============================================================================= 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 -13.924 -4.698 2.922 -99.200 -91.000 TRP 22 1.040 5.163 17.712 -6.019 -99.200 -91.000 TRP6 22 1.020 2.771 17.591 -6.261 -99.200 -91.000 TRP 26 1.040 7.445 3.443 -0.440 -99.200 -91.000 TRP6 26 1.020 8.419 1.958 -2.043 -99.200 -91.000 TYR 28 0.840 -0.450 -5.072 -3.854 -99.200 -91.000 HIS 36 0.900 3.283 2.444 -7.472 -99.200 -91.000 PHE 38 1.000 1.183 7.409 -3.098 -99.200 -91.000 TYR 40 0.840 -0.412 11.920 1.019 -99.200 -91.000 PHE 50 1.000 0.133 0.529 2.934 -99.200 -91.000 HIS 51 0.900 3.392 3.974 7.569 -99.200 -91.000 HIS 65 0.900 2.702 -18.966 4.601 -99.200 -91.000 HIS 66 0.900 -4.707 -15.909 2.874 -99.200 -91.000 HIS 67 0.900 -2.076 -19.332 -2.523 -99.200 -91.000 HIS 68 0.900 -10.108 -17.712 -0.089 -99.200 -91.000 HIS 69 0.900 -9.262 -25.559 -1.564 -99.200 -91.000 HIS 70 0.900 -16.091 -26.251 -5.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA19 GLU 1 HA -0.08 -0.11 0.26 -0.75 4.29 3.61 2ddiA19 GLU 1 HB2 -0.07 0.19 0.15 -0.04 2.09 2.32 2ddiA19 GLU 1 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 2ddiA19 GLU 1 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2ddiA19 GLU 1 HG3 -0.05 0.07 -0.12 -0.04 2.34 2.19 2ddiA19 ALA 2 H 0.01 0.38 0.23 -0.55 8.40 8.47 2ddiA19 ALA 2 HA 0.04 0.07 0.39 -0.75 4.34 4.08 2ddiA19 ALA 2 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 2ddiA19 GLU 3 H -0.06 -0.09 0.16 -0.55 8.60 8.06 2ddiA19 GLU 3 HA -0.09 0.27 0.88 -0.75 4.29 4.59 2ddiA19 GLU 3 HB2 -0.39 -0.12 0.15 -0.04 2.09 1.70 2ddiA19 GLU 3 HB3 -0.45 0.05 0.03 -0.04 1.99 1.58 2ddiA19 GLU 3 HG2 -0.05 0.08 0.06 -0.04 2.34 2.40 2ddiA19 GLU 3 HG3 0.24 0.00 -0.20 -0.04 2.34 2.34 2ddiA19 ALA 4 H -0.34 -0.03 0.22 -0.55 8.40 7.70 2ddiA19 ALA 4 HA -0.12 0.26 0.78 -0.75 4.34 4.51 2ddiA19 ALA 4 HB3 -0.17 0.02 0.03 -0.04 1.41 1.26 2ddiA19 GLU 5 H -0.04 -0.21 0.12 -0.55 8.60 7.92 2ddiA19 GLU 5 HA 0.05 0.10 0.38 -0.75 4.29 4.07 2ddiA19 GLU 5 HB2 0.04 -0.06 0.17 -0.04 2.09 2.20 2ddiA19 GLU 5 HB3 0.05 0.09 0.00 -0.04 1.99 2.09 2ddiA19 GLU 5 HG2 -0.01 0.08 0.07 -0.04 2.34 2.44 2ddiA19 GLU 5 HG3 0.04 0.07 0.06 -0.04 2.34 2.46 2ddiA19 PHE 6 H 0.08 0.18 -0.08 -0.55 8.34 7.96 2ddiA19 PHE 6 HA -0.02 0.16 0.44 -0.75 4.62 4.44 2ddiA19 PHE 6 HB2 -0.01 0.10 -0.32 -0.04 3.15 2.87 2ddiA19 PHE 6 HB3 -0.02 -0.02 -0.23 -0.04 3.06 2.75 2ddiA19 PHE 6 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 2ddiA19 PHE 6 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2ddiA19 PHE 6 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27 2ddiA19 THR 7 H -1.37 0.19 0.01 -0.55 8.28 6.56 