============================================================================= 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 -16.011 -5.227 3.337 -99.200 -91.000 TRP 22 1.040 5.249 17.555 -5.588 -99.200 -91.000 TRP6 22 1.020 3.022 16.893 -6.216 -99.200 -91.000 TRP 26 1.040 7.453 3.424 -0.334 -99.200 -91.000 TRP6 26 1.020 8.386 1.936 -1.954 -99.200 -91.000 TYR 28 0.840 -0.419 -5.117 -3.771 -99.200 -91.000 HIS 36 0.900 3.152 2.471 -7.308 -99.200 -91.000 PHE 38 1.000 1.354 7.562 -3.462 -99.200 -91.000 TYR 40 0.840 -0.291 11.990 0.903 -99.200 -91.000 PHE 50 1.000 0.240 0.730 2.976 -99.200 -91.000 HIS 51 0.900 4.902 8.252 6.321 -99.200 -91.000 HIS 65 0.900 4.816 -10.548 4.461 -99.200 -91.000 HIS 66 0.900 0.293 -10.822 6.888 -99.200 -91.000 HIS 67 0.900 2.017 -18.598 5.445 -99.200 -91.000 HIS 68 0.900 -7.095 -21.971 6.005 -99.200 -91.000 HIS 69 0.900 -8.031 -19.742 12.528 -99.200 -91.000 HIS 70 0.900 -5.908 -26.698 11.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA10 GLU 1 HA -0.02 0.30 0.38 -0.75 4.29 4.19 2ddiA10 GLU 1 HB2 0.00 -0.02 -0.03 -0.04 2.09 2.01 2ddiA10 GLU 1 HB3 0.00 0.00 0.13 -0.04 1.99 2.09 2ddiA10 GLU 1 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 2ddiA10 GLU 1 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 2ddiA10 ALA 2 H 0.00 0.43 0.06 -0.55 8.40 8.34 2ddiA10 ALA 2 HA 0.01 0.06 0.24 -0.75 4.34 3.89 2ddiA10 ALA 2 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 2ddiA10 GLU 3 H 0.02 0.19 0.06 -0.55 8.60 8.32 2ddiA10 GLU 3 HA 0.02 0.07 0.40 -0.75 4.29 4.02 2ddiA10 GLU 3 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2ddiA10 GLU 3 HB3 0.02 0.01 0.04 -0.04 1.99 2.01 2ddiA10 GLU 3 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 2ddiA10 GLU 3 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 2ddiA10 ALA 4 H 0.02 0.10 -0.66 -0.55 8.40 7.32 2ddiA10 ALA 4 HA 0.03 0.11 0.68 -0.75 4.34 4.42 2ddiA10 ALA 4 HB3 0.04 0.01 -0.10 -0.04 1.41 1.33 2ddiA10 GLU 5 H 0.05 0.14 0.02 -0.55 8.60 8.26 2ddiA10 GLU 5 HA 0.04 0.09 0.27 -0.75 4.29 3.94 2ddiA10 GLU 5 HB2 0.09 -0.10 0.16 -0.04 2.09 2.20 2ddiA10 GLU 5 HB3 0.08 0.04 0.02 -0.04 1.99 2.09 2ddiA10 GLU 5 HG2 0.04 0.04 0.03 -0.04 2.34 2.41 2ddiA10 GLU 5 HG3 0.04 -0.01 0.08 -0.04 