============================================================================= 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 -12.591 -8.287 3.839 -99.200 -91.000 TRP 22 1.040 4.829 18.155 -5.548 -99.200 -91.000 TRP6 22 1.020 2.535 17.667 -6.081 -99.200 -91.000 TRP 26 1.040 7.526 3.364 -0.099 -99.200 -91.000 TRP6 26 1.020 8.525 1.949 -1.750 -99.200 -91.000 TYR 28 0.840 -0.266 -4.777 -4.204 -99.200 -91.000 HIS 36 0.900 3.731 2.798 -7.564 -99.200 -91.000 PHE 38 1.000 1.402 7.503 -3.330 -99.200 -91.000 TYR 40 0.840 -0.463 12.099 1.083 -99.200 -91.000 PHE 50 1.000 -0.054 0.521 2.556 -99.200 -91.000 HIS 51 0.900 2.728 4.699 7.606 -99.200 -91.000 HIS 65 0.900 4.821 -21.113 0.820 -99.200 -91.000 HIS 66 0.900 7.552 -18.177 5.783 -99.200 -91.000 HIS 67 0.900 3.395 -10.621 5.247 -99.200 -91.000 HIS 68 0.900 -2.890 -14.334 6.243 -99.200 -91.000 HIS 69 0.900 -2.054 -5.568 6.517 -99.200 -91.000 HIS 70 0.900 -8.437 -7.887 7.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA5 GLU 1 HA -0.12 -0.11 0.20 -0.75 4.29 3.50 2ddiA5 GLU 1 HB2 -0.18 -0.01 0.21 -0.04 2.09 2.07 2ddiA5 GLU 1 HB3 -0.07 -0.10 0.20 -0.04 1.99 1.98 2ddiA5 GLU 1 HG2 -0.31 0.22 0.16 -0.04 2.34 2.37 2ddiA5 GLU 1 HG3 -0.09 -0.06 0.07 -0.04 2.34 2.22 2ddiA5 ALA 2 H -0.03 0.27 0.22 -0.55 8.40 8.31 2ddiA5 ALA 2 HA 0.04 -0.27 0.81 -0.75 4.34 4.16 2ddiA5 ALA 2 HB3 0.08 0.06 0.05 -0.04 1.41 1.56 2ddiA5 GLU 3 H 0.00 0.50 0.28 -0.55 8.60 8.85 2ddiA5 GLU 3 HA -0.01 0.10 0.77 -0.75 4.29 4.40 2ddiA5 GLU 3 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 2ddiA5 GLU 3 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2ddiA5 GLU 3 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.20 2ddiA5 GLU 3 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 2ddiA5 ALA 4 H 0.01 0.21 0.14 -0.55 8.40 8.22 2ddiA5 ALA 4 HA 0.03 0.23 0.74 -0.75 4.34 4.59 2ddiA5 ALA 4 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 2ddiA5 GLU 5 H 0.07 0.18 0.08 -0.55 8.60 8.38 2ddiA5 GLU 5 HA 0.11 0.09 0.32 -0.75 4.29 4.06 2ddiA5 GLU 5 HB2 0.11 -0.02 0.07 -0.04 2.09 2.22 2ddiA5 GLU 5 HB3 0.13 0.04 0.03 -0.04 1.99 2.15 2ddiA5 GLU 5 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 2ddiA5 GLU 5 HG3 0.05 -0.03 0.08 -0.04 2.34 2.41 2ddiA5 PHE 6 H 0.16 0.06 -0.48 -0.55 8.34 7.52 2ddiA5 PHE 6 HA -0.04 0.13 0.58 -0.75 4.62 4.54 2ddiA5 PHE 6 HB2 0.00 0.06 -0.10 -0.04 3.15 3.08 2ddiA5 PHE 6 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.09 2ddiA5 PHE 6 HD2 -0.35 0.02 0.03 -0.04 7.28 6.94 2ddiA5 PHE 6 HE2 -0.17 0.01 -0.00 -0.04 7.38 7.17 2ddiA5 PHE 6 HZ -0.09 0.02 -0.01 -0.04 7.32 7.21 2ddiA5 THR 7 H -0.17 0.30 -0.34 -0.55 8.28 7.52 2ddiA5 THR 7 HA -0.32 0.07 0.29 -0.75 4.39 3.68 2ddiA5 THR 7 HB -0.03 -0.22 0.07 -0.04 4.32 4.10 2ddiA5 THR 7 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 2ddiA5 ASP 8 H -0.24 0.23 0.13 -0.55 8.40 7.97 2ddiA5 ASP 8 HA 0.04 0.13 0.96 -0.75 4.63 5.01 2ddiA5 ASP 8 HB2 -0.00 0.04 0.17 -0.04 2.71 2.87 2ddiA5 ASP 8 HB3 -0.07 0.01 0.15 -0.04 2.70 2.75 2ddiA5 ALA 9 H 0.05 0.28 0.28 -0.55 8.40 8.46 2ddiA5 ALA 9 HA 0.01 -0.00 0.31 -0.75 4.34 3.90 2ddiA5 ALA 9 HB3 0.00 0.06 -0.33 -0.04 1.41 1.10 2ddiA5 CYS 10 H 0.09 0.02 -0.59 -0.55 8.50 7.46 2ddiA5 CYS 10 HA 0.17 0.05 0.38 -0.75 4.58 4.43 2ddiA5 CYS 10 HB2 -0.38 0.01 0.02 -0.04 2.97 2.58 2ddiA5 CYS 10 HB3 -0.09 0.00 0.02 -0.04 2.97 2.86 2ddiA5 VAL 11 H -0.02 0.37 -0.34 -0.55 8.24 7.70 2ddiA5 VAL 11 HA 0.05 0.04 0.44 -0.75 4.13 3.90 2ddiA5 VAL 11 HB -0.03 -0.00 0.03 -0.04 2.12 2.08 2ddiA5 VAL 11 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2ddiA5 VAL 11 HG23 -0.08 0.00 0.02 -0.04 0.95 0.86 2ddiA5 LEU 12 H 0.03 0.46 -0.27 -0.55 8.37 8.04 2ddiA5 LEU 12 HA 0.01 0.02 0.50 -0.75 4.35 4.13 2ddiA5 LEU 12 HB2 0.00 -0.11 0.07 -0.04 1.64 1.56 2ddiA5 LEU 12 HB3 0.01 0.08 0.18 -0.04 1.64 1.87 2ddiA5 LEU 12 HG -0.01 0.30 -0.07 -0.04 1.64 1.82 2ddiA5 LEU 12 HD13 0.00 -0.04 0.03 -0.04 0.93 0.89 2ddiA5 LEU 12 HD23 -0.00 -0.05 0.02 -0.04 0.89 0.81 2ddiA5 PRO 13 HA -0.03 0.08 0.46 -0.51 4.44 4.45 2ddiA5 PRO 13 HB2 -0.02 -0.02 -0.14 -0.04 2.28 2.06 2ddiA5 PRO 13 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 2ddiA5 PRO 13 HG2 -0.00 -0.00 0.06 -0.04 2.03 2.05 2ddiA5 PRO 13 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2ddiA5 PRO 13 HD2 -0.00 0.02 0.20 -0.04 3.68 3.86 2ddiA5 PRO 13 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 2ddiA5 ALA 14 H -0.12 0.09 0.12 -0.55 8.40 7.94 2ddiA5 ALA 14 HA -0.38 0.22 0.58 -0.75 4.34 4.01 2ddiA5 ALA 14 HB3 -0.84 0.01 0.01 -0.04 1.41 0.55 2ddiA5 VAL 15 H -0.08 0.30 0.14 -0.55 8.24 8.04 2ddiA5 VAL 15 HA 0.06 0.07 0.74 -0.75 4.13 4.25 2ddiA5 VAL 15 HB 0.10 -0.12 0.19 -0.04 2.12 2.24 2ddiA5 VAL 15 HG13 0.09 -0.01 0.01 -0.04 0.97 1.03 2ddiA5 VAL 15 HG23 0.01 0.04 -0.04 -0.04 0.95 0.93 2ddiA5 GLN 16 H 0.17 0.16 0.22 -0.55 8.47 8.47 2ddiA5 GLN 16 HA 0.57 0.11 0.66 -0.75 4.36 4.94 2ddiA5 GLN 16 HB2 0.19 0.00 0.13 -0.04 2.15 2.44 2ddiA5 GLN 16 HB3 0.26 0.07 0.14 -0.04 2.02 2.46 2ddiA5 GLN 16 HG2 0.43 -0.02 -0.09 -0.04 2.40 2.68 2ddiA5 GLN 16 HG3 0.15 -0.01 0.08 -0.04 2.39 2.57 2ddiA5 GLN 16 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2ddiA5 GLN 16 HE22 -0.11 -0.08 0.03 -0.04 7.69 7.49 2ddiA5 GLY 17 H 0.19 -0.09 -0.03 -0.55 8.43 