2ddiA19 THR 7 HA -0.17 0.12 0.70 -0.75 4.39 4.29 2ddiA19 THR 7 HB -0.52 -0.02 0.14 -0.04 4.32 3.87 2ddiA19 THR 7 HG23 -0.12 0.03 -0.10 -0.04 1.22 0.99 2ddiA19 ASP 8 H -0.02 0.24 0.04 -0.55 8.40 8.11 2ddiA19 ASP 8 HA 0.15 0.10 0.44 -0.75 4.63 4.56 2ddiA19 ASP 8 HB2 0.02 0.09 -0.00 -0.04 2.71 2.77 2ddiA19 ASP 8 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 2ddiA19 ALA 9 H 0.10 0.19 0.13 -0.55 8.40 8.28 2ddiA19 ALA 9 HA 0.04 0.08 0.40 -0.75 4.34 4.11 2ddiA19 ALA 9 HB3 0.07 0.01 -0.02 -0.04 1.41 1.42 2ddiA19 CYS 10 H 0.05 0.03 -0.46 -0.55 8.50 7.57 2ddiA19 CYS 10 HA 0.16 0.06 0.25 -0.75 4.58 4.30 2ddiA19 CYS 10 HB2 -0.07 -0.01 0.03 -0.04 2.97 2.88 2ddiA19 CYS 10 HB3 -0.01 -0.00 -0.01 -0.04 2.97 2.90 2ddiA19 VAL 11 H 0.02 0.36 -0.53 -0.55 8.24 7.53 2ddiA19 VAL 11 HA 0.12 0.01 0.46 -0.75 4.13 3.97 2ddiA19 VAL 11 HB -0.02 0.11 -0.00 -0.04 2.12 2.17 2ddiA19 VAL 11 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 2ddiA19 VAL 11 HG23 -0.02 -0.03 0.00 -0.04 0.95 0.86 2ddiA19 LEU 12 H 0.03 0.37 -0.27 -0.55 8.37 7.96 2ddiA19 LEU 12 HA -0.00 0.01 0.49 -0.75 4.35 4.09 2ddiA19 LEU 12 HB2 -0.01 -0.08 0.09 -0.04 1.64 1.60 2ddiA19 LEU 12 HB3 0.01 0.07 0.22 -0.04 1.64 1.90 2ddiA19 LEU 12 HG -0.01 0.12 -0.12 -0.04 1.64 1.59 2ddiA19 LEU 12 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2ddiA19 LEU 12 HD23 0.01 -0.06 0.05 -0.04 0.89 0.85 2ddiA19 PRO 13 HA -0.05 0.15 0.37 -0.51 4.44 4.41 2ddiA19 PRO 13 HB2 -0.03 0.09 0.09 -0.04 2.28 2.38 2ddiA19 PRO 13 HB3 -0.02 0.01 0.16 -0.04 2.02 2.12 2ddiA19 PRO 13 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 2ddiA19 PRO 13 HG3 -0.01 0.01 0.11 -0.04 2.03 2.09 2ddiA19 PRO 13 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 2ddiA19 PRO 13 HD3 -0.01 0.22 0.31 -0.04 3.65 4.13 2ddiA19 ALA 14 H -0.15 0.07 0.17 -0.55 8.40 7.95 2ddiA19 ALA 14 HA -0.18 0.11 0.60 -0.75 4.34 4.10 2ddiA19 ALA 14 HB3 -0.86 0.02 0.04 -0.04 1.41 0.58 2ddiA19 VAL 15 H 0.10 0.30 0.24 -0.55 8.24 8.32 2ddiA19 VAL 15 HA 0.10 0.14 0.79 -0.75 4.13 4.40 2ddiA19 VAL 15 HB 0.12 -0.15 0.08 -0.04 2.12 2.14 2ddiA19 VAL 15 HG13 0.11 0.03 -0.04 -0.04 0.97 1.03 2ddiA19 VAL 15 HG23 0.04 0.03 -0.26 -0.04 0.95 0.72 2ddiA19 GLN 16 H 0.16 0.09 0.18 -0.55 8.47 8.35 2ddiA19 GLN 16 HA 0.30 0.09 0.74 -0.75 4.36 4.73 2ddiA19 GLN 16 HB2 0.15 -0.05 0.10 -0.04 2.15 2.31 2ddiA19 GLN 16 HB3 0.32 0.12 -0.09 -0.04 2.02 2.32 2ddiA19 GLN 16 HG2 0.09 0.08 -0.20 -0.04 2.40 2.34 2ddiA19 GLN 16 HG3 0.12 -0.05 -0.06 -0.04 2.39 2.36 2ddiA19 GLN 16 HE21 -1.04 0.02 -0.14 -0.04 6.97 5.78 2ddiA19 GLN 16 HE22 -0.82 -0.04 -0.05 -0.04 7.69 6.74 2ddiA19 GLY 17 H 0.14 -0.11 0.05 -0.55 8.43 7.95 2ddiA19 GLY 17 