 3.40 2ddjA3 TRP 22 H -0.13 0.19 0.06 -0.55 7.97 7.55 2ddjA3 TRP 22 HA -0.09 0.37 0.95 -0.75 4.62 5.09 2ddjA3 TRP 22 HB2 -0.04 -0.05 0.06 -0.04 3.23 3.17 2ddjA3 TRP 22 HB3 -0.04 -0.02 -0.06 -0.04 3.23 3.07 2ddjA3 TRP 22 HD1 -0.02 -0.06 -0.05 -0.04 7.22 7.05 2ddjA3 TRP 22 HE1 -0.02 -0.04 -0.04 -0.04 10.20 10.07 2ddjA3 TRP 22 HE3 -0.06 0.12 -0.24 -0.04 7.59 7.36 2ddjA3 TRP 22 HZ2 -0.02 -0.05 -0.01 -0.04 7.44 7.33 2ddjA3 TRP 22 HZ3 -0.02 -0.02 -0.22 -0.04 7.13 6.83 2ddjA3 TRP 22 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.17 2ddjA3 GLU 23 H 0.13 0.82 0.20 -0.55 8.60 9.20 2ddjA3 GLU 23 HA 0.06 0.14 0.74 -0.75 4.29 4.48 2ddjA3 GLU 23 HB2 -0.01 -0.01 -0.21 -0.04 2.09 1.82 2ddjA3 GLU 23 HB3 -0.03 -0.08 -0.15 -0.04 1.99 1.68 2ddjA3 GLU 23 HG2 0.20 -0.07 -0.09 -0.04 2.34 2.35 2ddjA3 GLU 23 HG3 0.21 0.10 -0.27 -0.04 2.34 2.34 2ddjA3 PRO 24 HA -0.13 0.21 0.74 -0.51 4.44 4.75 2ddjA3 PRO 24 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2ddjA3 PRO 24 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.05 2ddjA3 PRO 24 HG2 0.07 0.03 0.14 -0.04 2.03 2.23 2ddjA3 PRO 24 HG3 0.05 0.02 0.09 -0.04 2.03 2.14 2ddjA3 PRO 24 HD2 0.06 0.08 0.26 -0.04 3.68 4.04 2ddjA3 PRO 24 HD3 0.05 0.15 0.14 -0.04 3.65 3.94 2ddjA3 ARG 25 H -0.40 0.60 0.45 -0.55 8.46 8.57 2ddjA3 ARG 25 HA 0.06 0.19 0.63 -0.75 4.34 4.47 2ddjA3 ARG 25 HB2 -0.97 -0.02 -0.02 -0.04 1.90 0.85 2ddjA3 ARG 25 HB3 -0.16 -0.03 0.18 -0.04 1.80 1.75 2ddjA3 ARG 25 HG2 -0.01 0.02 -0.50 -0.04 1.67 1.13 2ddjA3 ARG 25 HG3 -0.61 -0.05 -0.08 -0.04 1.67 0.89 2ddjA3 ARG 25 HD2 -0.16 0.00 -0.11 -0.04 3.22 2.92 2ddjA3 ARG 25 HD3 0.04 0.10 0.17 -0.04 3.22 3.49 2ddjA3 TRP 26 H 0.32 0.50 0.23 -0.55 7.97 8.47 2ddjA3 TRP 26 HA 0.23 0.25 0.81 -0.75 4.62 5.15 2ddjA3 TRP 26 HB2 0.18 -0.09 -0.27 -0.04 3.23 3.00 2ddjA3 TRP 26 HB3 0.14 0.02 -0.25 -0.04 3.23 3.10 2ddjA3 TRP 26 HD1 0.06 0.12 -0.63 -0.04 7.22 6.73 2ddjA3 TRP 26 HE1 0.05 0.07 -0.13 -0.04 10.20 10.16 2ddjA3 TRP 26 HE3 0.06 0.03 -0.34 -0.04 7.59 7.29 2ddjA3 TRP 26 HZ2 0.05 0.03 -0.03 -0.04 7.44 7.45 2ddjA3 TRP 26 HZ3 0.06 