7.95 2ddiA5 GLY 17 HA2 0.13 0.02 0.35 -0.51 4.01 4.00 2ddiA5 GLY 17 HA3 0.14 0.20 0.64 -0.51 4.01 4.47 2ddiA5 PRO 18 HA 0.06 0.14 0.46 -0.51 4.44 4.59 2ddiA5 PRO 18 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2ddiA5 PRO 18 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 2ddiA5 PRO 18 HG2 -0.01 -0.00 -0.03 -0.04 2.03 1.96 2ddiA5 PRO 18 HG3 0.02 -0.00 0.04 -0.04 2.03 2.04 2ddiA5 PRO 18 HD2 0.03 0.16 0.15 -0.04 3.68 3.98 2ddiA5 PRO 18 HD3 0.06 0.09 0.13 -0.04 3.65 3.89 2ddiA5 CYS 19 H -0.04 0.03 -0.25 -0.55 8.50 7.70 2ddiA5 CYS 19 HA -0.14 0.09 0.43 -0.75 4.58 4.20 2ddiA5 CYS 19 HB2 -0.22 0.03 0.13 -0.04 2.97 2.86 2ddiA5 CYS 19 HB3 -0.32 -0.15 0.26 -0.04 2.97 2.73 2ddiA5 ARG 20 H -0.44 0.06 0.20 -0.55 8.46 7.72 2ddiA5 ARG 20 HA -1.36 0.21 0.63 -0.75 4.34 3.06 2ddiA5 ARG 20 HB2 -0.26 -0.05 0.02 -0.04 1.90 1.58 2ddiA5 ARG 20 HB3 -0.28 -0.02 0.14 -0.04 1.80 1.59 2ddiA5 ARG 20 HG2 0.03 -0.05 0.02 -0.04 1.67 1.63 2ddiA5 ARG 20 HG3 -0.00 0.24 -0.01 -0.04 1.67 1.85 2ddiA5 ARG 20 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.02 2ddiA5 ARG 20 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2ddiA5 GLY 21 H -0.83 0.13 0.17 -0.55 8.43 7.35 2ddiA5 GLY 21 HA2 -0.63 0.13 0.74 -0.51 4.01 3.74 2ddiA5 GLY 21 HA3 -0.43 0.03 0.28 -0.51 4.01 3.39 2ddiA5 TRP 22 H -0.14 0.21 0.06 -0.55 7.97 7.56 2ddiA5 TRP 22 HA -0.11 0.34 0.92 -0.75 4.62 5.02 2ddiA5 TRP 22 HB2 -0.05 -0.04 0.04 -0.04 3.23 3.14 2ddiA5 TRP 22 HB3 -0.06 -0.01 -0.08 -0.04 3.23 3.04 2ddiA5 TRP 22 HD1 -0.03 -0.05 -0.07 -0.04 7.22 7.04 2ddiA5 TRP 22 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.05 2ddiA5 TRP 22 HE3 -0.08 0.09 -0.29 -0.04 7.59 7.27 2ddiA5 TRP 22 HZ2 -0.02 -0.04 -0.01 -0.04 7.44 7.33 2ddiA5 TRP 22 HZ3 -0.03 0.04 -0.26 -0.04 7.13 6.84 2ddiA5 TRP 22 HH2 -0.02 0.08 -0.02 -0.04 7.19 7.20 2ddiA5 GLU 23 H 0.10 0.85 0.24 -0.55 8.60 9.24 2ddiA5 GLU 23 HA 0.04 0.14 0.73 -0.75 4.29 4.45 2ddiA5 GLU 23 HB2 -0.03 -0.01 -0.21 -0.04 2.09 1.80 2ddiA5 GLU 23 HB3 -0.07 -0.05 -0.11 -0.04 1.99 1.71 2ddiA5 GLU 23 HG2 0.19 -0.06 -0.09 -0.04 2.34 2.33 2ddiA5 GLU 23 HG3 0.20 0.05 -0.25 -0.04 2.34 2.30 2ddiA5 PRO 24 HA -0.15 0.22 0.72 -0.51 4.44 4.72 2ddiA5 PRO 24 HB2 -0.04 0.01 0.02 -0.04 2.28 2.23 2ddiA5 PRO 24 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.02 2ddiA5 PRO 24 HG2 0.04 0.02 0.16 -0.04 2.03 2.21 2ddiA5 PRO 24 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 2ddiA5 PRO 24 HD2 0.04 0.08 0.26 -0.04 3.68 4.01 2ddiA5 PRO 24 HD3 0.03 0.15 0.11 -0.04 3.65 3.91 2ddiA5 ARG 25 H -0.43 0.56 0.42 -0.55 8.46 8.45 2ddiA5 ARG 25 HA 0.04 0.20 0.72 -0.75 4.34 4.54 2ddiA5 