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 2ddiA19 GLY 17 HA3 0.05 0.09 0.49 -0.51 4.01 4.13 2ddiA19 PRO 18 HA 0.04 0.11 0.38 -0.51 4.44 4.45 2ddiA19 PRO 18 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 2ddiA19 PRO 18 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2ddiA19 PRO 18 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2ddiA19 PRO 18 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2ddiA19 PRO 18 HD2 0.01 0.03 0.23 -0.04 3.68 3.92 2ddiA19 PRO 18 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 2ddiA19 CYS 19 H -0.04 0.00 -0.27 -0.55 8.50 7.64 2ddiA19 CYS 19 HA -0.14 0.01 0.34 -0.75 4.58 4.05 2ddiA19 CYS 19 HB2 -0.20 0.16 0.10 -0.04 2.97 2.98 2ddiA19 CYS 19 HB3 -0.23 -0.14 0.21 -0.04 2.97 2.76 2ddiA19 ARG 20 H -0.36 0.03 0.20 -0.55 8.46 7.78 2ddiA19 ARG 20 HA -1.30 0.24 0.73 -0.75 4.34 3.25 2ddiA19 ARG 20 HB2 -0.28 -0.05 0.08 -0.04 1.90 1.61 2ddiA19 ARG 20 HB3 -0.40 -0.02 0.15 -0.04 1.80 1.49 2ddiA19 ARG 20 HG2 -0.05 -0.05 0.02 -0.04 1.67 1.55 2ddiA19 ARG 20 HG3 0.05 0.03 0.03 -0.04 1.67 1.74 2ddiA19 ARG 20 HD2 -0.08 -0.07 -0.07 -0.04 3.22 2.96 2ddiA19 ARG 20 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.09 2ddiA19 GLY 21 H -0.63 0.03 0.05 -0.55 8.43 7.33 2ddiA19 GLY 21 HA2 -0.61 0.12 0.75 -0.51 4.01 3.76 2ddiA19 GLY 21 HA3 -0.37 0.01 0.27 -0.51 4.01 3.41 2ddiA19 TRP 22 H -0.13 0.14 0.05 -0.55 7.97 7.49 2ddiA19 TRP 22 HA -0.08 0.41 0.90 -0.75 4.62 5.10 2ddiA19 TRP 22 HB2 -0.04 -0.05 0.12 -0.04 3.23 3.23 2ddiA19 TRP 22 HB3 -0.05 -0.01 -0.03 -0.04 3.23 3.10 2ddiA19 TRP 22 HD1 -0.02 -0.06 -0.01 -0.04 7.22 7.09 2ddiA19 TRP 22 HE1 -0.02 -0.05 -0.01 -0.04 10.20 10.08 2ddiA19 TRP 22 HE3 -0.06 0.20 -0.17 -0.04 7.59 7.52 2ddiA19 TRP 22 HZ2 -0.01 -0.06 -0.00 -0.04 7.44 7.32 2ddiA19 TRP 22 HZ3 -0.04 0.07 -0.19 -0.04 7.13 6.93 2ddiA19 TRP 22 HH2 -0.01 0.03 0.00 -0.04 7.19 7.17 2ddiA19 GLU 23 H 0.13 0.75 0.16 -0.55 8.60 9.08 2ddiA19 GLU 23 HA 0.06 0.13 0.66 -0.75 4.29 4.40 2ddiA19 GLU 23 HB2 -0.00 -0.02 -0.16 -0.04 2.09 1.86 2ddiA19 GLU 23 HB3 0.01 -0.12 -0.21 -0.04 1.99 1.63 2ddiA19 GLU 23 HG2 0.22 -0.06 -0.11 -0.04 2.34 2.35 2ddiA19 GLU 23 HG3 0.21 0.07 -0.28 -0.04 2.34 2.30 2ddiA19 PRO 24 HA -0.15 0.22 0.74 -0.51 4.44 4.74 2ddiA19 PRO 24 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 2ddiA19 PRO 24 HB3 -0.03 -0.00 0.09 -0.04 2.02 2.03 2ddiA19 PRO 24 HG2 0.07 0.01 0.16 -0.04 2.03 2.23 2ddiA19 PRO 24 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2ddiA19 PRO 24 HD2 0.06 0.05 0.27 -0.04 3.68 4.02 2ddiA19 PRO 24 HD3 0.06 0.24 0.14 -0.04 3.65 4.05 2ddiA19 ARG 25 H -0.46 0.59 0.38 -0.55 8.46 8.41 2ddiA19 ARG 25 HA 0.09 0.19 0.67 -0.75 4.34 4.53 