2.34 2.41 2ddiA10 PHE 6 H 0.18 0.06 -0.06 -0.55 8.34 7.96 2ddiA10 PHE 6 HA 0.01 0.18 0.70 -0.75 4.62 4.75 2ddiA10 PHE 6 HB2 0.01 -0.03 0.08 -0.04 3.15 3.17 2ddiA10 PHE 6 HB3 0.01 -0.03 0.16 -0.04 3.06 3.16 2ddiA10 PHE 6 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.20 2ddiA10 PHE 6 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2ddiA10 PHE 6 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 2ddiA10 THR 7 H -0.19 0.66 0.15 -0.55 8.28 8.35 2ddiA10 THR 7 HA -0.15 -0.01 0.30 -0.75 4.39 3.78 2ddiA10 THR 7 HB -0.02 0.16 -0.25 -0.04 4.32 4.17 2ddiA10 THR 7 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2ddiA10 ASP 8 H -0.09 0.08 0.08 -0.55 8.40 7.92 2ddiA10 ASP 8 HA -0.13 0.14 0.55 -0.75 4.63 4.44 2ddiA10 ASP 8 HB2 -0.09 0.05 0.10 -0.04 2.71 2.73 2ddiA10 ASP 8 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.67 2ddiA10 ALA 9 H -0.03 0.08 0.20 -0.55 8.40 8.11 2ddiA10 ALA 9 HA 0.00 0.34 0.48 -0.75 4.34 4.41 2ddiA10 ALA 9 HB3 0.01 -0.02 -0.05 -0.04 1.41 1.31 2ddiA10 CYS 10 H 0.05 0.02 -0.31 -0.55 8.50 7.71 2ddiA10 CYS 10 HA 0.19 0.03 0.23 -0.75 4.58 4.27 2ddiA10 CYS 10 HB2 -0.05 -0.00 0.05 -0.04 2.97 2.93 2ddiA10 CYS 10 HB3 0.02 -0.05 0.02 -0.04 2.97 2.92 2ddiA10 VAL 11 H 0.05 0.38 -0.49 -0.55 8.24 7.63 2ddiA10 VAL 11 HA 0.15 -0.00 0.50 -0.75 4.13 4.02 2ddiA10 VAL 11 HB 0.03 0.16 0.04 -0.04 2.12 2.31 2ddiA10 VAL 11 HG13 0.05 -0.04 -0.03 -0.04 0.97 0.90 2ddiA10 VAL 11 HG23 0.04 -0.03 -0.02 -0.04 0.95 0.91 2ddiA10 LEU 12 H 0.04 0.36 -0.05 -0.55 8.37 8.17 2ddiA10 LEU 12 HA 0.02 -0.16 0.35 -0.75 4.35 3.80 2ddiA10 LEU 12 HB2 0.01 0.00 0.23 -0.04 1.64 1.84 2ddiA10 LEU 12 HB3 0.02 0.21 0.31 -0.04 1.64 2.14 2ddiA10 LEU 12 HG -0.00 0.29 -0.14 -0.04 1.64 1.74 2ddiA10 LEU 12 HD13 0.01 -0.05 -0.09 -0.04 0.93 0.76 2ddiA10 LEU 12 HD23 0.00 -0.04 0.05 -0.04 0.89 0.87 2ddiA10 PRO 13 HA -0.03 0.08 0.45 -0.51 4.44 4.44 2ddiA10 PRO 13 HB2 -0.02 -0.01 -0.12 -0.04 2.28 2.08 2ddiA10 PRO 13 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 2ddiA10 PRO 13 HG2 -0.00 -0.00 0.04 -0.04 2.03 2.03 2ddiA10 PRO 13 HG3 -0.01 0.04 0.09 -0.04 2.03 2.12 2ddiA10 PRO 13 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 2ddiA10 PRO 13 HD3 0.01 0.09 0.21 -0.04 3.65 3.92 2ddiA10 