============================================================================= 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 -9.379 1.461 6.974 -99.200 -91.000 TRP 22 1.040 6.158 18.101 -5.382 -99.200 -91.000 TRP6 22 1.020 3.806 17.633 -5.610 -99.200 -91.000 TRP 26 1.040 8.527 3.354 0.367 -99.200 -91.000 TRP6 26 1.020 9.720 1.813 -1.027 -99.200 -91.000 TYR 28 0.840 0.555 -4.551 -4.464 -99.200 -91.000 HIS 36 0.900 5.196 2.719 -7.518 -99.200 -91.000 PHE 38 1.000 2.527 7.517 -3.191 -99.200 -91.000 TYR 40 0.840 1.241 11.809 1.589 -99.200 -91.000 PHE 50 1.000 1.232 0.162 2.572 -99.200 -91.000 HIS 51 0.900 2.877 6.175 6.839 -99.200 -91.000 HIS 65 0.900 -0.345 -6.817 6.270 -99.200 -91.000 HIS 66 0.900 -7.894 -10.760 7.939 -99.200 -91.000 HIS 67 0.900 -4.345 -8.051 0.677 -99.200 -91.000 HIS 68 0.900 -12.738 -4.948 0.837 -99.200 -91.000 HIS 69 0.900 -10.184 -11.997 3.493 -99.200 -91.000 HIS 70 0.900 -18.199 -11.759 0.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA14 GLU 1 HA -1.50 -0.07 0.20 -0.75 4.29 2.17 2ddjA14 GLU 1 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 2ddjA14 GLU 1 HB3 0.06 -0.06 0.06 -0.04 1.99 2.00 2ddjA14 GLU 1 HG2 0.10 -0.04 0.04 -0.04 2.34 2.40 2ddjA14 GLU 1 HG3 0.18 -0.01 0.06 -0.04 2.34 2.53 2ddjA14 ALA 2 H 0.19 0.29 0.16 -0.55 8.40 8.49 2ddjA14 ALA 2 HA 0.15 0.06 0.32 -0.75 4.34 4.12 2ddjA14 ALA 2 HB3 0.15 0.00 0.06 -0.04 1.41 1.57 2ddjA14 GLU 3 H 0.16 0.06 0.03 -0.55 8.60 8.30 2ddjA14 GLU 3 HA 0.09 0.20 0.83 -0.75 4.29 4.66 2ddjA14 GLU 3 HB2 -0.00 -0.08 0.06 -0.04 2.09 2.03 2ddjA14 GLU 3 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 2ddjA14 GLU 3 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 2ddjA14 GLU 3 HG3 0.11 0.11 -0.32 -0.04 2.34 2.19 2ddjA14 ALA 4 H 0.07 -0.01 0.13 -0.55 8.40 8.05 2ddjA14 ALA 4 HA -0.12 0.19 0.79 -0.75 4.34 4.46 2ddjA14 ALA 4 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 2ddjA14 GLU 5 H 0.11 0.10 0.16 -0.55 8.60 8.42 2ddjA14 GLU 5 HA -0.15 0.21 0.35 -0.75 4.29 3.95 2ddjA14 GLU 5 HB2 0.07 -0.08 0.07 -0.04 2.09 2.10 2ddjA14 GLU 5 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 2ddjA14 GLU 5 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 2ddjA14 GLU 5 HG3 -0.04 0.06 0.08 -0.04 2.34 2.40 2ddjA14 PHE 6 H 0.23 -0.06 -0.96 -0.55 8.34 6.99 2ddjA14 PHE 6 HA 0.08 0.04 0.37 -0.75 4.62 4.35 2ddjA14 PHE 6 HB2 0.02 -0.04 0.04 -0.04 3.15 3.14 2ddjA14 PHE 6 HB3 0.03 0.05 0.01 -0.04 3.06 3.11 2ddjA14 PHE 6 HD2 0.03 0.03 0.05 -0.04 7.28 7.35 2ddjA14 PHE 6 HE2 0.01 0.08 0.05 -0.04 7.38 7.48 2ddjA14 PHE 6 HZ 0.01 0.04 0.05 -0.04 7.32 7.38 2ddjA14 THR 7 H -2.05 0.09 0.11 -0.55 8.28 5.88 2ddjA14 THR 7 HA -0.30 