0.16 -0.16 -0.04 7.13 7.15 2ddjA3 TRP 26 HH2 0.05 0.04 -0.01 -0.04 7.19 7.23 2ddjA3 ALA 27 H 0.07 0.74 0.23 -0.55 8.40 8.90 2ddjA3 ALA 27 HA 0.36 0.01 0.44 -0.75 4.34 4.40 2ddjA3 ALA 27 HB3 -0.40 0.08 -0.05 -0.04 1.41 1.00 2ddjA3 TYR 28 H 0.32 0.13 0.02 -0.55 8.29 8.21 2ddjA3 TYR 28 HA 0.00 0.05 0.47 -0.75 4.56 4.33 2ddjA3 TYR 28 HB2 -0.00 0.00 -0.04 -0.04 3.06 2.98 2ddjA3 TYR 28 HB3 0.06 0.05 -0.05 -0.04 2.98 3.01 2ddjA3 TYR 28 HD2 -0.02 0.14 -0.24 -0.04 7.15 7.00 2ddjA3 TYR 28 HE2 -0.02 0.09 -0.36 -0.04 6.85 6.51 2ddjA3 SER 29 H -0.74 0.61 0.11 -0.55 8.46 7.90 2ddjA3 SER 29 HA -0.12 0.23 0.69 -0.75 4.49 4.54 2ddjA3 SER 29 HB2 -0.04 0.20 0.18 -0.04 3.95 4.24 2ddjA3 SER 29 HB3 -0.04 -0.13 0.02 -0.04 3.93 3.73 2ddjA3 PRO 30 HA 0.03 0.09 0.49 -0.51 4.44 4.54 2ddjA3 PRO 30 HB2 0.07 0.00 0.02 -0.04 2.28 2.34 2ddjA3 PRO 30 HB3 0.23 0.15 0.11 -0.04 2.02 2.47 2ddjA3 PRO 30 HG2 0.03 -0.06 0.04 -0.04 2.03 2.00 2ddjA3 PRO 30 HG3 0.10 0.17 -0.01 -0.04 2.03 2.25 2ddjA3 PRO 30 HD2 -0.00 0.06 0.08 -0.04 3.68 3.78 2ddjA3 PRO 30 HD3 0.17 0.35 -0.15 -0.04 3.65 3.98 2ddjA3 LEU 31 H -0.04 0.19 -0.11 -0.55 8.37 7.87 2ddjA3 LEU 31 HA -0.02 0.10 0.39 -0.75 4.35 4.07 2ddjA3 LEU 31 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.55 2ddjA3 LEU 31 HB3 -0.03 0.03 0.06 -0.04 1.64 1.66 2ddjA3 LEU 31 HG -0.01 0.01 0.01 -0.04 1.64 1.61 2ddjA3 LEU 31 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2ddjA3 LEU 31 HD23 -0.01 0.00 0.02 -0.04 0.89 0.85 2ddjA3 LEU 32 H -0.12 0.14 -0.69 -0.55 8.37 7.15 2ddjA3 LEU 32 HA -0.04 0.15 0.72 -0.75 4.35 4.42 2ddjA3 LEU 32 HB2 -0.09 0.08 0.05 -0.04 1.64 1.64 2ddjA3 LEU 32 HB3 -0.04 -0.00 0.03 -0.04 1.64 1.59 2ddjA3 LEU 32 HG -0.05 -0.06 -0.26 -0.04 1.64 1.23 2ddjA3 LEU 32 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 2ddjA3 LEU 32 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2ddjA3 GLN 33 H -0.12 0.13 -0.24 -0.55 8.47 7.69 2ddjA3 GLN 33 HA -0.00 -0.01 0.37 -0.75 4.36 3.96 2ddjA3 GLN 33 HB2 0.01 0.02 -0.05 -0.04 2.15 2.10 2ddjA3 GLN 33 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 