2ddiA19 ARG 25 HB2 -0.89 -0.00 -0.03 -0.04 1.90 0.93 2ddiA19 ARG 25 HB3 -0.07 -0.03 0.17 -0.04 1.80 1.83 2ddiA19 ARG 25 HG2 0.01 -0.03 -0.60 -0.04 1.67 1.02 2ddiA19 ARG 25 HG3 -0.29 -0.06 -0.12 -0.04 1.67 1.16 2ddiA19 ARG 25 HD2 -0.04 0.02 -0.13 -0.04 3.22 3.03 2ddiA19 ARG 25 HD3 0.09 0.11 0.14 -0.04 3.22 3.52 2ddiA19 TRP 26 H 0.38 0.47 0.23 -0.55 7.97 8.50 2ddiA19 TRP 26 HA 0.24 0.27 0.83 -0.75 4.62 5.21 2ddiA19 TRP 26 HB2 0.18 -0.13 -0.28 -0.04 3.23 2.96 2ddiA19 TRP 26 HB3 0.12 0.03 -0.25 -0.04 3.23 3.08 2ddiA19 TRP 26 HD1 0.07 0.11 -0.64 -0.04 7.22 6.72 2ddiA19 TRP 26 HE1 0.05 0.06 -0.16 -0.04 10.20 10.12 2ddiA19 TRP 26 HE3 0.03 0.04 -0.44 -0.04 7.59 7.18 2ddiA19 TRP 26 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.42 2ddiA19 TRP 26 HZ3 0.05 0.24 -0.16 -0.04 7.13 7.22 2ddiA19 TRP 26 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 2ddiA19 ALA 27 H 0.03 0.71 0.22 -0.55 8.40 8.81 2ddiA19 ALA 27 HA 0.29 0.02 0.49 -0.75 4.34 4.39 2ddiA19 ALA 27 HB3 -0.47 0.07 -0.05 -0.04 1.41 0.93 2ddiA19 TYR 28 H 0.21 0.12 0.07 -0.55 8.29 8.14 2ddiA19 TYR 28 HA -0.03 0.02 0.42 -0.75 4.56 4.21 2ddiA19 TYR 28 HB2 -0.09 -0.03 0.02 -0.04 3.06 2.92 2ddiA19 TYR 28 HB3 -0.00 0.12 0.12 -0.04 2.98 3.18 2ddiA19 TYR 28 HD2 -0.04 0.13 -0.27 -0.04 7.15 6.93 2ddiA19 TYR 28 HE2 -0.02 0.04 -0.22 -0.04 6.85 6.61 2ddiA19 SER 29 H -0.58 0.55 0.08 -0.55 8.46 7.96 2ddiA19 SER 29 HA -0.03 0.28 0.66 -0.75 4.49 4.64 2ddiA19 SER 29 HB2 0.05 0.17 0.19 -0.04 3.95 4.32 2ddiA19 SER 29 HB3 -0.01 -0.15 0.03 -0.04 3.93 3.76 2ddiA19 PRO 30 HA 0.06 0.11 0.50 -0.51 4.44 4.60 2ddiA19 PRO 30 HB2 0.06 0.03 0.04 -0.04 2.28 2.37 2ddiA19 PRO 30 HB3 0.21 0.05 0.08 -0.04 2.02 2.32 2ddiA19 PRO 30 HG2 0.03 -0.04 0.13 -0.04 2.03 2.11 2ddiA19 PRO 30 HG3 0.08 0.12 0.16 -0.04 2.03 2.34 2ddiA19 PRO 30 HD2 0.04 0.13 0.19 -0.04 3.68 3.99 2ddiA19 PRO 30 HD3 0.21 0.37 0.02 -0.04 3.65 4.21 2ddiA19 LEU 31 H -0.02 0.21 -0.09 -0.55 8.37 7.92 2ddiA19 LEU 31 HA -0.02 0.09 0.41 -0.75 4.35 4.07 2ddiA19 LEU 31 HB2 -0.03 0.01 -0.00 -0.04 1.64 1.58 2ddiA19 LEU 31 HB3 -0.03 0.02 0.08 -0.04 1.64 1.67 2ddiA19 LEU 31 HG -0.01 -0.01 0.03 -0.04 1.64 1.61 2ddiA19 LEU 31 HD13 -0.01 0.00 0.06 -0.04 0.93 0.95 2ddiA19 LEU 31 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 2ddiA19 LEU 32 H -0.10 0.15 -0.69 -0.55 8.37 7.19 2ddiA19 LEU 32 HA -0.05 0.14 0.71 -0.75 4.35 4.39 2ddiA19 LEU 32 HB2 -0.07 0.08 0.08 -0.04 1.64 1.69 2ddiA19 LEU 32 HB3 -0.04 0.01 0.05 -0.04 1.64 1.61 2ddiA19 LEU 32 HG -0.06 -0.06 -0.26 -0.04 1.64 1.22 2ddiA19 LEU 32 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 2ddiA19 LEU 32 HD23 -0.06 0.00 0.03 -0.04 0.89 0.82 2ddiA19 GLN 33 H -0.12 