0.07 0.51 -0.75 4.39 3.91 2ddjA14 THR 7 HB -0.99 0.06 0.28 -0.04 4.32 3.63 2ddjA14 THR 7 HG23 -0.24 -0.02 0.04 -0.04 1.22 0.96 2ddjA14 ASP 8 H 0.02 0.32 0.26 -0.55 8.40 8.46 2ddjA14 ASP 8 HA 0.10 0.10 0.28 -0.75 4.63 4.35 2ddjA14 ASP 8 HB2 0.26 0.24 0.07 -0.04 2.71 3.25 2ddjA14 ASP 8 HB3 0.20 -0.01 0.23 -0.04 2.70 3.08 2ddjA14 ALA 9 H 0.07 0.43 0.25 -0.55 8.40 8.61 2ddjA14 ALA 9 HA 0.05 0.01 0.19 -0.75 4.34 3.84 2ddjA14 ALA 9 HB3 0.24 0.06 -0.22 -0.04 1.41 1.44 2ddjA14 CYS 10 H 0.11 0.06 -0.44 -0.55 8.50 7.68 2ddjA14 CYS 10 HA -0.15 0.06 0.18 -0.75 4.58 3.92 2ddjA14 CYS 10 HB2 -0.24 0.06 -0.07 -0.04 2.97 2.69 2ddjA14 CYS 10 HB3 -0.24 -0.05 -0.05 -0.04 2.97 2.59 2ddjA14 VAL 11 H 0.05 0.30 -0.32 -0.55 8.24 7.73 2ddjA14 VAL 11 HA 0.05 0.11 0.70 -0.75 4.13 4.23 2ddjA14 VAL 11 HB 0.03 0.05 0.09 -0.04 2.12 2.25 2ddjA14 VAL 11 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.98 2ddjA14 VAL 11 HG23 0.02 -0.03 -0.06 -0.04 0.95 0.85 2ddjA14 LEU 12 H 0.06 0.43 -0.29 -0.55 8.37 8.02 2ddjA14 LEU 12 HA -0.01 0.11 0.69 -0.75 4.35 4.39 2ddjA14 LEU 12 HB2 -0.03 -0.07 -0.12 -0.04 1.64 1.37 2ddjA14 LEU 12 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 2ddjA14 LEU 12 HG -0.02 0.34 -0.09 -0.04 1.64 1.82 2ddjA14 LEU 12 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 2ddjA14 LEU 12 HD23 -0.05 -0.07 -0.10 -0.04 0.89 0.62 2ddjA14 PRO 13 HA -0.04 0.06 0.48 -0.51 4.44 4.42 2ddjA14 PRO 13 HB2 -0.03 0.06 -0.04 -0.04 2.28 2.23 2ddjA14 PRO 13 HB3 -0.04 -0.01 0.13 -0.04 2.02 2.07 2ddjA14 PRO 13 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.04 2ddjA14 PRO 13 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 2ddjA14 PRO 13 HD2 -0.02 0.02 0.20 -0.04 3.68 3.84 2ddjA14 PRO 13 HD3 -0.02 0.21 0.25 -0.04 3.65 4.06 2ddjA14 ALA 14 H -0.14 0.04 0.17 -0.55 8.40 7.92 2ddjA14 ALA 14 HA -0.23 0.31 0.62 -0.75 4.34 4.29 2ddjA14 ALA 14 HB3 -0.81 -0.00 0.01 -0.04 1.41 0.56 2ddjA14 VAL 15 H 0.01 0.42 0.20 -0.55 8.24 8.32 2ddjA14 VAL 15 HA 0.11 0.10 0.88 -0.75 4.13 4.46 2ddjA14 VAL 15 HB 0.13 -0.16 0.15 -0.04 2.12 2.20 2ddjA14 VAL 15 HG13 0.13 0.03 -0.05 -0.04 0.97 1.04 2ddjA14 VAL 15 HG23 0.03 0.06 -0.19 -0.04 0.95 0.81 2ddjA14 GLN 16 H 0.23 0.10 0.17 -0.55 8.47 8.42 2ddjA14 GLN 16 HA 0.60 0.10 0.72 -0.75 4.36 5.02 2ddjA14 GLN 16 HB2 0.23 0.06 0.08 -0.04 2.15 2.48 2ddjA14 GLN 16 HB3 0.31 0.03 0.09 -0.04 2.02 2.40 2ddjA14 GLN 16 HG2 0.50 0.13 -0.04 -0.04 2.40 2.95 2ddjA14 GLN 16 HG3 0.22 -0.08 -0.04 -0.04 2.39 2.45 2ddjA14 GLN 16 HE21 0.10 0.52 0.09 -0.04 6.97 7.63 2ddjA14 GLN 16 HE22 -0.09 -0.10 -0.01 -0.04 7.69 7.45 2ddjA14 GLY 17 H 0.19 -0.11 0.06 -0.55 8.43 8.03 2ddjA14 GLY 17 HA2 0.10 0.04 0.29 -0.51 