2ddjA3 GLN 33 HG2 0.15 -0.02 0.15 -0.04 2.40 2.63 2ddjA3 GLN 33 HG3 0.06 -0.03 0.07 -0.04 2.39 2.46 2ddjA3 GLN 33 HE21 0.08 0.05 0.24 -0.04 6.97 7.30 2ddjA3 GLN 33 HE22 0.04 -0.03 0.08 -0.04 7.69 7.74 2ddjA3 GLN 34 H -0.44 0.42 -0.20 -0.55 8.47 7.70 2ddjA3 GLN 34 HA 0.10 0.14 0.66 -0.75 4.36 4.50 2ddjA3 GLN 34 HB2 0.02 0.12 -0.30 -0.04 2.15 1.94 2ddjA3 GLN 34 HB3 -0.01 0.03 -0.14 -0.04 2.02 1.86 2ddjA3 GLN 34 HG2 0.05 -0.02 0.02 -0.04 2.40 2.42 2ddjA3 GLN 34 HG3 0.09 0.17 0.04 -0.04 2.39 2.64 2ddjA3 GLN 34 HE21 0.06 0.05 0.09 -0.04 6.97 7.13 2ddjA3 GLN 34 HE22 0.05 -0.04 0.08 -0.04 7.69 7.75 2ddjA3 CYS 35 H 0.11 0.16 0.16 -0.55 8.50 8.37 2ddjA3 CYS 35 HA 0.01 0.19 0.74 -0.75 4.58 4.76 2ddjA3 CYS 35 HB2 0.21 -0.03 0.01 -0.04 2.97 3.12 2ddjA3 CYS 35 HB3 0.41 -0.04 -0.17 -0.04 2.97 3.13 2ddjA3 HIS 36 H -0.12 0.65 0.32 -0.55 8.41 8.72 2ddjA3 HIS 36 HA 0.07 0.09 0.70 -0.75 4.63 4.74 2ddjA3 HIS 36 HB2 -0.10 0.03 0.11 -0.04 3.26 3.26 2ddjA3 HIS 36 HB3 -0.02 0.02 -0.16 -0.04 3.20 3.00 2ddjA3 HIS 36 HD2 -0.08 -0.00 -0.10 -0.04 6.97 6.74 2ddjA3 HIS 36 HE1 -0.13 -0.07 -0.08 -0.04 7.75 7.43 2ddjA3 PRO 37 HA -1.26 0.18 0.76 -0.51 4.44 3.61 2ddjA3 PRO 37 HB2 -0.49 0.02 0.02 -0.04 2.28 1.79 2ddjA3 PRO 37 HB3 -1.46 -0.00 0.09 -0.04 2.02 0.61 2ddjA3 PRO 37 HG2 -0.32 0.03 0.04 -0.04 2.03 1.75 2ddjA3 PRO 37 HG3 -0.73 -0.00 0.06 -0.04 2.03 1.32 2ddjA3 PRO 37 HD2 -0.21 0.12 0.21 -0.04 3.68 3.77 2ddjA3 PRO 37 HD3 -0.58 0.10 0.20 -0.04 3.65 3.33 2ddjA3 PHE 38 H -0.28 0.61 0.38 -0.55 8.34 8.50 2ddjA3 PHE 38 HA -0.08 0.07 0.38 -0.75 4.62 4.23 2ddjA3 PHE 38 HB2 0.01 -0.03 0.04 -0.04 3.15 3.13 2ddjA3 PHE 38 HB3 0.02 0.13 -0.26 -0.04 3.06 2.91 2ddjA3 PHE 38 HD2 -0.04 0.06 -0.44 -0.04 7.28 6.81 2ddjA3 PHE 38 HE2 0.04 0.08 -0.40 -0.04 7.38 7.06 2ddjA3 PHE 38 HZ -0.09 0.09 0.02 -0.04 7.32 7.30 2ddjA3 VAL 39 H 0.09 0.18 0.08 -0.55 8.24 8.05 2ddjA3 VAL 39 HA -0.10 0.11 0.73 -0.75 4.13 4.12 2ddjA3 VAL 39 HB -0.17 -0.02 0.14 -0.04 2.12 2.03 2ddjA3 VAL 39 HG13 -0.21 0.00 -0.13 -0.04 0.97 0.60 2ddjA3 VAL 39 HG23 -0.13 -0.01 -0.08 -0.04 0.95 