ALA 14 H -0.12 0.08 0.12 -0.55 8.40 7.93 2ddiA10 ALA 14 HA -0.39 0.19 0.53 -0.75 4.34 3.92 2ddiA10 ALA 14 HB3 -0.99 0.00 0.01 -0.04 1.41 0.39 2ddiA10 VAL 15 H -0.08 0.25 0.18 -0.55 8.24 8.05 2ddiA10 VAL 15 HA 0.05 0.08 0.66 -0.75 4.13 4.17 2ddiA10 VAL 15 HB 0.09 -0.11 0.13 -0.04 2.12 2.19 2ddiA10 VAL 15 HG13 0.10 -0.00 -0.03 -0.04 0.97 0.99 2ddiA10 VAL 15 HG23 0.02 0.07 -0.06 -0.04 0.95 0.93 2ddiA10 GLN 16 H 0.18 0.11 0.20 -0.55 8.47 8.41 2ddiA10 GLN 16 HA 0.54 0.07 0.67 -0.75 4.36 4.88 2ddiA10 GLN 16 HB2 0.23 0.07 0.11 -0.04 2.15 2.53 2ddiA10 GLN 16 HB3 0.38 0.02 0.06 -0.04 2.02 2.44 2ddiA10 GLN 16 HG2 0.29 0.14 0.08 -0.04 2.40 2.87 2ddiA10 GLN 16 HG3 0.17 -0.06 0.09 -0.04 2.39 2.55 2ddiA10 GLN 16 HE21 -0.07 0.48 0.09 -0.04 6.97 7.43 2ddiA10 GLN 16 HE22 -0.50 -0.08 -0.03 -0.04 7.69 7.05 2ddiA10 GLY 17 H 0.17 -0.08 0.02 -0.55 8.43 7.99 2ddiA10 GLY 17 HA2 0.11 -0.02 0.34 -0.51 4.01 3.93 2ddiA10 GLY 17 HA3 0.11 0.31 0.69 -0.51 4.01 4.60 2ddiA10 PRO 18 HA 0.02 0.07 0.32 -0.51 4.44 4.35 2ddiA10 PRO 18 HB2 -0.01 0.01 0.00 -0.04 2.28 2.23 2ddiA10 PRO 18 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2ddiA10 PRO 18 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.03 2ddiA10 PRO 18 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2ddiA10 PRO 18 HD2 0.02 0.24 0.15 -0.04 3.68 4.05 2ddiA10 PRO 18 HD3 0.04 0.09 0.14 -0.04 3.65 3.88 2ddiA10 CYS 19 H -0.06 0.03 -0.10 -0.55 8.50 7.82 2ddiA10 CYS 19 HA -0.13 0.03 0.32 -0.75 4.58 4.04 2ddiA10 CYS 19 HB2 -0.20 0.24 0.07 -0.04 2.97 3.04 2ddiA10 CYS 19 HB3 -0.20 -0.10 0.16 -0.04 2.97 2.79 2ddiA10 ARG 20 H -0.32 0.02 0.18 -0.55 8.46 7.79 2ddiA10 ARG 20 HA -1.22 0.26 0.78 -0.75 4.34 3.41 2ddiA10 ARG 20 HB2 -0.31 -0.07 0.08 -0.04 1.90 1.56 2ddiA10 ARG 20 HB3 -0.54 -0.02 0.14 -0.04 1.80 1.34 2ddiA10 ARG 20 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.53 2ddiA10 ARG 20 HG3 0.02 0.03 0.03 -0.04 1.67 1.70 2ddiA10 ARG 20 HD2 -0.09 -0.06 -0.07 -0.04 3.22 2.96 2ddiA10 ARG 20 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.10 2ddiA10 GLY 21 H -0.52 -0.02 -0.04 -0.55 8.43 7.30 2ddiA10 GLY 21 HA2 -0.54 0.08 0.66 -0.51 4.01 3.70 2ddiA10 GLY 21 HA3 -0.33 0.00 0.27 -0.51 4.01 3.44 2ddiA10 TRP 22 H -0.03 0.19 0.10 -0.55 7.97 