4.01 3.94 2ddjA14 GLY 17 HA3 0.05 0.07 0.46 -0.51 4.01 4.08 2ddjA14 PRO 18 HA 0.06 0.13 0.37 -0.51 4.44 4.49 2ddjA14 PRO 18 HB2 0.01 0.03 0.07 -0.04 2.28 2.35 2ddjA14 PRO 18 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2ddjA14 PRO 18 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 2ddjA14 PRO 18 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2ddjA14 PRO 18 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2ddjA14 PRO 18 HD3 0.04 0.12 0.15 -0.04 3.65 3.92 2ddjA14 CYS 19 H -0.04 0.00 -0.46 -0.55 8.50 7.46 2ddjA14 CYS 19 HA -0.13 0.05 0.39 -0.75 4.58 4.13 2ddjA14 CYS 19 HB2 -0.21 0.09 0.12 -0.04 2.97 2.93 2ddjA14 CYS 19 HB3 -0.26 -0.19 0.27 -0.04 2.97 2.75 2ddjA14 ARG 20 H -0.39 0.03 0.20 -0.55 8.46 7.75 2ddjA14 ARG 20 HA -1.27 0.21 0.52 -0.75 4.34 3.06 2ddjA14 ARG 20 HB2 -0.25 -0.05 0.03 -0.04 1.90 1.58 2ddjA14 ARG 20 HB3 -0.32 -0.02 0.14 -0.04 1.80 1.56 2ddjA14 ARG 20 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 2ddjA14 ARG 20 HG3 0.01 0.25 0.07 -0.04 1.67 1.95 2ddjA14 ARG 20 HD2 -0.05 -0.07 -0.04 -0.04 3.22 3.03 2ddjA14 ARG 20 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2ddjA14 GLY 21 H -0.69 0.05 0.18 -0.55 8.43 7.41 2ddjA14 GLY 21 HA2 -0.63 0.14 0.77 -0.51 4.01 3.78 2ddjA14 GLY 21 HA3 -0.39 0.02 0.30 -0.51 4.01 3.43 2ddjA14 TRP 22 H -0.13 0.16 0.07 -0.55 7.97 7.53 2ddjA14 TRP 22 HA -0.05 0.40 0.91 -0.75 4.62 5.13 2ddjA14 TRP 22 HB2 -0.02 -0.04 0.10 -0.04 3.23 3.23 2ddjA14 TRP 22 HB3 -0.02 -0.01 -0.04 -0.04 3.23 3.12 2ddjA14 TRP 22 HD1 -0.01 -0.05 -0.03 -0.04 7.22 7.09 2ddjA14 TRP 22 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 2ddjA14 TRP 22 HE3 -0.04 0.19 -0.25 -0.04 7.59 7.46 2ddjA14 TRP 22 HZ2 -0.01 -0.04 -0.02 -0.04 7.44 7.33 2ddjA14 TRP 22 HZ3 -0.01 0.03 -0.30 -0.04 7.13 6.81 2ddjA14 TRP 22 HH2 -0.00 0.07 -0.04 -0.04 7.19 7.18 2ddjA14 GLU 23 H 0.19 0.84 0.24 -0.55 8.60 9.33 2ddjA14 GLU 23 HA 0.10 0.13 0.71 -0.75 4.29 4.47 2ddjA14 GLU 23 HB2 0.04 -0.02 -0.17 -0.04 2.09 1.90 2ddjA14 GLU 23 HB3 0.05 -0.08 -0.18 -0.04 1.99 1.74 2ddjA14 GLU 23 HG2 0.23 -0.07 -0.10 -0.04 2.34 2.36 2ddjA14 GLU 23 HG3 0.31 0.09 -0.27 -0.04 2.34 2.43 2ddjA14 PRO 24 HA -0.12 0.20 0.67 -0.51 4.44 4.68 2ddjA14 PRO 24 HB2 -0.05 0.02 0.00 -0.04 2.28 2.22 2ddjA14 PRO 24 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2ddjA14 PRO 24 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 2ddjA14 PRO 24 HG3 0.04 0.01 0.08 -0.04 2.03 2.12 2ddjA14 PRO 24 HD2 0.08 0.07 0.25 -0.04 3.68 4.04 2ddjA14 PRO 24 HD3 0.06 0.16 0.14 -0.04 3.65 3.97 2ddjA14 ARG 25 H -0.41 0.59 0.43 -0.55 8.46 8.52 2ddjA14 ARG 25 HA 0.05 0.16 0.66 -0.75 4.34 4.45 2ddjA14 ARG 25 HB2 -1.02 -0.01 -0.02 -0.04 1.90 0.81 2ddjA14 ARG 25 HB3 -0.14 0.00 0.17 -0.04 1.80 1.80 2ddjA14 ARG 25 HG2 -0.11 0.01 -0.48 -0.04 1.67 1.05 2ddjA14 ARG 25 HG3 -1.04 -0.02 -0.07 -0.04 1.67 0.50 2ddjA14 ARG 25 HD2 -0.09 0.01 -0.13 -0.04 3.22 2.97 2ddjA14 ARG 25 HD3 0.08 0.07 0.17 -0.04 3.22 3.50 2ddjA14 TRP 26 H 0.34 0.56 0.26 -0.55 7.97 8.59 2ddjA14 TRP 26 HA 0.18 0.23 0.78 -0.75 4.62 5.06 2ddjA14 TRP 26 HB2 0.10 -0.03 -0.20 -0.04 3.23 3.06 2ddjA14 TRP 26 HB3 0.01 0.00 -0.19 -0.04 3.23 3.02 2ddjA14 TRP 26 HD1 0.03 0.11 -0.53 -0.04 7.22 6.79 2ddjA14 TRP 26 HE1 0.03 0.04 -0.15 -0.04 10.20 10.08 2ddjA14 TRP 26 HE3 -0.03 0.03 -0.24 -0.04 7.59 7.32 2ddjA14 TRP 26 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 2ddjA14 TRP 26 HZ3 0.01 0.12 -0.16 -0.04 7.13 7.06 2ddjA14 TRP 26 HH2 0.02 0.03 -0.02 -0.04 7.19 7.18 2ddjA14 ALA 27 H 0.04 0.67 0.23 -0.55 8.40 8.79 2ddjA14 ALA 27 HA 0.30 0.05 0.44 -0.75 4.34 4.37 2ddjA14 ALA 27 HB3 -0.42 0.07 -0.05 -0.04 1.41 0.98 2ddjA14 TYR 28 H 0.20 0.16 0.02 -0.55 8.29 8.12 2ddjA14 TYR 28 HA -0.09 0.04 0.48 -0.75 4.56 4.24 2ddjA14 TYR 28 HB2 -0.10 -0.00 -0.09 -0.04 3.06 2.83 2ddjA14 TYR 28 HB3 0.01 0.10 -0.08 -0.04 2.98 2.96 2ddjA14 TYR 28 HD2 -0.06 0.12 -0.24 -0.04 7.15 6.93 2ddjA14 TYR 28 HE2 -0.05 0.09 -0.38 -0.04 6.85 6.47 2ddjA14 SER 29 H -0.75 0.65 0.15 -0.55 8.46 7.96 2ddjA14 SER 29 HA -0.21 0.22 0.75 -0.75 4.49 4.49 2ddjA14 SER 29 HB2 -0.06 0.20 0.17 -0.04 3.95 4.22 2ddjA14 SER 29 HB3 -0.08 -0.15 0.01 -0.04 3.93 3.67 2ddjA14 PRO 30 HA -0.11 0.10 0.50 -0.51 4.44 4.42 2ddjA14 PRO 30 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 2ddjA14 PRO 30 HB3 0.20 0.14 0.10 -0.04 2.02 2.42 2ddjA14 PRO 30 HG2 -0.01 -0.06 0.06 -0.04 2.03 1.99 2ddjA14 PRO 30 HG3 0.07 0.18 0.03 -0.04 2.03 2.28 2ddjA14 PRO 30 HD2 -0.07 0.07 0.14 -0.04 3.68 3.78 2ddjA14 PRO 30 HD3 0.06 0.35 -0.09 -0.04 3.65 3.94 2ddjA14 LEU 31 H -0.09 0.18 -0.11 -0.55 8.37 7.81 2ddjA14 LEU 31 HA -0.04 0.10 0.40 -0.75 4.35 4.05 2ddjA14 LEU 31 HB2 -0.06 0.00 -0.01 -0.04 1.64 1.53 2ddjA14 LEU 31 HB3 -0.05 0.03 0.06 -0.04 1.64 1.64 2ddjA14 LEU 31 HG -0.03 0.01 0.01 -0.04 1.64 1.59 2ddjA14 LEU 31 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 2ddjA14 LEU 31 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 2ddjA14 LEU 32 H -0.16 0.15 -0.67 -0.55 8.37 7.14 2ddjA14 LEU 32 HA -0.06 0.14 0.70 -0.75 4.35 4.38 2ddjA14 LEU 32 HB2 -0.10 0.08 0.05 -0.04 1.64 1.63 2ddjA14 LEU 32 HB3 -0.05 0.01 0.04 -0.04 1.64 1.60 2ddjA14 LEU 32 HG -0.08 -0.06 -0.28 -0.04 1.64 1.19 2ddjA14 LEU 32 HD13 -0.10 -0.00 -0.07 -0.04 0.93 0.72 2ddjA14 LEU 32 HD23 -0.07 0.00 0.02 -0.04 0.89 0.81 2ddjA14 GLN 33 H -0.14 0.09 -0.21 -0.55 8.47 