============================================================================= 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 -11.114 3.045 1.930 -99.200 -91.000 TRP 22 1.040 5.677 18.174 -5.472 -99.200 -91.000 TRP6 22 1.020 3.348 17.590 -5.650 -99.200 -91.000 TRP 26 1.040 8.917 3.368 -0.152 -99.200 -91.000 TRP6 26 1.020 9.974 1.763 -1.574 -99.200 -91.000 TYR 28 0.840 0.722 -4.656 -4.133 -99.200 -91.000 HIS 36 0.900 5.033 2.701 -7.566 -99.200 -91.000 PHE 38 1.000 2.563 7.593 -3.006 -99.200 -91.000 TYR 40 0.840 1.270 11.779 1.770 -99.200 -91.000 PHE 50 1.000 1.331 0.560 2.589 -99.200 -91.000 HIS 51 0.900 5.220 3.245 8.134 -99.200 -91.000 HIS 65 0.900 -4.069 -7.870 2.480 -99.200 -91.000 HIS 66 0.900 -9.113 -9.352 0.001 -99.200 -91.000 HIS 67 0.900 -6.453 -17.187 2.759 -99.200 -91.000 HIS 68 0.900 -12.118 -16.188 -3.790 -99.200 -91.000 HIS 69 0.900 -11.877 -22.830 2.535 -99.200 -91.000 HIS 70 0.900 -5.441 -22.547 -2.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddjA6 GLU 1 HA -0.02 -0.04 0.16 -0.75 4.29 3.64 2ddjA6 GLU 1 HB2 -0.02 -0.01 0.00 -0.04 2.09 2.02 2ddjA6 GLU 1 HB3 -0.03 -0.03 0.07 -0.04 1.99 1.96 2ddjA6 GLU 1 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2ddjA6 GLU 1 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.34 2ddjA6 ALA 2 H 0.03 0.34 0.18 -0.55 8.40 8.40 2ddjA6 ALA 2 HA 0.06 0.10 0.48 -0.75 4.34 4.22 2ddjA6 ALA 2 HB3 0.13 -0.01 -0.08 -0.04 1.41 1.40 2ddjA6 GLU 3 H 0.10 0.00 0.18 -0.55 8.60 8.34 2ddjA6 GLU 3 HA 0.19 0.18 0.89 -0.75 4.29 4.81 2ddjA6 GLU 3 HB2 0.11 -0.05 0.15 -0.04 2.09 2.26 2ddjA6 GLU 3 HB3 0.21 0.05 0.02 -0.04 1.99 2.23 2ddjA6 GLU 3 HG2 0.05 0.02 -0.34 -0.04 2.34 2.03 2ddjA6 GLU 3 HG3 0.07 0.07 -0.08 -0.04 2.34 2.35 2ddjA6 ALA 4 H 0.11 -0.07 0.26 -0.55 8.40 8.15 2ddjA6 ALA 4 HA 0.05 0.25 0.80 -0.75 4.34 4.69 2ddjA6 ALA 4 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 2ddjA6 GLU 5 H 0.09 -0.20 0.19 -0.55 8.60 8.14 2ddjA6 GLU 5 HA 0.07 0.12 0.38 -0.75 4.29 4.10 2ddjA6 GLU 5 HB2 0.10 0.02 0.05 -0.04 2.09 2.22 2ddjA6 GLU 5 HB3 0.08 0.08 0.11 -0.04 1.99 2.22 2ddjA6 GLU 5 HG2 0.05 0.11 0.08 -0.04 2.34 2.54 2ddjA6 GLU 5 HG3 0.06 0.05 0.08 -0.04 2.34 2.49 2ddjA6 PHE 6 H 0.17 0.15 -0.47 -0.55 8.34 7.64 2ddjA6 PHE 6 HA 0.03 0.15 0.38 -0.75 4.62 4.43 2ddjA6 PHE 6 HB2 0.02 0.08 -0.17 -0.04 3.15 3.05 2ddjA6 PHE 6 HB3 0.03 -0.06 -0.21 -0.04 3.06 2.78 2ddjA6 PHE 6 HD2 0.03 0.05 -0.17 -0.04 7.28 7.14 2ddjA6 PHE 6 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 2ddjA6 PHE 6 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 2ddjA6 THR 7 H -1.03 0.15 -0.02 -0.55 8.28 6.83 2ddjA6 THR 7 HA -0.08 0.08 0.34 -0.75 4.39 3.97 2ddjA6 THR 7 HB -0.34 -0.03 0.06 -0.04 4.32 3.97 2ddjA6 THR 7 HG23 -0.07 0.04 -0.16 -0.04 1.22 0.99 2ddjA6 ASP 8 H 0.11 0.29 0.22 -0.55 8.40 8.49 2ddjA6 ASP 8 HA 0.20 0.05 0.42 -0.75 4.63 4.55 2ddjA6 ASP 8 HB2 0.31 0.21 0.28 -0.04 2.71 3.47 2ddjA6 ASP 8 HB3 0.26 -0.01 0.20 -0.04 2.70 3.10 2ddjA6 ALA 9 H 0.18 0.17 0.17 -0.55 8.40 8.37 2ddjA6 ALA 9 HA 0.16 0.09 0.30 -0.75 4.34 4.14 2ddjA6 ALA 9 HB3 0.25 0.01 -0.03 -0.04 1.41 1.60 2ddjA6 CYS 10 H 0.19 0.00 -0.41 -0.55 8.50 7.73 2ddjA6 CYS 10 HA 0.05 0.07 0.22 -0.75 4.58 4.16 2ddjA6 CYS 10 HB2 0.06 0.03 -0.00 -0.04 2.97 3.01 2ddjA6 CYS 10 HB3 0.08 -0.03 -0.06 -0.04 2.97 2.92 2ddjA6 VAL 11 H 0.15 0.40 -0.38 -0.55 8.24 7.87 2ddjA6 VAL 11 HA 0.11 0.08 0.66 -0.75 4.13 4.22 2ddjA6 VAL 11 HB 0.06 0.05 0.02 -0.04 2.12 2.20 2ddjA6 VAL 11 HG13 0.01 -0.01 0.06 -0.04 0.97 0.98 2ddjA6 VAL 11 HG23 0.09 -0.03 -0.04 -0.04 0.95 0.93 2ddjA6 LEU 12 H 0.12 0.40 -0.30 -0.55 8.37 8.04 2ddjA6 LEU 12 HA 0.01 0.09 0.65 -0.75 4.35 4.35 2ddjA6 LEU 12 HB2 0.00 -0.08 -0.18 -0.04 1.64 1.34 2ddjA6 LEU 12 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 2ddjA6 LEU 12 HG 0.02 0.33 -0.06 -0.04 1.64 1.90 2ddjA6 LEU 12 HD13 -0.06 -0.04 0.00 -0.04 0.93 0.79 2ddjA6 LEU 12 HD23 0.14 -0.03 -0.04 -0.04 0.89 0.92 2ddjA6 PRO 13 HA -0.03 0.15 0.61 -0.51 4.44 4.65 2ddjA6 PRO 13 HB2 -0.05 0.12 0.10 -0.04 2.28 2.41 2ddjA6 PRO 13 HB3 -0.03 -0.01 0.14 -0.04 2.02 2.08 2ddjA6 PRO 13 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 2ddjA6 PRO 13 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2ddjA6 PRO 13 HD2 -0.01 0.02 0.18 -0.04 3.68 3.83 2ddjA6 PRO 13 HD3 -0.01 0.17 0.24 -0.04 3.65 4.00 2ddjA6 ALA 14 H -0.15 0.06 0.16 -0.55 8.40 7.91 2ddjA6 ALA 14 HA -0.36 0.26 0.61 -0.75 4.34 4.09 2ddjA6 ALA 14 HB3 -1.00 0.00 -0.02 -0.04 1.41 0.35 2ddjA6 VAL 15 H -0.09 0.35 0.16 -0.55 8.24 8.12 2ddjA6 VAL 15 HA 0.08 0.12 0.87 -0.75 4.13 4.45 2ddjA6 VAL 15 HB 0.13 -0.14 0.16 -0.04 2.12 2.22 2ddjA6 VAL 15 HG13 0.13 0.00 -0.00 -0.04 0.97 1.06 2ddjA6 VAL 15 HG23 0.05 0.06 -0.17 -0.04 0.95 0.85 2ddjA6 GLN 16 H 0.21 0.14 0.15 -0.55 8.47 8.43 2ddjA6 GLN 16 HA 0.57 0.09 0.68 -0.75 4.36 4.95 2ddjA6 GLN 16 HB2 0.24 0.07 0.09 -0.04 2.15 2.50 2ddjA6 GLN 16 HB3 0.34 0.04 0.06 -0.04 2.02 2.42 2ddjA6 GLN 16 HG2 0.40 0.12 0.00 -0.04 2.40 2.88 2ddjA6 GLN 16 HG3 0.18 -0.08 0.02 -0.04 2.39 2.47 2ddjA6 GLN 16 HE21 0.06 0.49 0.08 -0.04 6.97 7.56 2ddjA6 GLN 16 HE22 -0.24 -0.09 -0.01 -0.04 7.69 7.31 2ddjA6 GLY 17 H 0.20 -0.09 0.01 -0.55 8.43 8.00 2ddjA6 GLY 17 HA2 0.12 0.07 0.31 -0.51 4.01 4.01 2ddjA6 GLY 17 HA3 0.09 0.15 0.56 -0.51 