7.68 2ddiA10 TRP 22 HA -0.10 0.41 0.94 -0.75 4.62 5.12 2ddiA10 TRP 22 HB2 -0.03 -0.07 0.01 -0.04 3.23 3.09 2ddiA10 TRP 22 HB3 -0.04 -0.02 -0.12 -0.04 3.23 3.01 2ddiA10 TRP 22 HD1 -0.02 -0.08 -0.05 -0.04 7.22 7.03 2ddiA10 TRP 22 HE1 -0.01 -0.08 -0.02 -0.04 10.20 10.04 2ddiA10 TRP 22 HE3 -0.07 0.15 -0.34 -0.04 7.59 7.30 2ddiA10 TRP 22 HZ2 -0.01 -0.08 0.00 -0.04 7.44 7.31 2ddiA10 TRP 22 HZ3 -0.01 0.03 -0.15 -0.04 7.13 6.96 2ddiA10 TRP 22 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.11 2ddiA10 GLU 23 H 0.19 0.79 0.22 -0.55 8.60 9.26 2ddiA10 GLU 23 HA 0.09 0.11 0.68 -0.75 4.29 4.41 2ddiA10 GLU 23 HB2 0.06 -0.00 -0.13 -0.04 2.09 1.98 2ddiA10 GLU 23 HB3 0.03 -0.03 -0.10 -0.04 1.99 1.85 2ddiA10 GLU 23 HG2 0.25 -0.04 -0.09 -0.04 2.34 2.41 2ddiA10 GLU 23 HG3 0.16 0.04 -0.34 -0.04 2.34 2.16 2ddiA10 PRO 24 HA -0.17 0.21 0.82 -0.51 4.44 4.79 2ddiA10 PRO 24 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 2ddiA10 PRO 24 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.04 2ddiA10 PRO 24 HG2 0.09 0.03 0.17 -0.04 2.03 2.28 2ddiA10 PRO 24 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 2ddiA10 PRO 24 HD2 0.08 0.08 0.25 -0.04 3.68 4.05 2ddiA10 PRO 24 HD3 0.05 0.12 0.11 -0.04 3.65 3.90 2ddiA10 ARG 25 H -0.46 0.61 0.44 -0.55 8.46 8.51 2ddiA10 ARG 25 HA -0.02 0.19 0.77 -0.75 4.34 4.53 2ddiA10 ARG 25 HB2 -1.15 -0.02 -0.01 -0.04 1.90 0.68 2ddiA10 ARG 25 HB3 -0.24 -0.03 0.19 -0.04 1.80 1.68 2ddiA10 ARG 25 HG2 -0.12 -0.02 -0.55 -0.04 1.67 0.93 2ddiA10 ARG 25 HG3 -0.58 -0.03 -0.11 -0.04 1.67 0.91 2ddiA10 ARG 25 HD2 -0.48 -0.04 -0.22 -0.04 3.22 2.43 2ddiA10 ARG 25 HD3 -0.30 0.13 0.11 -0.04 3.22 3.11 2ddiA10 TRP 26 H 0.30 0.52 0.30 -0.55 7.97 8.55 2ddiA10 TRP 26 HA 0.20 0.27 0.78 -0.75 4.62 5.11 2ddiA10 TRP 26 HB2 0.18 -0.15 -0.31 -0.04 3.23 2.91 2ddiA10 TRP 26 HB3 0.08 0.02 -0.26 -0.04 3.23 3.03 2ddiA10 TRP 26 HD1 0.07 0.11 -0.78 -0.04 7.22 6.58 2ddiA10 TRP 26 HE1 0.05 0.06 -0.14 -0.04 10.20 10.13 2ddiA10 TRP 26 HE3 0.01 0.04 -0.44 -0.04 7.59 7.16 2ddiA10 TRP 26 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.42 2ddiA10 TRP 26 HZ3 0.05 0.26 -0.17 -0.04 7.13 7.23 2ddiA10 TRP 26 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 2ddiA10 ALA 27 H 0.03 0.67 0.23 -0.55 8.40 8.79 2ddiA10 ALA 27 HA 0.33 -0.00 0.46 -0.75 4.34 4.37 2ddiA10 ALA 27 HB3 -0.27 0.10 -0.07 -0.04 1.41 1.12 2ddiA10 TYR 28 H 0.18 0.12 0.08 -0.55 8.29 8.13 2ddiA10 TYR 28 HA -0.05 0.03 0.50 -0.75 4.56 4.29 2ddiA10 TYR 28 HB2 -0.10 -0.05 0.05 -0.04 3.06 2.91 2ddiA10 TYR 28 HB3 -0.01 0.14 0.16 -0.04 2.98 3.23 2ddiA10 TYR 28 HD2 -0.02 0.11 -0.27 -0.04 7.15 6.94 2ddiA10 TYR 28 HE2 0.01 0.01 -0.34 -0.04 6.85 6.49 2ddiA10 SER 29 H -0.60 0.50 0.07 -0.55 8.46 7.89 2ddiA10 SER 29 HA -0.08 0.32 0.60 -0.75 4.49 4.58 2ddiA10 SER 29 HB2 0.04 0.15 0.19 -0.04 3.95 4.29 2ddiA10 SER 29 HB3 -0.04 -0.15 0.04 -0.04 3.93 3.75 2ddiA10 PRO 30 HA -0.08 0.12 0.50 -0.51 4.44 4.47 2ddiA10 PRO 30 HB2 0.07 0.01 0.03 -0.04 2.28 2.36 2ddiA10 PRO 30 HB3 0.23 0.05 0.07 -0.04 2.02 2.33 2ddiA10 PRO 30 HG2 0.03 -0.07 0.14 -0.04 2.03 2.08 2ddiA10 PRO 30 HG3 0.09 0.06 0.16 -0.04 2.03 2.30 2ddiA10 PRO 30 HD2 0.00 0.15 0.20 -0.04 3.68 3.98 2ddiA10 PRO 30 HD3 0.15 0.39 0.06 -0.04 3.65 4.21 2ddiA10 LEU 31 H -0.05 0.22 -0.07 -0.55 8.37 7.93 2ddiA10 LEU 31 HA -0.02 0.09 0.39 -0.75 4.35 4.05 2ddiA10 LEU 31 HB2 -0.04 0.01 0.04 -0.04 1.64 1.62 2ddiA10 LEU 31 HB3 -0.03 0.03 0.05 -0.04 1.64 1.64 2ddiA10 LEU 31 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 2ddiA10 LEU 31 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2ddiA10 LEU 31 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 2ddiA10 LEU 32 H -0.13 0.14 -0.71 -0.55 8.37 7.12 2ddiA10 LEU 32 HA -0.05 0.14 0.72 -0.75 4.35 4.40 2ddiA10 LEU 32 HB2 -0.08 0.08 0.07 -0.04 1.64 1.67 2ddiA10 LEU 32 HB3 -0.04 0.00 0.05 -0.04 1.64 1.61 2ddiA10 LEU 32 HG -0.07 -0.07 -0.24 -0.04 1.64 1.23 2ddiA10 LEU 32 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 2ddiA10 LEU 32 HD23 -0.05 0.00 0.02 -0.04 0.89 0.82 2ddiA10 GLN 33 H -0.15 0.11 -0.26 -0.55 8.47 7.63 2ddiA10 GLN 33 HA -0.10 -0.00 0.38 -0.75 4.36 3.88 2ddiA10 GLN 33 HB2 -0.01 0.02 -0.05 -0.04 2.15 2.06 2ddiA10 GLN 33 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 2ddiA10 GLN 33 HG2 0.13 0.08 0.15 -0.04 2.40 2.72 2ddiA10 GLN 33 HG3 0.06 -0.04 0.07 -0.04 2.39 2.43 2ddiA10 GLN 33 HE21 0.06 0.11 0.22 -0.04 6.97 7.32 2ddiA10 GLN 33 HE22 0.03 -0.12 0.10 -0.04 7.69 7.66 2ddiA10 GLN 34 H -0.48 