ARG 25 HB2 -0.84 -0.01 -0.01 -0.04 1.90 1.00 2ddiA5 ARG 25 HB3 -0.08 -0.05 0.19 -0.04 1.80 1.82 2ddiA5 ARG 25 HG2 0.00 -0.00 -0.54 -0.04 1.67 1.09 2ddiA5 ARG 25 HG3 -0.30 -0.04 -0.09 -0.04 1.67 1.19 2ddiA5 ARG 25 HD2 -0.11 0.02 -0.08 -0.04 3.22 3.02 2ddiA5 ARG 25 HD3 0.04 0.12 0.15 -0.04 3.22 3.48 2ddiA5 TRP 26 H 0.35 0.47 0.24 -0.55 7.97 8.49 2ddiA5 TRP 26 HA 0.22 0.26 0.83 -0.75 4.62 5.17 2ddiA5 TRP 26 HB2 0.16 -0.11 -0.27 -0.04 3.23 2.98 2ddiA5 TRP 26 HB3 0.08 0.02 -0.26 -0.04 3.23 3.04 2ddiA5 TRP 26 HD1 0.06 0.13 -0.53 -0.04 7.22 6.84 2ddiA5 TRP 26 HE1 0.05 0.06 -0.13 -0.04 10.20 10.13 2ddiA5 TRP 26 HE3 0.01 0.04 -0.40 -0.04 7.59 7.20 2ddiA5 TRP 26 HZ2 0.04 0.02 -0.03 -0.04 7.44 7.42 2ddiA5 TRP 26 HZ3 0.03 0.23 -0.21 -0.04 7.13 7.14 2ddiA5 TRP 26 HH2 0.03 0.04 -0.01 -0.04 7.19 7.21 2ddiA5 ALA 27 H 0.05 0.69 0.21 -0.55 8.40 8.81 2ddiA5 ALA 27 HA 0.31 0.06 0.44 -0.75 4.34 4.39 2ddiA5 ALA 27 HB3 -0.49 0.09 -0.10 -0.04 1.41 0.87 2ddiA5 TYR 28 H 0.18 0.16 0.05 -0.55 8.29 8.13 2ddiA5 TYR 28 HA -0.07 0.05 0.59 -0.75 4.56 4.38 2ddiA5 TYR 28 HB2 -0.15 -0.04 0.02 -0.04 3.06 2.86 2ddiA5 TYR 28 HB3 -0.03 0.09 0.14 -0.04 2.98 3.14 2ddiA5 TYR 28 HD2 -0.07 0.12 -0.26 -0.04 7.15 6.90 2ddiA5 TYR 28 HE2 -0.04 0.02 -0.18 -0.04 6.85 6.60 2ddiA5 SER 29 H -0.67 0.65 0.21 -0.55 8.46 8.10 2ddiA5 SER 29 HA -0.06 0.26 0.72 -0.75 4.49 4.65 2ddiA5 SER 29 HB2 -0.01 0.15 0.16 -0.04 3.95 4.21 2ddiA5 SER 29 HB3 -0.02 -0.13 0.02 -0.04 3.93 3.75 2ddiA5 PRO 30 HA 0.11 0.11 0.52 -0.51 4.44 4.66 2ddiA5 PRO 30 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 2ddiA5 PRO 30 HB3 0.21 0.06 0.08 -0.04 2.02 2.33 2ddiA5 PRO 30 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 2ddiA5 PRO 30 HG3 0.09 0.24 0.09 -0.04 2.03 2.40 2ddiA5 PRO 30 HD2 0.03 0.07 0.14 -0.04 3.68 3.88 2ddiA5 PRO 30 HD3 0.20 0.48 -0.03 -0.04 3.65 4.26 2ddiA5 LEU 31 H -0.02 0.20 -0.09 -0.55 8.37 7.91 2ddiA5 LEU 31 HA -0.01 0.09 0.38 -0.75 4.35 4.06 2ddiA5 LEU 31 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.60 2ddiA5 LEU 31 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 2ddiA5 LEU 31 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2ddiA5 LEU 31 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2ddiA5 LEU 31 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 2ddiA5 LEU 32 H -0.11 0.14 -0.71 -0.55 8.37 7.14 2ddiA5 LEU 32 HA -0.05 0.15 0.70 -0.75 4.35 4.39 2ddiA5 LEU 32 HB2 -0.09 0.06 0.04 -0.04 1.64 1.61 2ddiA5 LEU 32 HB3 -0.06 -0.00 0.01 -0.04 1.64 1.55 2ddiA5 LEU 32 HG -0.06 -0.06 -0.28 -0.04 1.64 1.21 2ddiA5 LEU 32 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2ddiA5 LEU 