0.69 2ddjA3 TYR 40 H -0.07 0.65 0.33 -0.55 8.29 8.65 2ddjA3 TYR 40 HA 0.10 0.11 0.83 -0.75 4.56 4.84 2ddjA3 TYR 40 HB2 -0.63 0.01 0.03 -0.04 3.06 2.43 2ddjA3 TYR 40 HB3 -0.37 0.18 0.09 -0.04 2.98 2.84 2ddjA3 TYR 40 HD2 0.04 0.12 0.02 -0.04 7.15 7.29 2ddjA3 TYR 40 HE2 0.03 0.08 -0.12 -0.04 6.85 6.79 2ddjA3 GLY 41 H -0.45 0.65 0.31 -0.55 8.43 8.39 2ddjA3 GLY 41 HA2 -0.17 0.45 0.74 -0.51 4.01 4.51 2ddjA3 GLY 41 HA3 -0.21 0.02 0.23 -0.51 4.01 3.54 2ddjA3 GLY 42 H -2.07 0.15 -0.08 -0.55 8.43 5.88 2ddjA3 GLY 42 HA2 -0.27 0.03 0.24 -0.51 4.01 3.50 2ddjA3 GLY 42 HA3 -0.25 0.05 0.22 -0.51 4.01 3.52 2ddjA3 CYS 43 H -0.36 0.07 -0.54 -0.55 8.50 7.13 2ddjA3 CYS 43 HA -0.00 0.18 0.68 -0.75 4.58 4.67 2ddjA3 CYS 43 HB2 -0.03 -0.06 0.16 -0.04 2.97 3.00 2ddjA3 CYS 43 HB3 -0.09 0.06 -0.05 -0.04 2.97 2.84 2ddjA3 GLU 44 H 0.03 0.07 0.11 -0.55 8.60 8.26 2ddjA3 GLU 44 HA 0.08 0.03 0.36 -0.75 4.29 4.01 2ddjA3 GLU 44 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 2ddjA3 GLU 44 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 2ddjA3 GLU 44 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2ddjA3 GLU 44 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 2ddjA3 GLY 45 H 0.09 0.30 0.23 -0.55 8.43 8.51 2ddjA3 GLY 45 HA2 0.13 0.00 0.55 -0.51 4.01 4.18 2ddjA3 GLY 45 HA3 0.20 0.16 0.16 -0.51 4.01 4.03 2ddjA3 ASN 46 H 0.04 0.12 0.08 -0.55 8.53 8.23 2ddjA3 ASN 46 HA -0.00 0.17 0.64 -0.75 4.76 4.81 2ddjA3 ASN 46 HB2 -0.02 0.07 0.01 -0.04 2.88 2.90 2ddjA3 ASN 46 HB3 -0.02 -0.11 0.15 -0.04 2.79 2.76 2ddjA3 ASN 46 HD21 -0.02 0.02 -0.01 -0.04 7.03 6.99 2ddjA3 ASN 46 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 2ddjA3 GLY 47 H -0.04 0.14 0.12 -0.55 8.43 8.11 2ddjA3 GLY 47 HA2 -0.11 0.13 0.26 -0.51 4.01 3.78 2ddjA3 GLY 47 HA3 -0.05 0.01 0.32 -0.51 4.01 3.79 2ddjA3 ASN 48 H -0.08 0.07 -0.41 -0.55 8.53 7.56 2ddjA3 ASN 48 HA -0.13 0.06 0.79 -0.75 4.76 4.72 2ddjA3 ASN 48 HB2 0.04 0.02 0.14 -0.04 2.88 3.04 2ddjA3 ASN 48 HB3 -0.05 0.12 0.09 -0.04 2.79 2.90 2ddjA3 ASN 48 HD21 0.04 0.64 0.04 -0.04 7.03 7.71 2ddjA3 ASN 48 HD22 0.10 