0.11 -0.22 -0.55 8.47 7.69 2ddiA19 GLN 33 HA -0.07 -0.01 0.40 -0.75 4.36 3.92 2ddiA19 GLN 33 HB2 -0.02 0.01 -0.07 -0.04 2.15 2.03 2ddiA19 GLN 33 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 2ddiA19 GLN 33 HG2 0.09 0.01 0.18 -0.04 2.40 2.64 2ddiA19 GLN 33 HG3 0.03 -0.03 0.09 -0.04 2.39 2.44 2ddiA19 GLN 33 HE21 0.04 0.08 0.20 -0.04 6.97 7.25 2ddiA19 GLN 33 HE22 0.03 -0.05 0.07 -0.04 7.69 7.69 2ddiA19 GLN 34 H -0.50 0.40 -0.16 -0.55 8.47 7.66 2ddiA19 GLN 34 HA -0.15 0.14 0.53 -0.75 4.36 4.13 2ddiA19 GLN 34 HB2 -0.04 0.12 -0.38 -0.04 2.15 1.82 2ddiA19 GLN 34 HB3 -0.03 0.02 -0.16 -0.04 2.02 1.81 2ddiA19 GLN 34 HG2 0.05 -0.04 0.13 -0.04 2.40 2.50 2ddiA19 GLN 34 HG3 0.05 0.04 0.15 -0.04 2.39 2.58 2ddiA19 GLN 34 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 2ddiA19 GLN 34 HE22 0.02 -0.05 0.01 -0.04 7.69 7.63 2ddiA19 CYS 35 H 0.05 0.15 0.12 -0.55 8.50 8.27 2ddiA19 CYS 35 HA -0.02 0.23 0.77 -0.75 4.58 4.80 2ddiA19 CYS 35 HB2 0.17 -0.03 -0.02 -0.04 2.97 3.04 2ddiA19 CYS 35 HB3 0.38 -0.02 -0.23 -0.04 2.97 3.05 2ddiA19 HIS 36 H -0.18 0.65 0.32 -0.55 8.41 8.65 2ddiA19 HIS 36 HA 0.12 0.10 0.78 -0.75 4.63 4.88 2ddiA19 HIS 36 HB2 -0.11 0.02 0.10 -0.04 3.26 3.24 2ddiA19 HIS 36 HB3 -0.02 -0.00 -0.14 -0.04 3.20 3.00 2ddiA19 HIS 36 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.83 2ddiA19 HIS 36 HE1 -0.10 -0.08 -0.08 -0.04 7.75 7.44 2ddiA19 PRO 37 HA -1.44 0.18 0.71 -0.51 4.44 3.39 2ddiA19 PRO 37 HB2 -0.48 0.02 -0.03 -0.04 2.28 1.75 2ddiA19 PRO 37 HB3 -1.27 0.00 0.07 -0.04 2.02 0.78 2ddiA19 PRO 37 HG2 -0.33 0.03 0.04 -0.04 2.03 1.73 2ddiA19 PRO 37 HG3 -0.81 -0.01 0.05 -0.04 2.03 1.21 2ddiA19 PRO 37 HD2 -0.23 0.11 0.20 -0.04 3.68 3.73 2ddiA19 PRO 37 HD3 -0.52 0.11 0.21 -0.04 3.65 3.40 2ddiA19 PHE 38 H -0.31 0.61 0.35 -0.55 8.34 8.44 2ddiA19 PHE 38 HA -0.09 0.07 0.47 -0.75 4.62 4.32 2ddiA19 PHE 38 HB2 0.01 -0.03 0.05 -0.04 3.15 3.13 2ddiA19 PHE 38 HB3 0.02 0.11 -0.32 -0.04 3.06 2.83 2ddiA19 PHE 38 HD2 -0.04 0.06 -0.42 -0.04 7.28 6.84 2ddiA19 PHE 38 HE2 0.05 0.13 -0.17 -0.04 7.38 7.35 2ddiA19 PHE 38 HZ -0.18 0.00 -0.01 -0.04 7.32 7.09 2ddiA19 VAL 39 H 0.06 0.17 0.10 -0.55 8.24 8.02 2ddiA19 VAL 39 HA -0.14 0.11 0.73 -0.75 4.13 4.08 2ddiA19 VAL 39 HB -0.23 -0.03 0.11 -0.04 2.12 1.93 2ddiA19 VAL 39 HG13 -0.42 0.01 -0.12 -0.04 0.97 0.39 2ddiA19 VAL 39 HG23 -0.24 -0.01 -0.05 -0.04 0.95 0.61 2ddiA19 TYR 40 H -0.03 0.54 0.31 -0.55 8.29 8.56 2ddiA19 TYR 40 HA 0.09 0.19 0.79 -0.75 4.56 4.88 2ddiA19 TYR 40 HB2 -0.58 0.02 -0.04 -0.04 3.06 2.41 2ddiA19 TYR 40 HB3 -0.35 0.18 0.06 -0.04 2.98 2.83 2ddiA19 TYR 40 HD2 0.07 0.17 0.01 -0.04 7.15 7.36 2ddiA19 TYR 40 HE2 0.05 0.08 -0.16 -0.04 6.85 6.78 