0.41 -0.17 -0.55 8.47 7.68 2ddiA10 GLN 34 HA 0.13 0.13 0.42 -0.75 4.36 4.29 2ddiA10 GLN 34 HB2 0.01 0.12 -0.34 -0.04 2.15 1.91 2ddiA10 GLN 34 HB3 0.02 0.01 -0.16 -0.04 2.02 1.84 2ddiA10 GLN 34 HG2 0.10 0.01 0.12 -0.04 2.40 2.59 2ddiA10 GLN 34 HG3 0.10 0.00 0.14 -0.04 2.39 2.59 2ddiA10 GLN 34 HE21 0.04 -0.04 0.05 -0.04 6.97 6.98 2ddiA10 GLN 34 HE22 0.02 -0.05 0.02 -0.04 7.69 7.65 2ddiA10 CYS 35 H 0.15 0.14 0.12 -0.55 8.50 8.37 2ddiA10 CYS 35 HA 0.03 0.24 0.86 -0.75 4.58 4.96 2ddiA10 CYS 35 HB2 0.18 -0.04 -0.01 -0.04 2.97 3.06 2ddiA10 CYS 35 HB3 0.36 -0.02 -0.21 -0.04 2.97 3.06 2ddiA10 HIS 36 H -0.20 0.67 0.34 -0.55 8.41 8.68 2ddiA10 HIS 36 HA 0.14 0.11 0.82 -0.75 4.63 4.95 2ddiA10 HIS 36 HB2 -0.09 0.03 0.10 -0.04 3.26 3.26 2ddiA10 HIS 36 HB3 -0.01 -0.02 -0.11 -0.04 3.20 3.02 2ddiA10 HIS 36 HD2 -0.08 0.00 -0.02 -0.04 6.97 6.83 2ddiA10 HIS 36 HE1 -0.22 -0.07 -0.08 -0.04 7.75 7.34 2ddiA10 PRO 37 HA -1.41 0.21 0.79 -0.51 4.44 3.51 2ddiA10 PRO 37 HB2 -0.53 0.02 0.03 -0.04 2.28 1.75 2ddiA10 PRO 37 HB3 -1.54 -0.01 0.10 -0.04 2.02 0.53 2ddiA10 PRO 37 HG2 -0.32 0.02 0.04 -0.04 2.03 1.73 2ddiA10 PRO 37 HG3 -0.67 -0.01 0.06 -0.04 2.03 1.37 2ddiA10 PRO 37 HD2 -0.20 0.11 0.21 -0.04 3.68 3.75 2ddiA10 PRO 37 HD3 -0.41 0.11 0.22 -0.04 3.65 3.53 2ddiA10 PHE 38 H -0.33 0.60 0.36 -0.55 8.34 8.42 2ddiA10 PHE 38 HA -0.14 0.05 0.33 -0.75 4.62 4.11 2ddiA10 PHE 38 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 2ddiA10 PHE 38 HB3 0.06 0.14 -0.22 -0.04 3.06 3.01 2ddiA10 PHE 38 HD2 -0.05 0.06 -0.50 -0.04 7.28 6.75 2ddiA10 PHE 38 HE2 0.07 0.13 -0.39 -0.04 7.38 7.15 2ddiA10 PHE 38 HZ -0.10 0.08 -0.05 -0.04 7.32 7.21 2ddiA10 VAL 39 H 0.01 0.20 0.09 -0.55 8.24 7.99 2ddiA10 VAL 39 HA -0.21 0.13 0.87 -0.75 4.13 4.17 2ddiA10 VAL 39 HB -0.57 0.01 0.13 -0.04 2.12 1.64 2ddiA10 VAL 39 HG13 -0.61 0.03 -0.10 -0.04 0.97 0.25 2ddiA10 VAL 39 HG23 -0.32 -0.01 -0.05 -0.04 0.95 0.53 2ddiA10 TYR 40 H -0.10 0.65 0.34 -0.55 8.29 8.63 2ddiA10 TYR 40 HA 0.13 0.14 0.81 -0.75 4.56 4.89 2ddiA10 TYR 40 HB2 -0.68 0.02 -0.01 -0.04 3.06 2.35 2ddiA10 TYR 40 HB3 -0.39 0.14 0.10 -0.04 2.98 2.79 2ddiA10 TYR 40 HD2 0.03 0.10 -0.01 -0.04 7.15 7.22 2ddiA10 TYR 40 HE2 0.01 0.04 -0.17 -0.04 6.85 6.69 2ddiA10 GLY 41 H -0.19 0.75 