7.66 2ddjA14 GLN 33 HA -0.02 -0.01 0.37 -0.75 4.36 3.94 2ddjA14 GLN 33 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.09 2ddjA14 GLN 33 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2ddjA14 GLN 33 HG2 0.13 -0.01 0.14 -0.04 2.40 2.62 2ddjA14 GLN 33 HG3 0.05 -0.03 0.07 -0.04 2.39 2.45 2ddjA14 GLN 33 HE21 0.06 0.06 0.25 -0.04 6.97 7.31 2ddjA14 GLN 33 HE22 0.04 -0.04 0.09 -0.04 7.69 7.73 2ddjA14 GLN 34 H -0.38 0.42 -0.14 -0.55 8.47 7.83 2ddjA14 GLN 34 HA 0.13 0.14 0.65 -0.75 4.36 4.54 2ddjA14 GLN 34 HB2 0.02 0.12 -0.31 -0.04 2.15 1.95 2ddjA14 GLN 34 HB3 0.01 0.01 -0.11 -0.04 2.02 1.89 2ddjA14 GLN 34 HG2 0.09 -0.05 0.16 -0.04 2.40 2.56 2ddjA14 GLN 34 HG3 0.07 0.03 0.19 -0.04 2.39 2.64 2ddjA14 GLN 34 HE21 0.06 -0.05 0.04 -0.04 6.97 6.98 2ddjA14 GLN 34 HE22 0.05 -0.05 0.02 -0.04 7.69 7.67 2ddjA14 CYS 35 H 0.11 0.14 0.16 -0.55 8.50 8.36 2ddjA14 CYS 35 HA -0.05 0.19 0.89 -0.75 4.58 4.86 2ddjA14 CYS 35 HB2 0.18 -0.05 -0.02 -0.04 2.97 3.03 2ddjA14 CYS 35 HB3 0.29 -0.02 -0.12 -0.04 2.97 3.08 2ddjA14 HIS 36 H -0.20 0.65 0.30 -0.55 8.41 8.62 2ddjA14 HIS 36 HA -0.06 0.06 0.48 -0.75 4.63 4.35 2ddjA14 HIS 36 HB2 -0.13 0.01 0.13 -0.04 3.26 3.23 2ddjA14 HIS 36 HB3 -0.05 0.06 -0.09 -0.04 3.20 3.08 2ddjA14 HIS 36 HD2 -0.11 0.01 -0.14 -0.04 6.97 6.68 2ddjA14 HIS 36 HE1 -0.11 -0.07 -0.08 -0.04 7.75 7.45 2ddjA14 PRO 37 HA -1.05 0.19 0.68 -0.51 4.44 3.76 2ddjA14 PRO 37 HB2 -0.36 -0.01 -0.04 -0.04 2.28 1.84 2ddjA14 PRO 37 HB3 -0.73 0.04 0.10 -0.04 2.02 1.39 2ddjA14 PRO 37 HG2 -0.42 0.02 0.06 -0.04 2.03 1.65 2ddjA14 PRO 37 HG3 -1.63 -0.01 0.04 -0.04 2.03 0.38 2ddjA14 PRO 37 HD2 -0.30 0.12 0.22 -0.04 3.68 3.68 2ddjA14 PRO 37 HD3 -1.01 0.09 0.13 -0.04 3.65 2.81 2ddjA14 PHE 38 H -0.24 0.59 0.38 -0.55 8.34 8.52 2ddjA14 PHE 38 HA -0.06 0.06 0.42 -0.75 4.62 4.29 2ddjA14 PHE 38 HB2 0.01 -0.04 0.06 -0.04 3.15 3.14 2ddjA14 PHE 38 HB3 -0.00 0.14 -0.28 -0.04 3.06 2.88 2ddjA14 PHE 38 HD2 -0.04 0.05 -0.37 -0.04 7.28 6.88 2ddjA14 PHE 38 HE2 0.07 0.04 -0.48 -0.04 7.38 6.98 2ddjA14 PHE 38 HZ -0.03 0.14 0.03 -0.04 7.32 7.42 2ddjA14 VAL 39 H 0.09 0.16 0.10 -0.55 8.24 8.04 2ddjA14 VAL 39 HA -0.08 0.07 0.63 -0.75 4.13 3.99 2ddjA14 VAL 39 HB -0.19 -0.02 0.13 -0.04 2.12 2.00 2ddjA14 VAL 39 HG13 -0.40 0.00 -0.13 -0.04 0.97 0.40 2ddjA14 VAL 39 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 2ddjA14 TYR 40 H 0.04 0.47 0.30 -0.55 8.29 8.55 2ddjA14 TYR 40 HA 0.11 0.11 0.82 -0.75 4.56 4.85 2ddjA14 TYR 40 HB2 -0.46 0.04 0.01 -0.04 3.06 2.61 2ddjA14 TYR 40 HB3 -0.35 0.13 0.09 -0.04 2.98 2.81 2ddjA14 TYR 40 HD2 0.08 0.11 -0.03 -0.04 7.15 7.26 2ddjA14 TYR 40 HE2 0.08 0.08 -0.19 -0.04 6.85 6.77 2ddjA14 GLY 41 H -0.70 0.56 