2ddiA19 GLY 41 H -1.02 0.22 0.18 -0.55 8.43 7.27 2ddiA19 GLY 41 HA2 -0.14 0.26 0.87 -0.51 4.01 4.49 2ddiA19 GLY 41 HA3 -0.16 0.15 0.33 -0.51 4.01 3.81 2ddiA19 GLY 42 H -1.95 0.13 0.05 -0.55 8.43 6.11 2ddiA19 GLY 42 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 2ddiA19 GLY 42 HA3 -0.16 0.07 0.47 -0.51 4.01 3.88 2ddiA19 CYS 43 H -0.23 0.26 -0.69 -0.55 8.50 7.30 2ddiA19 CYS 43 HA -0.00 0.10 0.54 -0.75 4.58 4.47 2ddiA19 CYS 43 HB2 -0.01 -0.12 0.22 -0.04 2.97 3.01 2ddiA19 CYS 43 HB3 -0.05 0.03 0.12 -0.04 2.97 3.03 2ddiA19 GLU 44 H 0.04 0.04 0.12 -0.55 8.60 8.25 2ddiA19 GLU 44 HA 0.10 0.04 0.36 -0.75 4.29 4.03 2ddiA19 GLU 44 HB2 0.06 -0.08 0.07 -0.04 2.09 2.11 2ddiA19 GLU 44 HB3 0.07 0.05 -0.03 -0.04 1.99 2.04 2ddiA19 GLU 44 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 2ddiA19 GLU 44 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 2ddiA19 GLY 45 H 0.13 0.33 0.22 -0.55 8.43 8.57 2ddiA19 GLY 45 HA2 0.16 -0.02 0.34 -0.51 4.01 3.98 2ddiA19 GLY 45 HA3 0.28 0.15 0.28 -0.51 4.01 4.21 2ddiA19 ASN 46 H 0.05 0.12 0.11 -0.55 8.53 8.26 2ddiA19 ASN 46 HA 0.02 0.15 0.64 -0.75 4.76 4.81 2ddiA19 ASN 46 HB2 -0.02 0.13 0.01 -0.04 2.88 2.96 2ddiA19 ASN 46 HB3 -0.00 -0.11 0.15 -0.04 2.79 2.78 2ddiA19 ASN 46 HD21 -0.01 0.51 0.01 -0.04 7.03 7.50 2ddiA19 ASN 46 HD22 0.01 -0.08 -0.09 -0.04 7.74 7.53 2ddiA19 GLY 47 H -0.01 0.14 0.13 -0.55 8.43 8.15 2ddiA19 GLY 47 HA2 -0.08 0.12 0.26 -0.51 4.01 3.80 2ddiA19 GLY 47 HA3 -0.03 0.00 0.32 -0.51 4.01 3.78 2ddiA19 ASN 48 H -0.05 0.07 -0.48 -0.55 8.53 7.52 2ddiA19 ASN 48 HA 0.04 0.02 0.55 -0.75 4.76 4.62 2ddiA19 ASN 48 HB2 0.05 0.17 -0.09 -0.04 2.88 2.97 2ddiA19 ASN 48 HB3 -0.04 0.05 0.04 -0.04 2.79 2.80 2ddiA19 ASN 48 HD21 0.02 0.69 0.05 -0.04 7.03 7.76 2ddiA19 ASN 48 HD22 0.09 0.38 0.15 -0.04 7.74 8.32 2ddiA19 ASN 49 H -0.59 0.52 -0.13 -0.55 8.53 7.78 2ddiA19 ASN 49 HA 0.05 0.16 0.70 -0.75 4.76 4.92 2ddiA19 ASN 49 HB2 -0.17 0.13 -0.23 -0.04 2.88 2.57 2ddiA19 ASN 49 HB3 -0.29 -0.02 0.02 -0.04 2.79 2.46 2ddiA19 ASN 49 HD21 -0.75 0.03 -0.07 -0.04 7.03 6.19 2ddiA19 ASN 49 HD22 -1.86 -0.06 -0.06 -0.04 7.74 5.71 2ddiA19 PHE 50 H 0.17 0.72 0.30 -0.55 8.34 8.98 2ddiA19 PHE 50 HA -0.42 0.18 0.85 -0.75 4.62 4.48 2ddiA19 PHE 50 HB2 0.17 0.05 -0.11 -0.04 3.15 3.23 2ddiA19 PHE 50 HB3 -0.02 -0.17 -0.06 -0.04 3.06 2.77 2ddiA19 PHE 50 HD2 -0.01 -0.00 -0.22 -0.04 7.28 7.01 2ddiA19 PHE 50 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2ddiA19 PHE 50 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 2ddiA19 HIS 51 H -0.27 0.11 0.15 -0.55 8.41 7.85 2ddiA19 HIS 51 HA 0.14 0.20 0.35 -0.75 4.63 4.56 2ddiA19 HIS 51 HB2 0.07 -0.08 -0.01 -0.04 3.26 3.19 2ddiA19 HIS 51 