4.01 4.30 2ddjA6 PRO 18 HA 0.05 0.12 0.36 -0.51 4.44 4.46 2ddjA6 PRO 18 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 2ddjA6 PRO 18 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 2ddjA6 PRO 18 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 2ddjA6 PRO 18 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2ddjA6 PRO 18 HD2 0.03 0.10 0.16 -0.04 3.68 3.92 2ddjA6 PRO 18 HD3 0.05 0.11 0.13 -0.04 3.65 3.91 2ddjA6 CYS 19 H -0.05 0.01 -0.47 -0.55 8.50 7.45 2ddjA6 CYS 19 HA -0.13 0.06 0.38 -0.75 4.58 4.14 2ddjA6 CYS 19 HB2 -0.23 0.08 0.13 -0.04 2.97 2.91 2ddjA6 CYS 19 HB3 -0.28 -0.21 0.28 -0.04 2.97 2.71 2ddjA6 ARG 20 H -0.40 0.03 0.20 -0.55 8.46 7.75 2ddjA6 ARG 20 HA -1.26 0.20 0.48 -0.75 4.34 3.00 2ddjA6 ARG 20 HB2 -0.26 -0.05 0.03 -0.04 1.90 1.58 2ddjA6 ARG 20 HB3 -0.32 -0.02 0.14 -0.04 1.80 1.56 2ddjA6 ARG 20 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 2ddjA6 ARG 20 HG3 -0.00 0.25 0.10 -0.04 1.67 1.97 2ddjA6 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2ddjA6 ARG 20 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2ddjA6 GLY 21 H -0.70 0.05 0.19 -0.55 8.43 7.42 2ddjA6 GLY 21 HA2 -0.62 0.13 0.76 -0.51 4.01 3.76 2ddjA6 GLY 21 HA3 -0.39 0.02 0.30 -0.51 4.01 3.43 2ddjA6 TRP 22 H -0.13 0.17 0.06 -0.55 7.97 7.52 2ddjA6 TRP 22 HA -0.06 0.40 0.91 -0.75 4.62 5.12 2ddjA6 TRP 22 HB2 -0.03 -0.04 0.10 -0.04 3.23 3.22 2ddjA6 TRP 22 HB3 -0.03 -0.01 -0.05 -0.04 3.23 3.11 2ddjA6 TRP 22 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.08 2ddjA6 TRP 22 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.08 2ddjA6 TRP 22 HE3 -0.04 0.19 -0.22 -0.04 7.59 7.48 2ddjA6 TRP 22 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.34 2ddjA6 TRP 22 HZ3 -0.01 0.02 -0.26 -0.04 7.13 6.84 2ddjA6 TRP 22 HH2 0.00 0.05 -0.04 -0.04 7.19 7.16 2ddjA6 GLU 23 H 0.15 0.83 0.19 -0.55 8.60 9.23 2ddjA6 GLU 23 HA 0.08 0.14 0.71 -0.75 4.29 4.46 2ddjA6 GLU 23 HB2 0.00 -0.02 -0.20 -0.04 2.09 1.83 2ddjA6 GLU 23 HB3 -0.00 -0.10 -0.22 -0.04 1.99 1.62 2ddjA6 GLU 23 HG2 0.20 -0.07 -0.10 -0.04 2.34 2.32 2ddjA6 GLU 23 HG3 0.24 0.10 -0.28 -0.04 2.34 2.35 2ddjA6 PRO 24 HA -0.10 0.22 0.71 -0.51 4.44 4.76 2ddjA6 PRO 24 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 2ddjA6 PRO 24 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 2ddjA6 PRO 24 HG2 0.07 0.02 0.14 -0.04 2.03 2.23 2ddjA6 PRO 24 HG3 0.05 0.01 0.09 -0.04 2.03 2.15 2ddjA6 PRO 24 HD2 0.07 0.07 0.26 -0.04 3.68 4.03 2ddjA6 PRO 24 HD3 0.06 0.17 0.16 -0.04 3.65 4.00 2ddjA6 ARG 25 H -0.35 0.59 0.44 -0.55 8.46 8.58 2ddjA6 ARG 25 HA 0.11 0.18 0.64 -0.75 4.34 4.52 2ddjA6 ARG 25 HB2 -0.93 -0.02 -0.02 -0.04 1.90 0.89 2ddjA6 ARG 25 HB3 -0.10 -0.02 0.18 -0.04 1.80 1.81 2ddjA6 ARG 25 HG2 -0.02 0.00 -0.51 -0.04 1.67 1.11 2ddjA6 ARG 25 HG3 -0.72 -0.05 -0.07 -0.04 1.67 0.79 2ddjA6 ARG 25 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.07 2ddjA6 ARG 25 HD3 0.07 0.10 0.17 -0.04 3.22 3.52 2ddjA6 TRP 26 H 0.39 0.49 0.20 -0.55 7.97 8.50 2ddjA6 TRP 26 HA 0.25 0.25 0.81 -0.75 4.62 5.16 2ddjA6 TRP 26 HB2 0.19 -0.12 -0.23 -0.04 3.23 3.03 2ddjA6 TRP 26 HB3 0.17 0.02 -0.23 -0.04 3.23 3.15 2ddjA6 TRP 26 HD1 0.08 0.10 -0.60 -0.04 7.22 6.75 2ddjA6 TRP 26 HE1 0.06 0.07 -0.11 -0.04 10.20 10.18 2ddjA6 TRP 26 HE3 0.07 0.03 -0.33 -0.04 7.59 7.33 2ddjA6 TRP 26 HZ2 0.05 0.02 -0.02 -0.04 7.44 7.45 2ddjA6 TRP 26 HZ3 0.07 0.16 -0.21 -0.04 7.13 7.11 2ddjA6 TRP 26 HH2 0.05 0.04 -0.02 -0.04 7.19 7.23 2ddjA6 ALA 27 H 0.14 0.71 0.22 -0.55 8.40 8.92 2ddjA6 ALA 27 HA 0.34 0.02 0.46 -0.75 4.34 4.40 2ddjA6 ALA 27 HB3 -0.40 0.08 -0.04 -0.04 1.41 1.00 2ddjA6 TYR 28 H 0.37 0.14 0.05 -0.55 8.29 8.29 2ddjA6 TYR 28 HA 0.05 0.04 0.49 -0.75 4.56 4.38 2ddjA6 TYR 28 HB2 0.07 0.02 -0.02 -0.04 3.06 3.09 2ddjA6 TYR 28 HB3 0.13 0.08 -0.02 -0.04 2.98 3.13 2ddjA6 TYR 28 HD2 0.04 0.13 -0.26 -0.04 7.15 7.02 2ddjA6 TYR 28 HE2 0.01 0.12 -0.36 -0.04 6.85 6.58 2ddjA6 SER 29 H -0.70 0.61 0.14 -0.55 8.46 7.96 2ddjA6 SER 29 HA -0.19 0.23 0.73 -0.75 4.49 4.51 2ddjA6 SER 29 HB2 -0.04 0.21 0.18 -0.04 3.95 4.26 2ddjA6 SER 29 HB3 -0.05 -0.14 0.01 -0.04 3.93 3.72 2ddjA6 PRO 30 HA -0.10 0.08 0.50 -0.51 4.44 4.42 2ddjA6 PRO 30 HB2 0.05 -0.01 0.03 -0.04 2.28 2.31 2ddjA6 PRO 30 HB3 0.23 0.18 0.14 -0.04 2.02 2.53 2ddjA6 PRO 30 HG2 0.00 -0.07 0.06 -0.04 2.03 1.98 2ddjA6 PRO 30 HG3 0.08 0.15 0.02 -0.04 2.03 2.25 2ddjA6 PRO 30 HD2 -0.06 0.08 0.11 -0.04 3.68 3.76 2ddjA6 PRO 30 HD3 0.07 0.36 -0.09 -0.04 3.65 3.95 2ddjA6 LEU 31 H -0.08 0.19 -0.11 -0.55 8.37 7.82 2ddjA6 LEU 31 HA -0.03 0.10 0.39 -0.75 4.35 4.05 2ddjA6 LEU 31 HB2 -0.04 -0.01 0.03 -0.04 1.64 1.57 2ddjA6 LEU 31 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 2ddjA6 LEU 31 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 2ddjA6 LEU 31 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 2ddjA6 LEU 31 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2ddjA6 LEU 32 H -0.14 0.15 -0.66 -0.55 8.37 7.17 2ddjA6 LEU 32 HA -0.04 0.15 0.71 -0.75 4.35 4.42 2ddjA6 LEU 32 HB2 -0.07 0.08 0.04 -0.04 1.64 1.65 2ddjA6 LEU 32 HB3 -0.02 -0.00 0.02 -0.04 1.64 1.60 2ddjA6 LEU 32 HG -0.05 -0.06 -0.27 -0.04 1.64 1.22 2ddjA6 LEU 32 HD13 -0.03 -0.00 -0.08 -0.04 0.93 0.78 2ddjA6 LEU 32 HD23 -0.04 0.01 0.01 -0.04 0.89 0.83 2ddjA6 GLN 33 H -0.12 0.12 -0.21 -0.55 8.47 7.71 2ddjA6 GLN 33 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 2ddjA6 GLN 33 HB2 0.02 0.03 -0.03 -0.04 2.15 2.13 2ddjA6 GLN 33 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 2ddjA6 GLN 33 HG2 0.16 -0.03 0.14 -0.04 2.40 2.63 2ddjA6 GLN 33 HG3 0.06 -0.02 0.08 -0.04 2.39 2.47 2ddjA6 GLN 33 HE21 0.08 0.05 0.25 -0.04 6.97 7.32 2ddjA6 GLN 33 HE22 0.04 -0.04 0.07 -0.04 7.69 7.73 2ddjA6 GLN 34 H -0.32 0.45 -0.13 -0.55 8.47 7.92 2ddjA6 GLN 34 HA 0.21 0.11 0.59 -0.75 4.36 4.52 2ddjA6 GLN 34 HB2 0.06 0.15 -0.27 -0.04 2.15 2.05 2ddjA6 GLN 34 HB3 0.04 0.02 -0.15 -0.04 2.02 1.89 2ddjA6 GLN 34 HG2 0.08 -0.02 0.04 -0.04 2.40 2.46 2ddjA6 GLN 34 HG3 0.13 0.17 0.07 -0.04 2.39 2.72 2ddjA6 GLN 34 HE21 0.08 0.06 0.13 -0.04 6.97 7.20 2ddjA6 GLN 34 HE22 0.07 -0.03 0.10 -0.04 7.69 7.79 2ddjA6 CYS 35 H 0.18 0.15 0.17 -0.55 8.50 8.45 2ddjA6 CYS 35 HA 0.10 0.17 0.74 -0.75 4.58 4.83 2ddjA6 CYS 35 HB2 0.27 -0.03 0.03 -0.04 2.97 3.19 2ddjA6 CYS 35 HB3 0.50 -0.04 -0.14 -0.04 2.97 3.24 2ddjA6 HIS 36 H -0.05 0.63 0.30 -0.55 8.41 8.74 2ddjA6 HIS 36 HA -0.02 0.07 0.58 -0.75 4.63 4.51 2ddjA6 HIS 36 HB2 -0.12 0.02 0.12 -0.04 3.26 3.24 2ddjA6 HIS 36 HB3 -0.01 0.05 -0.13 -0.04 3.20 3.06 2ddjA6 HIS 36 HD2 -0.06 -0.00 -0.13 -0.04 6.97 6.73 2ddjA6 HIS 36 HE1 -0.08 -0.08 -0.07 -0.04 7.75 7.48 2ddjA6 PRO 37 HA -1.12 0.16 0.66 -0.51 4.44 3.64 2ddjA6 PRO 37 HB2 -0.37 0.00 -0.04 -0.04 2.28 1.83 2ddjA6 PRO 37 HB3 -0.73 0.04 0.11 -0.04 2.02 1.40 2ddjA6 PRO 37 HG2 -0.46 0.03 0.06 -0.04 2.03 1.62 2ddjA6 PRO 37 HG3 -1.76 -0.02 0.04 -0.04 2.03 0.25 2ddjA6 PRO 37 HD2 -0.32 0.12 0.21 -0.04 3.68 3.66 2ddjA6 PRO 37 HD3 -1.03 0.09 0.15 -0.04 3.65 2.83 2ddjA6 PHE 38 H -0.20 0.60 0.39 -0.55 8.34 8.58 2ddjA6 PHE 38 HA -0.05 0.08 0.41 -0.75 4.62 4.30 2ddjA6 PHE 38 HB2 0.03 -0.04 0.06 -0.04 3.15 3.16 2ddjA6 PHE 38 HB3 0.02 0.13 -0.30 -0.04 3.06 2.88 2ddjA6 PHE 38 HD2 -0.00 0.04 -0.44 -0.04 7.28 6.84 2ddjA6 PHE 38 HE2 0.06 0.07 -0.40 -0.04 7.38 7.07 2ddjA6 PHE 38 HZ -0.08 0.10 0.01 -0.04 7.32 7.31 2ddjA6 VAL 39 H 0.13 0.18 0.09 -0.55 8.24 8.09 2ddjA6 VAL 39 HA -0.08 0.10 0.71 -0.75 4.13 4.10 2ddjA6 VAL 39 HB -0.17 -0.02 0.14 -0.04 2.12 2.03 2ddjA6 VAL 39 HG13 -0.26 0.00 -0.11 -0.04 0.97 0.56 2ddjA6 VAL 39 HG23 -0.14 -0.01 -0.09 -0.04 0.95 0.67 2ddjA6 TYR 40 H -0.02 0.61 0.32 -0.55 8.29 8.65 2ddjA6 TYR 40 HA 0.13 0.12 0.84 -0.75 4.56 4.90 2ddjA6 TYR 40 HB2 -0.53 0.02 0.02 -0.04 3.06 2.52 2ddjA6 TYR 40 HB3 -0.38 0.15 0.08 -0.04 2.98 2.79 2ddjA6 TYR 40 HD2 0.06 0.13 -0.04 -0.04 7.15 7.26 2ddjA6 TYR 40 HE2 0.04 0.09 -0.15 -0.04 6.85 6.78 2ddjA6 GLY 41 H -0.75 0.47 0.27 -0.55 8.43 