0.27 -0.55 8.43 8.02 2ddjA14 GLY 41 HA2 -0.15 0.29 0.86 -0.51 4.01 4.49 2ddjA14 GLY 41 HA3 -0.20 -0.02 0.31 -0.51 4.01 3.58 2ddjA14 GLY 42 H -1.94 0.20 0.03 -0.55 8.43 6.17 2ddjA14 GLY 42 HA2 -0.07 0.04 0.33 -0.51 4.01 3.80 2ddjA14 GLY 42 HA3 -0.16 0.06 0.40 -0.51 4.01 3.80 2ddjA14 CYS 43 H -0.28 0.17 -0.67 -0.55 8.50 7.17 2ddjA14 CYS 43 HA -0.02 0.09 0.49 -0.75 4.58 4.40 2ddjA14 CYS 43 HB2 -0.02 -0.11 0.20 -0.04 2.97 3.00 2ddjA14 CYS 43 HB3 -0.06 0.03 0.10 -0.04 2.97 3.01 2ddjA14 GLU 44 H 0.04 0.04 0.11 -0.55 8.60 8.24 2ddjA14 GLU 44 HA 0.11 0.04 0.35 -0.75 4.29 4.03 2ddjA14 GLU 44 HB2 0.07 -0.07 0.07 -0.04 2.09 2.12 2ddjA14 GLU 44 HB3 0.08 0.04 -0.04 -0.04 1.99 2.03 2ddjA14 GLU 44 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 2ddjA14 GLU 44 HG3 0.05 0.05 0.09 -0.04 2.34 2.48 2ddjA14 GLY 45 H 0.15 0.29 0.20 -0.55 8.43 8.51 2ddjA14 GLY 45 HA2 0.18 -0.02 0.47 -0.51 4.01 4.13 2ddjA14 GLY 45 HA3 0.22 0.17 0.24 -0.51 4.01 4.12 2ddjA14 ASN 46 H 0.07 0.13 0.02 -0.55 8.53 8.20 2ddjA14 ASN 46 HA 0.02 0.14 0.66 -0.75 4.76 4.83 2ddjA14 ASN 46 HB2 -0.01 0.09 -0.03 -0.04 2.88 2.88 2ddjA14 ASN 46 HB3 -0.05 -0.14 0.15 -0.04 2.79 2.70 2ddjA14 ASN 46 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 2ddjA14 ASN 46 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 2ddjA14 GLY 47 H -0.10 0.03 0.12 -0.55 8.43 7.94 2ddjA14 GLY 47 HA2 -0.06 0.20 0.45 -0.51 4.01 4.09 2ddjA14 GLY 47 HA3 -0.12 0.06 0.42 -0.51 4.01 3.86 2ddjA14 ASN 48 H -0.05 -0.02 -0.36 -0.55 8.53 7.56 2ddjA14 ASN 48 HA 0.06 0.07 0.62 -0.75 4.76 4.75 2ddjA14 ASN 48 HB2 0.05 -0.02 0.09 -0.04 2.88 2.96 2ddjA14 ASN 48 HB3 -0.01 0.14 0.03 -0.04 2.79 2.91 2ddjA14 ASN 48 HD21 0.03 0.64 0.06 -0.04 7.03 7.72 2ddjA14 ASN 48 HD22 0.07 0.28 0.14 -0.04 7.74 8.18 2ddjA14 ASN 49 H -0.32 0.86 -0.17 -0.55 8.53 8.35 2ddjA14 ASN 49 HA 0.18 0.04 0.53 -0.75 4.76 4.76 2ddjA14 ASN 49 HB2 0.02 -0.07 -0.07 -0.04 2.88 2.73 2ddjA14 ASN 49 HB3 -0.08 0.12 0.05 -0.04 2.79 2.84 2ddjA14 ASN 49 HD21 -0.07 0.18 0.10 -0.04 7.03 7.20 2ddjA14 ASN 49 HD22 -1.86 -0.09 -0.02 -0.04 7.74 5.74 2ddjA14 PHE 50 H 0.27 0.65 0.34 -0.55 8.34 9.04 2ddjA14 PHE 50 HA -0.38 0.21 0.96 -0.75 4.62 4.66 2ddjA14 PHE 50 HB2 0.13 0.00 -0.01 -0.04 3.15 3.23 2ddjA14 PHE 50 HB3 -0.07 -0.10 0.03 -0.04 3.06 2.88 2ddjA14 PHE 50 HD2 -0.00 -0.04 -0.18 -0.04 7.28 7.02 2ddjA14 PHE 50 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 2ddjA14 PHE 50 HZ -0.03 -0.05 -0.06 -0.04 7.32 7.15 2ddjA14 HIS 51 H -0.51 0.19 0.18 -0.55 8.41 7.72 2ddjA14 HIS 51 HA 0.13 0.23 0.62 -0.75 4.63 4.84 2ddjA14 HIS 51 HB2 0.06 -0.05 0.08 -0.04 3.26 3.32 2ddjA14 HIS 51 HB3 0.06 0.02 0.13 -0.04 3.20 3.37 2ddjA14 HIS 