HB3 0.07 0.05 0.09 -0.04 3.20 3.37 2ddiA19 HIS 51 HD2 0.03 0.05 -0.05 -0.04 6.97 6.95 2ddiA19 HIS 51 HE1 0.07 0.04 0.04 -0.04 7.75 7.86 2ddiA19 SER 52 H 0.10 0.12 -0.06 -0.55 8.46 8.08 2ddiA19 SER 52 HA -0.38 0.24 0.55 -0.75 4.49 4.15 2ddiA19 SER 52 HB2 -0.24 -0.15 0.04 -0.04 3.95 3.56 2ddiA19 SER 52 HB3 -0.04 0.27 -0.15 -0.04 3.93 3.97 2ddiA19 ARG 53 H -1.15 0.21 0.08 -0.55 8.46 7.05 2ddiA19 ARG 53 HA -1.31 0.15 0.40 -0.75 4.34 2.82 2ddiA19 ARG 53 HB2 -1.89 0.08 0.07 -0.04 1.90 0.12 2ddiA19 ARG 53 HB3 -0.65 -0.06 0.12 -0.04 1.80 1.16 2ddiA19 ARG 53 HG2 -0.28 0.04 -0.02 -0.04 1.67 1.37 2ddiA19 ARG 53 HG3 -0.31 -0.01 -0.22 -0.04 1.67 1.09 2ddiA19 ARG 53 HD2 -0.23 -0.09 -0.01 -0.04 3.22 2.85 2ddiA19 ARG 53 HD3 0.02 0.09 -0.04 -0.04 3.22 3.24 2ddiA19 GLU 54 H -0.37 0.07 -0.09 -0.55 8.60 7.67 2ddiA19 GLU 54 HA -0.14 0.15 0.33 -0.75 4.29 3.87 2ddiA19 GLU 54 HB2 -0.12 0.10 0.09 -0.04 2.09 2.11 2ddiA19 GLU 54 HB3 -0.14 -0.07 0.09 -0.04 1.99 1.82 2ddiA19 GLU 54 HG2 -0.04 0.05 -0.17 -0.04 2.34 2.13 2ddiA19 GLU 54 HG3 -0.05 0.08 -0.01 -0.04 2.34 2.31 2ddiA19 SER 55 H -0.05 0.10 -0.12 -0.55 8.46 7.83 2ddiA19 SER 55 HA 0.02 0.11 0.18 -0.75 4.49 4.05 2ddiA19 SER 55 HB2 0.35 0.11 0.05 -0.04 3.95 4.41 2ddiA19 SER 55 HB3 0.21 0.05 0.06 -0.04 3.93 4.20 2ddiA19 CYS 56 H -0.16 0.25 -0.64 -0.55 8.50 7.40 2ddiA19 CYS 56 HA -1.35 0.07 0.62 -0.75 4.58 3.17 2ddiA19 CYS 56 HB2 0.05 0.07 -0.01 -0.04 2.97 3.04 2ddiA19 CYS 56 HB3 -0.09 0.15 0.01 -0.04 2.97 3.00 2ddiA19 GLU 57 H -0.17 0.56 0.03 -0.55 8.60 8.47 2ddiA19 GLU 57 HA -0.06 0.29 0.42 -0.75 4.29 4.19 2ddiA19 GLU 57 HB2 -0.09 0.00 0.07 -0.04 2.09 2.03 2ddiA19 GLU 57 HB3 -0.04 -0.03 -0.03 -0.04 1.99 1.84 2ddiA19 GLU 57 HG2 0.04 0.10 0.09 -0.04 2.34 2.53 2ddiA19 GLU 57 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2ddiA19 ASP 58 H -0.12 0.50 -0.21 -0.55 8.40 8.02 2ddiA19 ASP 58 HA -0.05 0.02 0.41 -0.75 4.63 4.25 2ddiA19 ASP 58 HB2 -0.04 -0.07 -0.02 -0.04 2.71 2.54 2ddiA19 ASP 58 HB3 -0.04 -0.00 0.07 -0.04 2.70 2.69 2ddiA19 ALA 59 H -0.24 0.31 -0.29 -0.55 8.40 7.63 2ddiA19 ALA 59 HA -0.05 0.01 0.40 -0.75 4.34 3.95 2ddiA19 ALA 59 HB3 -0.28 -0.02 0.11 -0.04 1.41 1.18 2ddiA19 CYS 60 H -0.27 0.54 -0.19 -0.55 8.50 8.04 2ddiA19 CYS 60 HA -0.24 0.15 0.75 -0.75 4.58 4.48 2ddiA19 CYS 60 HB2 -0.55 -0.09 0.05 -0.04 2.97 2.33 2ddiA19 CYS 60 HB3 -1.27 0.02 0.03 -0.04 2.97 1.72 2ddiA19 PRO 61 HA 0.02 0.01 0.62 -0.51 4.44 4.58 2ddiA19 PRO 61 HB2 -0.03 -0.10 0.18 -0.04 2.28 2.29 2ddiA19 PRO 61 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2ddiA19 PRO 61 HG2 -0.05 0.06 -0.11 -0.04 2.03 1.89 2ddiA19 PRO 61 HG3 -0.04 -0.02 0.02 -0.04 2.03 1.94 2ddiA19 PRO 61 HD2 -0.09 0.02 0.03 -0.04 3.68 3.59 2ddiA19 PRO 61 HD3 -0.08 0.32 -0.27 -0.04 3.65 3.57 2ddiA19 VAL 62 H -0.00 0.09 0.15 -0.55 8.24 7.93 2ddiA19 VAL 62 HA 0.05 0.21 0.87 -0.75 4.13 4.50 2ddiA19 VAL 62 HB 0.01 0.04 0.01 -0.04 2.12 2.13 2ddiA19 VAL 62 HG13 0.03 -0.00 0.12 -0.04 0.97 1.08 2ddiA19 VAL 62 HG23 0.03 0.02 0.06 -0.04 0.95 1.03 2ddiA19 VAL 63 H -0.01 0.09 0.12 -0.55 8.24 7.89 2ddiA19 VAL 63 HA -0.08 -0.05 0.26 -0.75 4.13 3.51 2ddiA19 VAL 63 HB -0.13 0.04 0.09 -0.04 2.12 2.07 2ddiA19 VAL 63 HG13 -0.18 0.06 0.02 -0.04 0.97 0.83 2ddiA19 VAL 63 HG23 -0.09 -0.00 0.12 -0.04 0.95 0.94 2ddiA19 ASP 64 H -0.25 0.01 0.13 -0.55 8.40 7.74 2ddiA19 ASP 64 HA -0.24 0.11 0.31 -0.75 4.63 4.06 2ddiA19 ASP 64 HB2 -0.17 0.12 0.12 -0.04 2.71 2.74 2ddiA19 ASP 64 HB3 -0.96 0.00 0.11 -0.04 2.70 1.81 2ddiA19 HIS 65 H -0.23 0.08 0.14 -0.55 8.41 7.85 2ddiA19 HIS 65 HA -0.10 0.09 0.42 -0.75 4.63 4.29 2ddiA19 HIS 65 HB2 0.01 -0.04 0.05 -0.04 3.26 3.23 2ddiA19 HIS 65 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 2ddiA19 HIS 65 HD2 -0.04 0.01 0.03 -0.04 6.97 6.93 2ddiA19 HIS 65 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2ddiA19 HIS 66 H 0.01 -0.06 -0.32 -0.55 8.41 7.50 2ddiA19 HIS 66 HA 0.13 0.05 0.50 -0.75 4.63 4.56 2ddiA19 HIS 66 HB2 0.11 -0.01 -0.03 -0.04 3.26 3.29 2ddiA19 HIS 66 HB3 0.10 -0.01 0.04 -0.04 3.20 3.28 2ddiA19 HIS 66 HD2 0.09 0.02 -0.00 -0.04 6.97 7.03 2ddiA19 HIS 66 HE1 0.04 0.01 -0.19 -0.04 7.75 7.56 2ddiA19 HIS 67 H 0.29 0.21 0.12 -0.55 8.41 8.49 2ddiA19 HIS 67 HA 0.21 0.03 0.57 -0.75 4.63 4.70 2ddiA19 HIS 67 HB2 0.11 -0.02 0.07 -0.04 3.26 3.39 2ddiA19 HIS 67 HB3 0.13 0.06 0.02 -0.04 3.20 3.37 2ddiA19 HIS 67 HD2 0.04 -0.06 -0.00 -0.04 6.97 6.91 2ddiA19 HIS 67 HE1 -0.08 0.27 -0.19 -0.04 7.75 7.71 2ddiA19 HIS 68 H 0.34 0.10 0.06 -0.55 8.41 8.36 2ddiA19 HIS 68 HA -0.04 0.08 0.59 -0.75 4.63 4.51 2ddiA19 HIS 68 HB2 0.00 0.00 0.06 -0.04 3.26 3.29 2ddiA19 HIS 68 HB3 -0.03 0.04 0.04 -0.04 3.20 3.20 2ddiA19 HIS 68 HD2 -0.05 0.06 0.01 -0.04 6.97 6.95 2ddiA19 HIS 68 HE1 -0.10 -0.04 0.01 -0.04 7.75 7.58 2ddiA19 HIS 69 H -0.20 0.34 0.25 -0.55 8.41 8.26 2ddiA19 HIS 69 HA 0.10 0.05 0.34 -0.75 4.63 4.37 2ddiA19 HIS 69 HB2 0.08 -0.03 0.10 -0.04 3.26 3.37 2ddiA19 HIS 69 HB3 0.09 0.14 -0.03 -0.04 3.20 3.36 2ddiA19 HIS 69 HD2 0.08 0.25 -0.13 -0.04 6.97 7.12 2ddiA19 HIS 69 HE1 0.03 -0.05 -0.04 -0.04 7.75 7.64 2ddiA19 HIS 70 H 0.28 0.15 0.04 -0.55 8.41 8.34 2ddiA19 HIS 70 HA 0.03 0.16 0.51 -0.75 4.63 4.57 2ddiA19 HIS 70 HB2 0.06 0.01 0.07 -0.04 3.26 3.37 2ddiA19 HIS 70 HB3 0.08 0.02 0.09 -0.04 3.20 3.34 2ddiA19 HIS 70 HD2 0.03 0.00 0.02 -0.04 6.97 6.97 2ddiA19 HIS 70 HE1 0.02 0.00 0.02 -0.04 7.75 7.75