32 HD23 -0.05 0.01 0.01 -0.04 0.89 0.81 2ddiA5 GLN 33 H -0.12 0.11 -0.20 -0.55 8.47 7.71 2ddiA5 GLN 33 HA -0.05 -0.01 0.38 -0.75 4.36 3.92 2ddiA5 GLN 33 HB2 0.00 0.03 -0.03 -0.04 2.15 2.12 2ddiA5 GLN 33 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 2ddiA5 GLN 33 HG2 0.14 0.02 0.10 -0.04 2.40 2.62 2ddiA5 GLN 33 HG3 0.06 -0.03 0.07 -0.04 2.39 2.45 2ddiA5 GLN 33 HE21 0.04 0.08 0.23 -0.04 6.97 7.28 2ddiA5 GLN 33 HE22 0.04 -0.07 0.07 -0.04 7.69 7.69 2ddiA5 GLN 34 H -0.55 0.44 -0.10 -0.55 8.47 7.71 2ddiA5 GLN 34 HA -0.08 0.10 0.62 -0.75 4.36 4.25 2ddiA5 GLN 34 HB2 -0.05 0.20 -0.42 -0.04 2.15 1.83 2ddiA5 GLN 34 HB3 -0.05 -0.03 -0.21 -0.04 2.02 1.69 2ddiA5 GLN 34 HG2 0.04 -0.02 0.11 -0.04 2.40 2.48 2ddiA5 GLN 34 HG3 0.01 -0.00 0.11 -0.04 2.39 2.48 2ddiA5 GLN 34 HE21 -0.00 0.14 -0.04 -0.04 6.97 7.02 2ddiA5 GLN 34 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 2ddiA5 CYS 35 H 0.02 0.14 0.14 -0.55 8.50 8.25 2ddiA5 CYS 35 HA -0.05 0.23 0.92 -0.75 4.58 4.93 2ddiA5 CYS 35 HB2 0.12 -0.04 0.01 -0.04 2.97 3.02 2ddiA5 CYS 35 HB3 0.34 -0.00 -0.18 -0.04 2.97 3.09 2ddiA5 HIS 36 H -0.11 0.68 0.32 -0.55 8.41 8.76 2ddiA5 HIS 36 HA 0.13 0.11 0.80 -0.75 4.63 4.91 2ddiA5 HIS 36 HB2 -0.09 0.04 0.10 -0.04 3.26 3.27 2ddiA5 HIS 36 HB3 -0.02 -0.01 -0.18 -0.04 3.20 2.94 2ddiA5 HIS 36 HD2 -0.09 -0.02 -0.08 -0.04 6.97 6.73 2ddiA5 HIS 36 HE1 -0.12 -0.07 -0.08 -0.04 7.75 7.44 2ddiA5 PRO 37 HA -1.29 0.19 0.75 -0.51 4.44 3.58 2ddiA5 PRO 37 HB2 -0.46 0.02 -0.01 -0.04 2.28 1.79 2ddiA5 PRO 37 HB3 -1.22 0.00 0.08 -0.04 2.02 0.84 2ddiA5 PRO 37 HG2 -0.32 0.03 0.05 -0.04 2.03 1.75 2ddiA5 PRO 37 HG3 -0.82 -0.01 0.06 -0.04 2.03 1.21 2ddiA5 PRO 37 HD2 -0.20 0.11 0.21 -0.04 3.68 3.76 2ddiA5 PRO 37 HD3 -0.45 0.11 0.21 -0.04 3.65 3.48 2ddiA5 PHE 38 H -0.26 0.59 0.37 -0.55 8.34 8.49 2ddiA5 PHE 38 HA -0.07 0.08 0.45 -0.75 4.62 4.32 2ddiA5 PHE 38 HB2 0.03 -0.04 0.05 -0.04 3.15 3.14 2ddiA5 PHE 38 HB3 0.02 0.12 -0.37 -0.04 3.06 2.79 2ddiA5 PHE 38 HD2 -0.04 0.03 -0.45 -0.04 7.28 6.78 2ddiA5 PHE 38 HE2 0.07 0.09 -0.46 -0.04 7.38 7.05 2ddiA5 PHE 38 HZ -0.06 0.09 -0.04 -0.04 7.32 7.27 2ddiA5 VAL 39 H 0.14 0.20 0.09 -0.55 8.24 8.11 2ddiA5 VAL 39 HA -0.12 0.11 0.75 -0.75 4.13 4.11 2ddiA5 VAL 39 HB -0.16 -0.02 0.14 -0.04 2.12 2.04 2ddiA5 VAL 39 HG13 -0.28 0.00 -0.14 -0.04 0.97 0.51 2ddiA5 VAL 39 HG23 -0.19 -0.01 -0.10 -0.04 0.95 0.62 2ddiA5 TYR 40 H -0.10 0.60 0.32 -0.55 8.29 8.57 2ddiA5 TYR 40 HA 0.08 0.20 0.93 -0.75 4.56 5.02 2ddiA5 TYR 40 HB2 -0.54 0.04 0.00 -0.04 3.06 2.52 2ddiA5 TYR 40 HB3 -0.37 0.15 0.11 -0.04 2.98 2.83 2ddiA5 TYR 40 HD2 0.03 0.12 -0.04 -0.04 7.15 7.23 2ddiA5 TYR 40 