7.87 2ddjA6 GLY 41 HA2 -0.20 0.31 0.84 -0.51 4.01 4.45 2ddjA6 GLY 41 HA3 -0.22 -0.00 0.30 -0.51 4.01 3.57 2ddjA6 GLY 42 H -2.10 0.16 0.03 -0.55 8.43 5.98 2ddjA6 GLY 42 HA2 -0.13 0.03 0.32 -0.51 4.01 3.72 2ddjA6 GLY 42 HA3 -0.20 0.06 0.34 -0.51 4.01 3.70 2ddjA6 CYS 43 H -0.28 0.15 -0.66 -0.55 8.50 7.17 2ddjA6 CYS 43 HA -0.01 0.12 0.58 -0.75 4.58 4.51 2ddjA6 CYS 43 HB2 -0.02 -0.11 0.18 -0.04 2.97 2.99 2ddjA6 CYS 43 HB3 -0.06 0.03 0.09 -0.04 2.97 2.99 2ddjA6 GLU 44 H 0.03 0.05 0.11 -0.55 8.60 8.25 2ddjA6 GLU 44 HA 0.09 0.04 0.37 -0.75 4.29 4.04 2ddjA6 GLU 44 HB2 0.06 -0.05 0.07 -0.04 2.09 2.12 2ddjA6 GLU 44 HB3 0.06 0.05 0.00 -0.04 1.99 2.06 2ddjA6 GLU 44 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 2ddjA6 GLU 44 HG3 0.03 0.04 0.09 -0.04 2.34 2.47 2ddjA6 GLY 45 H 0.11 0.30 0.23 -0.55 8.43 8.52 2ddjA6 GLY 45 HA2 0.16 0.00 0.47 -0.51 4.01 4.13 2ddjA6 GLY 45 HA3 0.20 0.16 0.25 -0.51 4.01 4.10 2ddjA6 ASN 46 H 0.08 0.13 0.08 -0.55 8.53 8.28 2ddjA6 ASN 46 HA 0.05 0.18 0.72 -0.75 4.76 4.95 2ddjA6 ASN 46 HB2 0.11 0.07 -0.01 -0.04 2.88 3.00 2ddjA6 ASN 46 HB3 0.28 -0.10 0.15 -0.04 2.79 3.07 2ddjA6 ASN 46 HD21 0.19 0.03 -0.00 -0.04 7.03 7.21 2ddjA6 ASN 46 HD22 0.16 0.00 -0.03 -0.04 7.74 7.83 2ddjA6 GLY 47 H 0.10 0.14 0.11 -0.55 8.43 8.23 2ddjA6 GLY 47 HA2 -0.10 0.12 0.22 -0.51 4.01 3.75 2ddjA6 GLY 47 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 2ddjA6 ASN 48 H -0.02 0.07 -0.49 -0.55 8.53 7.55 2ddjA6 ASN 48 HA -0.22 0.08 0.83 -0.75 4.76 4.69 2ddjA6 ASN 48 HB2 0.09 -0.01 0.12 -0.04 2.88 3.04 2ddjA6 ASN 48 HB3 -0.03 0.15 0.07 -0.04 2.79 2.95 2ddjA6 ASN 48 HD21 0.07 0.62 0.04 -0.04 7.03 7.72 2ddjA6 ASN 48 HD22 0.13 0.26 0.14 -0.04 7.74 8.23 2ddjA6 ASN 49 H -0.96 0.51 -0.32 -0.55 8.53 7.21 2ddjA6 ASN 49 HA -0.06 0.14 0.61 -0.75 4.76 4.69 2ddjA6 ASN 49 HB2 -0.14 0.06 -0.14 -0.04 2.88 2.62 2ddjA6 ASN 49 HB3 -0.27 -0.01 0.04 -0.04 2.79 2.52 2ddjA6 ASN 49 HD21 -0.33 0.05 0.02 -0.04 7.03 6.72 2ddjA6 ASN 49 HD22 -2.04 -0.07 -0.03 -0.04 7.74 5.57 2ddjA6 PHE 50 H 0.07 0.69 0.29 -0.55 8.34 8.84 2ddjA6 PHE 50 HA -0.21 0.20 0.88 -0.75 4.62 4.73 2ddjA6 PHE 50 HB2 0.16 0.05 -0.11 -0.04 3.15 3.21 2ddjA6 PHE 50 HB3 -0.10 -0.23 -0.03 -0.04 3.06 2.66 2ddjA6 PHE 50 HD2 -0.05 -0.05 -0.19 -0.04 7.28 6.95 2ddjA6 PHE 50 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 2ddjA6 PHE 50 HZ 0.01 -0.05 0.04 -0.04 7.32 7.28 2ddjA6 HIS 51 H -0.29 0.07 0.18 -0.55 8.41 7.83 2ddjA6 HIS 51 HA 0.11 0.20 0.31 -0.75 4.63 4.49 2ddjA6 HIS 51 HB2 0.02 -0.10 -0.04 -0.04 3.26 3.11 2ddjA6 HIS 51 HB3 0.04 0.07 0.08 -0.04 3.20 3.35 2ddjA6 HIS 51 HD2 0.04 0.08 -0.05 -0.04 6.97 6.99 2ddjA6 