51 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 2ddjA14 HIS 51 HE1 -0.09 0.09 -0.18 -0.04 7.75 7.53 2ddjA14 SER 52 H 0.03 0.13 -0.07 -0.55 8.46 8.00 2ddjA14 SER 52 HA -0.23 0.24 0.49 -0.75 4.49 4.23 2ddjA14 SER 52 HB2 -0.23 -0.09 0.13 -0.04 3.95 3.72 2ddjA14 SER 52 HB3 -0.04 0.21 -0.13 -0.04 3.93 3.93 2ddjA14 ARG 53 H -1.02 0.20 0.08 -0.55 8.46 7.17 2ddjA14 ARG 53 HA -1.94 0.14 0.38 -0.75 4.34 2.16 2ddjA14 ARG 53 HB2 -2.29 0.09 0.08 -0.04 1.90 -0.26 2ddjA14 ARG 53 HB3 -0.77 -0.06 0.17 -0.04 1.80 1.10 2ddjA14 ARG 53 HG2 -0.42 0.06 -0.02 -0.04 1.67 1.25 2ddjA14 ARG 53 HG3 -0.41 -0.03 -0.11 -0.04 1.67 1.07 2ddjA14 ARG 53 HD2 -0.49 -0.11 -0.10 -0.04 3.22 2.49 2ddjA14 ARG 53 HD3 -0.29 0.07 -0.06 -0.04 3.22 2.90 2ddjA14 GLU 54 H -0.39 0.12 -0.02 -0.55 8.60 7.76 2ddjA14 GLU 54 HA -0.21 0.13 0.20 -0.75 4.29 3.66 2ddjA14 GLU 54 HB2 -0.16 0.02 0.11 -0.04 2.09 2.02 2ddjA14 GLU 54 HB3 -0.12 -0.01 0.08 -0.04 1.99 1.90 2ddjA14 GLU 54 HG2 -0.07 0.04 -0.01 -0.04 2.34 2.26 2ddjA14 GLU 54 HG3 -0.08 0.02 -0.06 -0.04 2.34 2.18 2ddjA14 SER 55 H -0.15 0.05 -0.23 -0.55 8.46 7.59 2ddjA14 SER 55 HA -0.03 0.07 0.26 -0.75 4.49 4.04 2ddjA14 SER 55 HB2 0.24 0.08 0.00 -0.04 3.95 4.24 2ddjA14 SER 55 HB3 0.06 0.00 0.05 -0.04 3.93 4.01 2ddjA14 CYS 56 H -0.36 0.31 -0.61 -0.55 8.50 7.30 2ddjA14 CYS 56 HA -1.96 0.07 0.54 -0.75 4.58 2.48 2ddjA14 CYS 56 HB2 -0.32 0.11 0.04 -0.04 2.97 2.76 2ddjA14 CYS 56 HB3 -0.23 0.07 0.09 -0.04 2.97 2.85 2ddjA14 GLU 57 H -0.27 0.45 0.04 -0.55 8.60 8.28 2ddjA14 GLU 57 HA -0.10 0.43 0.47 -0.75 4.29 4.33 2ddjA14 GLU 57 HB2 -0.12 -0.03 0.05 -0.04 2.09 1.95 2ddjA14 GLU 57 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.84 2ddjA14 GLU 57 HG2 0.04 0.11 0.12 -0.04 2.34 2.58 2ddjA14 GLU 57 HG3 0.02 -0.08 0.01 -0.04 2.34 2.25 2ddjA14 ASP 58 H -0.19 0.56 -0.24 -0.55 8.40 7.98 2ddjA14 ASP 58 HA -0.07 -0.03 0.31 -0.75 4.63 4.08 2ddjA14 ASP 58 HB2 -0.04 -0.08 -0.03 -0.04 2.71 2.52 2ddjA14 ASP 58 HB3 -0.10 -0.01 0.05 -0.04 2.70 2.60 2ddjA14 ALA 59 H -0.40 0.33 -0.34 -0.55 8.40 7.45 2ddjA14 ALA 59 HA -0.97 0.02 0.56 -0.75 4.34 3.20 2ddjA14 ALA 59 HB3 -0.10 -0.01 0.12 -0.04 1.41 1.38 2ddjA14 CYS 60 H -0.30 0.55 -0.07 -0.55 8.50 8.14 2ddjA14 CYS 60 HA -0.16 -0.20 0.31 -0.75 4.58 3.78 2ddjA14 CYS 60 HB2 -1.36 -0.07 -0.13 -0.04 2.97 1.36 2ddjA14 CYS 60 HB3 -0.64 0.03 -0.18 -0.04 2.97 2.13 2ddjA14 PRO 61 HA -0.10 0.02 0.31 -0.51 4.44 4.16 2ddjA14 PRO 61 HB2 0.03 -0.02 0.12 -0.04 2.28 2.36 2ddjA14 PRO 61 HB3 0.08 0.03 0.06 -0.04 2.02 2.16 2ddjA14 PRO 61 HG2 0.04 -0.06 0.24 -0.04 2.03 2.20 2ddjA14 PRO 61 HG3 0.09 0.26 0.25 -0.04 2.03 2.58 2ddjA14 PRO 61 HD2 0.05 -0.03 0.20 -0.04 3.68 3.86 2ddjA14 