HE2 0.02 0.07 -0.13 -0.04 6.85 6.78 2ddiA5 GLY 41 H -0.33 0.65 0.27 -0.55 8.43 8.47 2ddiA5 GLY 41 HA2 -0.14 0.42 0.65 -0.51 4.01 4.44 2ddiA5 GLY 41 HA3 -0.20 -0.04 0.30 -0.51 4.01 3.56 2ddiA5 GLY 42 H -2.03 0.16 -0.15 -0.55 8.43 5.86 2ddiA5 GLY 42 HA2 -0.25 0.04 0.23 -0.51 4.01 3.52 2ddiA5 GLY 42 HA3 -0.24 0.05 0.26 -0.51 4.01 3.56 2ddiA5 CYS 43 H -0.36 0.04 -0.58 -0.55 8.50 7.05 2ddiA5 CYS 43 HA -0.01 0.16 0.58 -0.75 4.58 4.57 2ddiA5 CYS 43 HB2 -0.04 -0.05 0.16 -0.04 2.97 2.99 2ddiA5 CYS 43 HB3 -0.10 0.07 -0.07 -0.04 2.97 2.83 2ddiA5 GLU 44 H 0.02 0.07 0.10 -0.55 8.60 8.26 2ddiA5 GLU 44 HA 0.08 0.04 0.37 -0.75 4.29 4.02 2ddiA5 GLU 44 HB2 0.04 -0.04 0.07 -0.04 2.09 2.13 2ddiA5 GLU 44 HB3 0.05 0.04 0.03 -0.04 1.99 2.06 2ddiA5 GLU 44 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2ddiA5 GLU 44 HG3 0.03 0.03 0.10 -0.04 2.34 2.46 2ddiA5 GLY 45 H 0.10 0.34 0.26 -0.55 8.43 8.59 2ddiA5 GLY 45 HA2 0.14 -0.04 0.52 -0.51 4.01 4.12 2ddiA5 GLY 45 HA3 0.25 0.18 0.19 -0.51 4.01 4.13 2ddiA5 ASN 46 H 0.06 0.11 0.11 -0.55 8.53 8.26 2ddiA5 ASN 46 HA 0.00 0.18 0.71 -0.75 4.76 4.91 2ddiA5 ASN 46 HB2 0.00 0.04 0.05 -0.04 2.88 2.94 2ddiA5 ASN 46 HB3 -0.01 -0.15 0.18 -0.04 2.79 2.77 2ddiA5 ASN 46 HD21 0.00 -0.02 0.04 -0.04 7.03 7.01 2ddiA5 ASN 46 HD22 0.01 0.02 -0.00 -0.04 7.74 7.73 2ddiA5 GLY 47 H -0.03 0.09 0.08 -0.55 8.43 8.01 2ddiA5 GLY 47 HA2 -0.14 0.16 0.27 -0.51 4.01 3.79 2ddiA5 GLY 47 HA3 -0.09 0.08 0.12 -0.51 4.01 3.61 2ddiA5 ASN 48 H -0.05 -0.02 -0.41 -0.55 8.53 7.51 2ddiA5 ASN 48 HA -0.00 0.16 0.61 -0.75 4.76 4.77 2ddiA5 ASN 48 HB2 0.03 0.08 -0.05 -0.04 2.88 2.90 2ddiA5 ASN 48 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 2ddiA5 ASN 48 HD21 0.01 0.62 -0.06 -0.04 7.03 7.57 2ddiA5 ASN 48 HD22 0.07 0.24 0.12 -0.04 7.74 8.13 2ddiA5 ASN 49 H -0.39 0.87 -0.36 -0.55 8.53 8.11 2ddiA5 ASN 49 HA 0.19 0.07 0.61 -0.75 4.76 4.87 2ddiA5 ASN 49 HB2 -0.18 0.07 -0.24 -0.04 2.88 2.49 2ddiA5 ASN 49 HB3 -0.29 0.02 0.01 -0.04 2.79 2.49 2ddiA5 ASN 49 HD21 -1.13 0.05 -0.07 -0.04 7.03 5.84 2ddiA5 ASN 49 HD22 -1.97 -0.08 -0.08 -0.04 7.74 5.57 2ddiA5 PHE 50 H 0.26 0.50 0.31 -0.55 8.34 8.86 2ddiA5 PHE 50 HA -0.26 0.24 0.87 -0.75 4.62 4.71 2ddiA5 PHE 50 HB2 0.20 0.02 -0.12 -0.04 3.15 3.22 2ddiA5 PHE 50 HB3 0.07 -0.22 -0.01 -0.04 3.06 2.86 2ddiA5 PHE 50 HD2 0.07 -0.10 -0.21 -0.04 7.28 7.00 2ddiA5 PHE 50 HE2 0.03 -0.11 -0.02 -0.04 7.38 7.24 2ddiA5 PHE 50 HZ -0.01 -0.09 0.10 -0.04 7.32 7.28 2ddiA5 HIS 51 H 0.09 0.14 0.16 -0.55 8.41 8.26 2ddiA5 HIS 51 HA 0.16 0.20 0.36 -0.75 4.63 4.59 2ddiA5 HIS 51 HB2 0.08 -0.08 0.04 -0.04 3.26 3.26 2ddiA5 HIS 51 HB3 0.08 0.04 0.10 -0.04 