HIS 51 HE1 0.04 0.03 0.02 -0.04 7.75 7.80 2ddjA6 SER 52 H -0.04 0.10 0.01 -0.55 8.46 7.98 2ddjA6 SER 52 HA -0.68 0.24 0.49 -0.75 4.49 3.79 2ddjA6 SER 52 HB2 -0.31 -0.11 0.09 -0.04 3.95 3.57 2ddjA6 SER 52 HB3 -0.07 0.29 -0.15 -0.04 3.93 3.97 2ddjA6 ARG 53 H -1.19 0.23 0.08 -0.55 8.46 7.03 2ddjA6 ARG 53 HA -1.07 0.14 0.44 -0.75 4.34 3.09 2ddjA6 ARG 53 HB2 -1.26 0.07 0.09 -0.04 1.90 0.76 2ddjA6 ARG 53 HB3 -0.51 -0.03 0.10 -0.04 1.80 1.33 2ddjA6 ARG 53 HG2 -0.21 0.05 -0.02 -0.04 1.67 1.45 2ddjA6 ARG 53 HG3 -0.25 -0.00 -0.15 -0.04 1.67 1.23 2ddjA6 ARG 53 HD2 -0.13 -0.06 -0.00 -0.04 3.22 2.99 2ddjA6 ARG 53 HD3 -0.09 0.04 -0.04 -0.04 3.22 3.09 2ddjA6 GLU 54 H -0.35 0.08 -0.14 -0.55 8.60 7.65 2ddjA6 GLU 54 HA -0.16 0.14 0.31 -0.75 4.29 3.83 2ddjA6 GLU 54 HB2 -0.12 0.09 0.08 -0.04 2.09 2.10 2ddjA6 GLU 54 HB3 -0.15 -0.10 0.03 -0.04 1.99 1.72 2ddjA6 GLU 54 HG2 -0.04 0.07 -0.20 -0.04 2.34 2.12 2ddjA6 GLU 54 HG3 -0.03 0.08 -0.03 -0.04 2.34 2.31 2ddjA6 SER 55 H -0.15 0.06 -0.15 -0.55 8.46 7.67 2ddjA6 SER 55 HA -0.18 0.14 0.29 -0.75 4.49 3.99 2ddjA6 SER 55 HB2 -0.14 0.14 0.07 -0.04 3.95 3.97 2ddjA6 SER 55 HB3 -0.14 0.08 0.09 -0.04 3.93 3.92 2ddjA6 CYS 56 H -0.29 0.22 -0.40 -0.55 8.50 7.48 2ddjA6 CYS 56 HA -1.56 0.05 0.52 -0.75 4.58 2.85 2ddjA6 CYS 56 HB2 0.10 0.02 -0.01 -0.04 2.97 3.05 2ddjA6 CYS 56 HB3 -0.05 0.14 0.05 -0.04 2.97 3.07 2ddjA6 GLU 57 H -0.23 0.60 -0.04 -0.55 8.60 8.38 2ddjA6 GLU 57 HA -0.10 0.32 0.28 -0.75 4.29 4.04 2ddjA6 GLU 57 HB2 -0.13 -0.03 -0.02 -0.04 2.09 1.87 2ddjA6 GLU 57 HB3 -0.08 0.01 -0.09 -0.04 1.99 1.79 2ddjA6 GLU 57 HG2 0.01 0.08 -0.00 -0.04 2.34 2.39 2ddjA6 GLU 57 HG3 -0.08 -0.02 -0.00 -0.04 2.34 2.20 2ddjA6 ASP 58 H -0.22 0.43 -0.23 -0.55 8.40 7.83 2ddjA6 ASP 58 HA -0.11 0.01 0.33 -0.75 4.63 4.11 2ddjA6 ASP 58 HB2 -0.11 -0.04 0.03 -0.04 2.71 2.55 2ddjA6 ASP 58 HB3 -0.19 0.05 0.11 -0.04 2.70 2.63 2ddjA6 ALA 59 H -0.46 0.33 -0.35 -0.55 8.40 7.37 2ddjA6 ALA 59 HA -0.12 -0.02 0.51 -0.75 4.34 3.96 2ddjA6 ALA 59 HB3 -0.38 -0.01 0.11 -0.04 1.41 1.08 2ddjA6 CYS 60 H -0.31 0.74 0.07 -0.55 8.50 8.46 2ddjA6 CYS 60 HA -0.25 0.01 0.27 -0.75 4.58 3.85 2ddjA6 CYS 60 HB2 -1.49 -0.06 -0.13 -0.04 2.97 1.24 2ddjA6 CYS 60 HB3 -1.17 0.02 -0.08 -0.04 2.97 1.70 2ddjA6 PRO 61 HA -0.19 -0.02 0.31 -0.51 4.44 4.03 2ddjA6 PRO 61 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 2ddjA6 PRO 61 HB3 0.18 0.09 0.05 -0.04 2.02 2.30 2ddjA6 PRO 61 HG2 0.03 -0.04 0.21 -0.04 2.03 2.18 2ddjA6 PRO 61 HG3 0.11 0.19 0.24 -0.04 2.03 2.54 2ddjA6 PRO 61 HD2 0.04 0.01 0.11 -0.04 3.68 3.80 2ddjA6 PRO 61 HD3 0.26 0.01 0.43 -0.04 3.65 4.31 2ddjA6 VAL 62 H -0.19 0.16 