0.27 0.13 -0.04 7.74 8.20 2ddjA3 ASN 49 H -0.82 0.52 -0.24 -0.55 8.53 7.45 2ddjA3 ASN 49 HA -0.04 0.14 0.63 -0.75 4.76 4.74 2ddjA3 ASN 49 HB2 -0.19 0.08 -0.21 -0.04 2.88 2.53 2ddjA3 ASN 49 HB3 -0.33 -0.01 0.03 -0.04 2.79 2.44 2ddjA3 ASN 49 HD21 -0.48 0.07 0.01 -0.04 7.03 6.59 2ddjA3 ASN 49 HD22 -2.24 -0.07 -0.03 -0.04 7.74 5.35 2ddjA3 PHE 50 H 0.06 0.70 0.30 -0.55 8.34 8.84 2ddjA3 PHE 50 HA -0.37 0.18 0.86 -0.75 4.62 4.53 2ddjA3 PHE 50 HB2 0.19 0.04 -0.09 -0.04 3.15 3.24 2ddjA3 PHE 50 HB3 0.01 -0.15 0.00 -0.04 3.06 2.89 2ddjA3 PHE 50 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.02 2ddjA3 PHE 50 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.32 2ddjA3 PHE 50 HZ 0.02 -0.05 0.02 -0.04 7.32 7.26 2ddjA3 HIS 51 H -0.13 0.08 0.19 -0.55 8.41 8.01 2ddjA3 HIS 51 HA 0.14 0.22 0.42 -0.75 4.63 4.66 2ddjA3 HIS 51 HB2 0.07 -0.08 0.04 -0.04 3.26 3.25 2ddjA3 HIS 51 HB3 0.07 0.06 0.11 -0.04 3.20 3.40 2ddjA3 HIS 51 HD2 0.11 -0.09 0.09 -0.04 6.97 7.03 2ddjA3 HIS 51 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 2ddjA3 SER 52 H 0.11 0.10 0.02 -0.55 8.46 8.14 2ddjA3 SER 52 HA -0.59 0.23 0.53 -0.75 4.49 3.91 2ddjA3 SER 52 HB2 -0.28 -0.14 0.08 -0.04 3.95 3.56 2ddjA3 SER 52 HB3 -0.08 0.25 -0.09 -0.04 3.93 3.97 2ddjA3 ARG 53 H -1.28 0.24 0.08 -0.55 8.46 6.95 2ddjA3 ARG 53 HA -0.49 0.15 0.53 -0.75 4.34 3.77 2ddjA3 ARG 53 HB2 -1.81 0.06 0.05 -0.04 1.90 0.17 2ddjA3 ARG 53 HB3 -0.56 0.03 0.01 -0.04 1.80 1.24 2ddjA3 ARG 53 HG2 -0.16 0.01 -0.08 -0.04 1.67 1.40 2ddjA3 ARG 53 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 2ddjA3 ARG 53 HD2 0.28 0.11 -0.09 -0.04 3.22 3.48 2ddjA3 ARG 53 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.98 2ddjA3 GLU 54 H -0.32 0.07 -0.15 -0.55 8.60 7.65 2ddjA3 GLU 54 HA -0.13 0.14 0.33 -0.75 4.29 3.88 2ddjA3 GLU 54 HB2 -0.12 0.10 0.08 -0.04 2.09 2.11 2ddjA3 GLU 54 HB3 -0.13 -0.09 0.05 -0.04 1.99 1.78 2ddjA3 GLU 54 HG2 -0.04 0.07 -0.16 -0.04 2.34 2.17 2ddjA3 GLU 54 HG3 -0.05 0.08 -0.02 -0.04 2.34 2.31 2ddjA3 SER 55 H -0.04 0.08 -0.14 -0.55 8.46 7.81 2ddjA3 SER 55 HA -0.02 0.12 0.29 -0.75 4.49 4.12 2ddjA3 SER 55 HB2 0.35 0.11 0.05 -0.04 3.95 4.42 2ddjA3 SER 55 HB3 0.20 0.07 0.08 -0.04 3.93 4.24 2ddjA3 CYS 56 H -0.21 0.18 -0.57 -0.55 8.50 7.35 2ddjA3 CYS 56 HA -1.70 0.04 0.45 -0.75 4.58 2.63 2ddjA3 CYS 56 HB2 0.04 0.05 0.02 -0.04 2.97 3.03 2ddjA3 CYS 56 HB3 -0.05 0.13 0.06 -0.04 2.97 3.07 2ddjA3 GLU 57 H -0.18 0.66 -0.01 -0.55 8.60 8.52 2ddjA3 GLU 57 HA -0.06 0.37 0.33 -0.75 4.29 4.17 2ddjA3 GLU 57 HB2 -0.09 -0.01 0.02 -0.04 2.09 1.96 2ddjA3 GLU 57 HB3 -0.05 -0.01 -0.11 -0.04 1.99 1.78 2ddjA3 GLU 57 HG2 0.02 0.10 0.02 -0.04 2.34 2.45 2ddjA3 GLU 57 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.21 2ddjA3 ASP 58 H -0.15 0.40 -0.26 -0.55 8.40 7.84 2ddjA3 ASP 58 HA -0.06 0.02 0.34 -0.75 4.63 4.17 2ddjA3 ASP 58 HB2 -0.06 -0.04 0.01 -0.04 2.71 2.58 2ddjA3 ASP 58 HB3 -0.08 0.07 0.08 -0.04 2.70 2.73 2ddjA3 ALA 59 H -0.33 0.33 -0.30 -0.55 8.40 7.55 2ddjA3 ALA 59 HA -0.02 -0.01 0.49 -0.75 4.34 4.04 2ddjA3 ALA 59 HB3 -0.27 -0.01 0.11 -0.04 1.41 1.20 2ddjA3 CYS 60 H -0.28 0.70 0.01 -0.55 8.50 8.38 2ddjA3 CYS 60 HA -0.24 -0.19 0.37 -0.75 4.58 3.76 2ddjA3 CYS 60 HB2 -1.54 -0.08 -0.15 -0.04 2.97 1.16 2ddjA3 CYS 60 HB3 -0.89 0.05 -0.14 -0.04 2.97 1.95 2ddjA3 PRO 61 HA -0.18 -0.01 0.32 -0.51 4.44 4.07 2ddjA3 PRO 61 HB2 0.03 -0.00 0.12 -0.04 2.28 2.39 2ddjA3 PRO 61 HB3 0.15 0.08 0.08 -0.04 2.02 2.29 2ddjA3 PRO 61 HG2 0.04 -0.05 0.23 -0.04 2.03 2.20 2ddjA3 PRO 61 HG3 0.11 0.19 0.25 -0.04 2.03 2.54 2ddjA3 PRO 61 HD2 0.05 -0.01 0.14 -0.04 3.68 3.81 2ddjA3 PRO 61 HD3 0.24 0.06 0.57 -0.04 3.65 4.48 2ddjA3 VAL 62 H -0.10 0.12 0.08 -0.55 8.24 7.80 2ddjA3 VAL 62 HA -0.00 0.14 0.75 -0.75 4.13 4.26 2ddjA3 VAL 62 HB 0.15 0.11 0.07 -0.04 2.12 2.40 2ddjA3 VAL 62 HG13 0.01 -0.06 0.10 -0.04 0.97 0.98 2ddjA3 VAL 62 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2ddjA3 VAL 63 H 0.04 0.08 0.10 -0.55 8.24 7.91 2ddjA3 VAL 63 HA 0.04 0.00 0.40 -0.75 4.13 3.82 2ddjA3 VAL 63 HB 0.05 0.05 0.01 -0.04 2.12 2.19 2ddjA3 VAL 63 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 2ddjA3 VAL 63 HG23 0.01 -0.00 0.08 -0.04 