3.20 3.37 2ddiA5 HIS 51 HD2 0.15 -0.05 0.09 -0.04 6.97 7.11 2ddiA5 HIS 51 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 2ddiA5 SER 52 H 0.16 0.13 -0.05 -0.55 8.46 8.16 2ddiA5 SER 52 HA -0.41 0.23 0.56 -0.75 4.49 4.12 2ddiA5 SER 52 HB2 -0.26 -0.14 0.07 -0.04 3.95 3.57 2ddiA5 SER 52 HB3 -0.04 0.29 -0.15 -0.04 3.93 3.98 2ddiA5 ARG 53 H -1.21 0.23 0.09 -0.55 8.46 7.01 2ddiA5 ARG 53 HA -1.12 0.14 0.40 -0.75 4.34 3.00 2ddiA5 ARG 53 HB2 -2.04 0.08 0.06 -0.04 1.90 -0.04 2ddiA5 ARG 53 HB3 -0.71 -0.05 0.10 -0.04 1.80 1.11 2ddiA5 ARG 53 HG2 -0.34 0.04 -0.03 -0.04 1.67 1.31 2ddiA5 ARG 53 HG3 -0.34 -0.01 -0.22 -0.04 1.67 1.06 2ddiA5 ARG 53 HD2 -0.22 -0.08 -0.02 -0.04 3.22 2.85 2ddiA5 ARG 53 HD3 -0.08 0.08 -0.05 -0.04 3.22 3.13 2ddiA5 GLU 54 H -0.40 0.06 -0.11 -0.55 8.60 7.60 2ddiA5 GLU 54 HA -0.20 0.14 0.35 -0.75 4.29 3.83 2ddiA5 GLU 54 HB2 -0.16 0.09 0.07 -0.04 2.09 2.06 2ddiA5 GLU 54 HB3 -0.17 -0.07 0.08 -0.04 1.99 1.79 2ddiA5 GLU 54 HG2 -0.08 0.06 -0.15 -0.04 2.34 2.13 2ddiA5 GLU 54 HG3 -0.08 0.07 -0.02 -0.04 2.34 2.27 2ddiA5 SER 55 H -0.08 0.07 -0.16 -0.55 8.46 7.74 2ddiA5 SER 55 HA 0.02 0.11 0.17 -0.75 4.49 4.04 2ddiA5 SER 55 HB2 0.40 0.13 0.05 -0.04 3.95 4.50 2ddiA5 SER 55 HB3 0.18 0.04 0.07 -0.04 3.93 4.18 2ddiA5 CYS 56 H -0.22 0.26 -0.54 -0.55 8.50 7.45 2ddiA5 CYS 56 HA -1.76 0.11 0.50 -0.75 4.58 2.67 2ddiA5 CYS 56 HB2 -0.12 0.07 -0.02 -0.04 2.97 2.85 2ddiA5 CYS 56 HB3 -0.19 0.12 0.04 -0.04 2.97 2.90 2ddiA5 GLU 57 H -0.24 0.57 -0.02 -0.55 8.60 8.37 2ddiA5 GLU 57 HA -0.09 0.18 0.46 -0.75 4.29 4.08 2ddiA5 GLU 57 HB2 -0.14 0.01 0.03 -0.04 2.09 1.95 2ddiA5 GLU 57 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.85 2ddiA5 GLU 57 HG2 0.03 0.04 -0.05 -0.04 2.34 2.32 2ddiA5 GLU 57 HG3 -0.09 0.06 0.03 -0.04 2.34 2.31 2ddiA5 ASP 58 H -0.18 0.53 -0.25 -0.55 8.40 7.95 2ddiA5 ASP 58 HA 0.04 0.01 0.42 -0.75 4.63 4.35 2ddiA5 ASP 58 HB2 -0.03 -0.09 -0.02 -0.04 2.71 2.53 2ddiA5 ASP 58 HB3 -0.03 0.05 0.06 -0.04 2.70 2.74 2ddiA5 ALA 59 H -0.39 0.32 -0.37 -0.55 8.40 7.41 2ddiA5 ALA 59 HA -1.88 -0.07 0.27 -0.75 4.34 1.91 2ddiA5 ALA 59 HB3 -0.31 0.00 0.15 -0.04 1.41 1.21 2ddiA5 CYS 60 H -0.38 0.47 -0.12 -0.55 8.50 7.92 2ddiA5 CYS 60 HA -0.29 0.16 0.85 -0.75 4.58 4.55 2ddiA5 CYS 60 HB2 -0.95 -0.04 0.06 -0.04 2.97 1.99 2ddiA5 CYS 60 HB3 -0.89 0.03 0.00 -0.04 2.97 2.07 2ddiA5 PRO 61 HA 0.01 0.04 0.64 -0.51 4.44 4.62 2ddiA5 PRO 61 HB2 0.10 -0.01 0.08 -0.04 2.28 2.41 2ddiA5 PRO 61 HB3 0.16 0.12 0.04 -0.04 2.02 2.31 2ddiA5 PRO 61 HG2 -0.09 0.02 -0.19 -0.04 2.03 1.72 2ddiA5 PRO 61 HG3 -0.10 -0.03 -0.12 -0.04 2.03 1.74 2ddiA5 PRO 61 HD2 -0.17 -0.01 0.11 -0.04 