0.18 -0.55 8.24 7.84 2ddjA6 VAL 62 HA -0.06 0.14 0.75 -0.75 4.13 4.21 2ddjA6 VAL 62 HB -0.04 0.16 0.03 -0.04 2.12 2.23 2ddjA6 VAL 62 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 2ddjA6 VAL 62 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 2ddjA6 VAL 63 H -0.04 0.13 0.12 -0.55 8.24 7.90 2ddjA6 VAL 63 HA -0.04 0.04 0.54 -0.75 4.13 3.92 2ddjA6 VAL 63 HB 0.00 0.04 -0.01 -0.04 2.12 2.11 2ddjA6 VAL 63 HG13 0.10 0.03 0.01 -0.04 0.97 1.06 2ddjA6 VAL 63 HG23 -0.03 0.01 0.06 -0.04 0.95 0.95 2ddjA6 ASP 64 H -0.02 0.09 0.12 -0.55 8.40 8.04 2ddjA6 ASP 64 HA -0.19 0.02 0.32 -0.75 4.63 4.03 2ddjA6 ASP 64 HB2 -0.06 0.06 0.09 -0.04 2.71 2.77 2ddjA6 ASP 64 HB3 -0.08 -0.03 0.11 -0.04 2.70 2.66 2ddjA6 HIS 65 H -0.49 0.14 0.17 -0.55 8.41 7.68 2ddjA6 HIS 65 HA -0.11 0.13 0.38 -0.75 4.63 4.28 2ddjA6 HIS 65 HB2 -0.71 -0.17 0.25 -0.04 3.26 2.59 2ddjA6 HIS 65 HB3 -0.21 0.03 0.13 -0.04 3.20 3.11 2ddjA6 HIS 65 HD2 -0.10 0.03 0.07 -0.04 6.97 6.93 2ddjA6 HIS 65 HE1 -0.10 -0.10 0.03 -0.04 7.75 7.53 2ddjA6 HIS 66 H -0.91 0.12 0.05 -0.55 8.41 7.13 2ddjA6 HIS 66 HA 0.11 0.07 0.36 -0.75 4.63 4.41 2ddjA6 HIS 66 HB2 0.08 0.04 0.09 -0.04 3.26 3.42 2ddjA6 HIS 66 HB3 0.09 -0.06 0.05 -0.04 3.20 3.24 2ddjA6 HIS 66 HD2 0.10 0.09 0.13 -0.04 6.97 7.25 2ddjA6 HIS 66 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 2ddjA6 HIS 67 H 0.18 0.69 0.38 -0.55 8.41 9.11 2ddjA6 HIS 67 HA 0.08 0.04 0.06 -0.75 4.63 4.06 2ddjA6 HIS 67 HB2 0.02 0.24 0.21 -0.04 3.26 3.69 2ddjA6 HIS 67 HB3 0.04 -0.10 0.15 -0.04 3.20 3.25 2ddjA6 HIS 67 HD2 -0.03 -0.09 -0.12 -0.04 6.97 6.68 2ddjA6 HIS 67 HE1 -0.05 -0.05 -0.00 -0.04 7.75 7.60 2ddjA6 HIS 68 H 0.01 0.17 0.14 -0.55 8.41 8.19 2ddjA6 HIS 68 HA 0.03 0.04 0.48 -0.75 4.63 4.43 2ddjA6 HIS 68 HB2 -0.00 0.07 0.17 -0.04 3.26 3.46 2ddjA6 HIS 68 HB3 -0.06 -0.04 0.17 -0.04 3.20 3.23 2ddjA6 HIS 68 HD2 0.03 0.02 -0.14 -0.04 6.97 6.83 2ddjA6 HIS 68 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2ddjA6 HIS 69 H 0.07 0.33 0.34 -0.55 8.41 8.61 2ddjA6 HIS 69 HA 0.12 -0.05 0.16 -0.75 4.63 4.10 2ddjA6 HIS 69 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 2ddjA6 HIS 69 HB3 -0.02 -0.02 0.18 -0.04 3.20 3.30 2ddjA6 HIS 69 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 2ddjA6 HIS 69 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.68 2ddjA6 HIS 70 H 0.01 0.01 -0.04 -0.55 8.41 7.85 2ddjA6 HIS 70 HA 0.00 0.10 0.40 -0.75 4.63 4.38 2ddjA6 HIS 70 HB2 0.04 0.08 -0.06 -0.04 3.26 3.28 2ddjA6 HIS 70 HB3 -0.04 0.03 0.06 -0.04 3.20 3.21 2ddjA6 HIS 70 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2ddjA6 HIS 70 HE1 0.01 -0.02 0.02 -0.04 7.75 7.72