PRO 61 HD3 0.22 0.10 0.46 -0.04 3.65 4.39 2ddjA14 VAL 62 H -0.02 0.25 0.04 -0.55 8.24 7.96 2ddjA14 VAL 62 HA 0.02 0.07 0.67 -0.75 4.13 4.14 2ddjA14 VAL 62 HB -0.03 0.30 -0.02 -0.04 2.12 2.32 2ddjA14 VAL 62 HG13 0.04 -0.01 0.08 -0.04 0.97 1.05 2ddjA14 VAL 62 HG23 -0.02 -0.04 -0.37 -0.04 0.95 0.48 2ddjA14 VAL 63 H 0.07 0.06 0.12 -0.55 8.24 7.94 2ddjA14 VAL 63 HA 0.08 -0.00 0.45 -0.75 4.13 3.90 2ddjA14 VAL 63 HB 0.09 0.05 -0.00 -0.04 2.12 2.22 2ddjA14 VAL 63 HG13 0.05 0.01 0.03 -0.04 0.97 1.01 2ddjA14 VAL 63 HG23 0.04 -0.00 0.08 -0.04 0.95 1.02 2ddjA14 ASP 64 H 0.11 0.04 0.14 -0.55 8.40 8.14 2ddjA14 ASP 64 HA 0.20 0.16 0.24 -0.75 4.63 4.47 2ddjA14 ASP 64 HB2 0.17 0.03 0.07 -0.04 2.71 2.95 2ddjA14 ASP 64 HB3 0.15 -0.05 0.17 -0.04 2.70 2.94 2ddjA14 HIS 65 H 0.04 0.43 0.25 -0.55 8.41 8.59 2ddjA14 HIS 65 HA -0.11 0.08 0.77 -0.75 4.63 4.61 2ddjA14 HIS 65 HB2 -0.14 0.08 0.21 -0.04 3.26 3.37 2ddjA14 HIS 65 HB3 -0.09 -0.08 -0.20 -0.04 3.20 2.79 2ddjA14 HIS 65 HD2 0.00 0.26 -0.04 -0.04 6.97 7.14 2ddjA14 HIS 65 HE1 0.03 -0.12 -0.05 -0.04 7.75 7.57 2ddjA14 HIS 66 H -0.07 0.27 0.13 -0.55 8.41 8.19 2ddjA14 HIS 66 HA -0.13 -0.03 0.09 -0.75 4.63 3.81 2ddjA14 HIS 66 HB2 -0.06 -0.27 0.14 -0.04 3.26 3.03 2ddjA14 HIS 66 HB3 -0.07 0.04 0.02 -0.04 3.20 3.15 2ddjA14 HIS 66 HD2 0.05 0.17 0.05 -0.04 6.97 7.19 2ddjA14 HIS 66 HE1 0.00 -0.02 0.05 -0.04 7.75 7.73 2ddjA14 HIS 67 H -0.38 0.04 -0.07 -0.55 8.41 7.45 2ddjA14 HIS 67 HA -0.04 0.07 0.44 -0.75 4.63 4.34 2ddjA14 HIS 67 HB2 -0.07 -0.03 -0.03 -0.04 3.26 3.10 2ddjA14 HIS 67 HB3 -0.03 -0.04 0.04 -0.04 3.20 3.13 2ddjA14 HIS 67 HD2 0.03 -0.09 -0.03 -0.04 6.97 6.83 2ddjA14 HIS 67 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.60 2ddjA14 HIS 68 H 0.16 0.09 0.10 -0.55 8.41 8.22 2ddjA14 HIS 68 HA -0.05 0.18 0.37 -0.75 4.63 4.38 2ddjA14 HIS 68 HB2 0.01 -0.02 0.20 -0.04 3.26 3.41 2ddjA14 HIS 68 HB3 0.02 -0.09 0.10 -0.04 3.20 3.19 2ddjA14 HIS 68 HD2 -0.00 -0.12 0.11 -0.04 6.97 6.92 2ddjA14 HIS 68 HE1 0.04 -0.07 0.09 -0.04 7.75 7.76 2ddjA14 HIS 69 H -0.41 0.47 0.39 -0.55 8.41 8.32 2ddjA14 HIS 69 HA 0.06 0.05 0.47 -0.75 4.63 4.46 2ddjA14 HIS 69 HB2 -0.05 -0.02 0.03 -0.04 3.26 3.17 2ddjA14 HIS 69 HB3 -0.03 -0.04 0.06 -0.04 3.20 3.15 2ddjA14 HIS 69 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.83 2ddjA14 HIS 69 HE1 -0.70 -0.07 0.01 -0.04 7.75 6.94 2ddjA14 HIS 70 H 0.10 0.49 -0.29 -0.55 8.41 8.17 2ddjA14 HIS 70 HA 0.09 0.13 0.06 -0.75 4.63 4.16 2ddjA14 HIS 70 HB2 0.04 -0.04 -0.06 -0.04 3.26 3.17 2ddjA14 HIS 70 HB3 0.06 0.00 0.04 -0.04 3.20 3.26 2ddjA14 HIS 70 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 2ddjA14 HIS 70 HE1 0.02 -0.01 0.04 -0.04 7.75 7.76