3.68 3.57 2ddiA5 PRO 61 HD3 -0.08 0.38 -0.37 -0.04 3.65 3.53 2ddiA5 VAL 62 H 0.03 0.06 0.12 -0.55 8.24 7.90 2ddiA5 VAL 62 HA 0.01 0.18 0.73 -0.75 4.13 4.28 2ddiA5 VAL 62 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2ddiA5 VAL 62 HG13 0.02 -0.03 0.11 -0.04 0.97 1.03 2ddiA5 VAL 62 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2ddiA5 VAL 63 H -0.02 0.09 0.12 -0.55 8.24 7.88 2ddiA5 VAL 63 HA -0.08 0.10 0.39 -0.75 4.13 3.78 2ddiA5 VAL 63 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 2ddiA5 VAL 63 HG13 -0.09 0.03 -0.00 -0.04 0.97 0.87 2ddiA5 VAL 63 HG23 -0.03 0.00 0.07 -0.04 0.95 0.96 2ddiA5 ASP 64 H -0.13 0.26 0.28 -0.55 8.40 8.25 2ddiA5 ASP 64 HA -0.28 0.14 0.78 -0.75 4.63 4.52 2ddiA5 ASP 64 HB2 0.06 0.10 -0.05 -0.04 2.71 2.78 2ddiA5 ASP 64 HB3 0.07 0.14 0.09 -0.04 2.70 2.95 2ddiA5 HIS 65 H -0.18 0.14 0.13 -0.55 8.41 7.95 2ddiA5 HIS 65 HA -0.10 0.21 0.66 -0.75 4.63 4.64 2ddiA5 HIS 65 HB2 -0.58 -0.01 0.06 -0.04 3.26 2.69 2ddiA5 HIS 65 HB3 -0.22 0.03 0.15 -0.04 3.20 3.11 2ddiA5 HIS 65 HD2 -0.06 -0.01 0.06 -0.04 6.97 6.91 2ddiA5 HIS 65 HE1 -0.02 0.01 -0.08 -0.04 7.75 7.62 2ddiA5 HIS 66 H 0.07 -0.01 -0.18 -0.55 8.41 7.74 2ddiA5 HIS 66 HA 0.08 0.15 0.52 -0.75 4.63 4.62 2ddiA5 HIS 66 HB2 0.09 0.01 -0.03 -0.04 3.26 3.29 2ddiA5 HIS 66 HB3 0.07 0.04 0.09 -0.04 3.20 3.36 2ddiA5 HIS 66 HD2 0.06 0.04 -0.04 -0.04 6.97 6.98 2ddiA5 HIS 66 HE1 0.10 0.02 -0.01 -0.04 7.75 7.81 2ddiA5 HIS 67 H 0.35 -0.07 0.11 -0.55 8.41 8.25 2ddiA5 HIS 67 HA 0.10 0.07 0.41 -0.75 4.63 4.45 2ddiA5 HIS 67 HB2 0.06 -0.05 0.10 -0.04 3.26 3.34 2ddiA5 HIS 67 HB3 0.06 -0.06 0.09 -0.04 3.20 3.25 2ddiA5 HIS 67 HD2 0.04 -0.04 0.11 -0.04 6.97 7.04 2ddiA5 HIS 67 HE1 -0.09 0.33 0.04 -0.04 7.75 7.98 2ddiA5 HIS 68 H -0.23 0.38 0.30 -0.55 8.41 8.31 2ddiA5 HIS 68 HA -0.30 0.10 0.42 -0.75 4.63 4.10 2ddiA5 HIS 68 HB2 -0.05 0.00 -0.15 -0.04 3.26 3.02 2ddiA5 HIS 68 HB3 -0.05 0.05 -0.09 -0.04 3.20 3.06 2ddiA5 HIS 68 HD2 -0.05 0.12 -0.06 -0.04 6.97 6.93 2ddiA5 HIS 68 HE1 0.02 -0.09 -0.00 -0.04 7.75 7.64 2ddiA5 HIS 69 H 0.02 0.30 -0.06 -0.55 8.41 8.12 2ddiA5 HIS 69 HA 0.01 0.06 0.63 -0.75 4.63 4.57 2ddiA5 HIS 69 HB2 0.02 0.12 -0.03 -0.04 3.26 3.33 2ddiA5 HIS 69 HB3 -0.08 0.15 0.17 -0.04 3.20 3.39 2ddiA5 HIS 69 HD2 0.05 -0.00 0.17 -0.04 6.97 7.14 2ddiA5 HIS 69 HE1 0.17 -0.01 -0.04 -0.04 7.75 7.82 2ddiA5 HIS 70 H 0.32 0.22 0.13 -0.55 8.41 8.53 2ddiA5 HIS 70 HA -0.03 0.20 0.56 -0.75 4.63 4.61 2ddiA5 HIS 70 HB2 0.04 0.02 0.11 -0.04 3.26 3.39 2ddiA5 HIS 70 HB3 0.09 0.01 0.14 -0.04 3.20 3.40 2ddiA5 HIS 70 HD2 0.01 -0.05 0.04 -0.04 6.97 6.93 2ddiA5 HIS 70 HE1 0.15 -0.03 0.05 -0.04 7.75 7.86