0.95 0.99 2ddjA3 ASP 64 H 0.08 0.05 0.17 -0.55 8.40 8.16 2ddjA3 ASP 64 HA 0.06 0.02 0.35 -0.75 4.63 4.30 2ddjA3 ASP 64 HB2 0.11 0.04 0.16 -0.04 2.71 2.98 2ddjA3 ASP 64 HB3 0.24 0.01 0.20 -0.04 2.70 3.10 2ddjA3 HIS 65 H 0.02 0.11 0.18 -0.55 8.41 8.17 2ddjA3 HIS 65 HA -0.15 0.15 0.39 -0.75 4.63 4.26 2ddjA3 HIS 65 HB2 -0.13 -0.06 0.05 -0.04 3.26 3.08 2ddjA3 HIS 65 HB3 -0.18 -0.03 0.09 -0.04 3.20 3.04 2ddjA3 HIS 65 HD2 -0.06 -0.15 0.03 -0.04 6.97 6.74 2ddjA3 HIS 65 HE1 -0.09 -0.05 0.02 -0.04 7.75 7.58 2ddjA3 HIS 66 H 0.08 -0.03 -0.42 -0.55 8.41 7.50 2ddjA3 HIS 66 HA -0.16 0.01 0.45 -0.75 4.63 4.18 2ddjA3 HIS 66 HB2 -0.21 0.00 0.01 -0.04 3.26 3.02 2ddjA3 HIS 66 HB3 -0.17 0.02 -0.09 -0.04 3.20 2.92 2ddjA3 HIS 66 HD2 0.01 0.02 -0.01 -0.04 6.97 6.93 2ddjA3 HIS 66 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2ddjA3 HIS 67 H -0.01 0.09 0.11 -0.55 8.41 8.05 2ddjA3 HIS 67 HA -0.13 0.16 0.34 -0.75 4.63 4.24 2ddjA3 HIS 67 HB2 -0.02 -0.04 0.21 -0.04 3.26 3.37 2ddjA3 HIS 67 HB3 -0.02 -0.00 0.10 -0.04 3.20 3.23 2ddjA3 HIS 67 HD2 -0.07 -0.02 0.00 -0.04 6.97 6.83 2ddjA3 HIS 67 HE1 -0.00 0.13 -0.04 -0.04 7.75 7.80 2ddjA3 HIS 68 H -0.57 0.62 0.18 -0.55 8.41 8.09 2ddjA3 HIS 68 HA -0.04 -0.05 0.45 -0.75 4.63 4.24 2ddjA3 HIS 68 HB2 -0.03 0.02 0.00 -0.04 3.26 3.22 2ddjA3 HIS 68 HB3 -0.11 -0.03 0.07 -0.04 3.20 3.08 2ddjA3 HIS 68 HD2 -0.04 -0.06 -0.05 -0.04 6.97 6.77 2ddjA3 HIS 68 HE1 0.02 0.12 0.09 -0.04 7.75 7.94 2ddjA3 HIS 69 H -0.12 0.02 0.17 -0.55 8.41 7.94 2ddjA3 HIS 69 HA 0.10 0.08 0.51 -0.75 4.63 4.56 2ddjA3 HIS 69 HB2 0.07 0.03 0.08 -0.04 3.26 3.41 2ddjA3 HIS 69 HB3 0.07 -0.00 0.13 -0.04 3.20 3.36 2ddjA3 HIS 69 HD2 0.09 0.09 -0.34 -0.04 6.97 6.76 2ddjA3 HIS 69 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 2ddjA3 HIS 70 H 0.27 0.07 0.06 -0.55 8.41 8.27 2ddjA3 HIS 70 HA 0.11 0.18 0.39 -0.75 4.63 4.56 2ddjA3 HIS 70 HB2 0.06 0.04 0.08 -0.04 3.26 3.40 2ddjA3 HIS 70 HB3 0.05 -0.02 0.08 -0.04 3.20 3.27 2ddjA3 HIS 70 HD2 0.03 0.00 0.02 -0.04 6.97 6.97 2ddjA3 HIS 70 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73