0.29 -0.55 8.43 8.73 2ddiA10 GLY 41 HA2 0.01 0.43 0.47 -0.51 4.01 4.41 2ddiA10 GLY 41 HA3 -0.13 0.15 0.20 -0.51 4.01 3.73 2ddiA10 GLY 42 H -1.98 0.14 -0.29 -0.55 8.43 5.75 2ddiA10 GLY 42 HA2 -0.40 0.01 0.23 -0.51 4.01 3.35 2ddiA10 GLY 42 HA3 -0.24 0.02 0.16 -0.51 4.01 3.45 2ddiA10 CYS 43 H -0.27 0.34 -0.57 -0.55 8.50 7.45 2ddiA10 CYS 43 HA -0.02 0.11 0.59 -0.75 4.58 4.51 2ddiA10 CYS 43 HB2 -0.03 -0.09 0.18 -0.04 2.97 2.98 2ddiA10 CYS 43 HB3 -0.08 0.03 0.09 -0.04 2.97 2.97 2ddiA10 GLU 44 H 0.02 0.03 0.11 -0.55 8.60 8.21 2ddiA10 GLU 44 HA 0.08 0.04 0.34 -0.75 4.29 3.99 2ddiA10 GLU 44 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 2ddiA10 GLU 44 HB3 0.05 0.05 0.01 -0.04 1.99 2.05 2ddiA10 GLU 44 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2ddiA10 GLU 44 HG3 0.03 0.04 0.10 -0.04 2.34 2.47 2ddiA10 GLY 45 H 0.11 0.31 0.22 -0.55 8.43 8.52 2ddiA10 GLY 45 HA2 0.14 -0.02 0.43 -0.51 4.01 4.05 2ddiA10 GLY 45 HA3 0.26 0.17 0.20 -0.51 4.01 4.12 2ddiA10 ASN 46 H 0.07 0.11 0.07 -0.55 8.53 8.23 2ddiA10 ASN 46 HA 0.01 0.15 0.52 -0.75 4.76 4.68 2ddiA10 ASN 46 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 2ddiA10 ASN 46 HB3 0.00 -0.09 0.19 -0.04 2.79 2.84 2ddiA10 ASN 46 HD21 0.01 0.06 -0.00 -0.04 7.03 7.06 2ddiA10 ASN 46 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.67 2ddiA10 GLY 47 H -0.02 0.16 0.17 -0.55 8.43 8.19 2ddiA10 GLY 47 HA2 -0.10 0.12 0.32 -0.51 4.01 3.84 2ddiA10 GLY 47 HA3 -0.06 0.02 0.36 -0.51 4.01 3.83 2ddiA10 ASN 48 H -0.01 0.07 -0.24 -0.55 8.53 7.80 2ddiA10 ASN 48 HA 0.13 0.01 0.57 -0.75 4.76 4.72 2ddiA10 ASN 48 HB2 0.06 0.20 0.05 -0.04 2.88 3.15 2ddiA10 ASN 48 HB3 0.00 0.03 0.10 -0.04 2.79 2.89 2ddiA10 ASN 48 HD21 0.05 0.66 0.03 -0.04 7.03 7.73 2ddiA10 ASN 48 HD22 0.12 0.29 0.16 -0.04 7.74 8.27 2ddiA10 ASN 49 H -0.35 0.56 -0.05 -0.55 8.53 8.14 2ddiA10 ASN 49 HA 0.14 0.18 0.78 -0.75 4.76 5.10 2ddiA10 ASN 49 HB2 -0.14 0.08 -0.43 -0.04 2.88 2.35 2ddiA10 ASN 49 HB3 -0.27 -0.02 0.00 -0.04 2.79 2.47 2ddiA10 ASN 49 HD21 -0.60 0.03 -0.11 -0.04 7.03 6.32 2ddiA10 ASN 49 HD22 -2.51 -0.06 -0.09 -0.04 7.74 5.04 2ddiA10 PHE 50 H 0.30 0.68 0.33 -0.55 8.34 9.09 2ddiA10 PHE 50 HA 0.05 0.15 0.82 -0.75 4.62 4.89 2ddiA10 PHE 50 HB2 0.24 0.07 -0.07 -0.04 3.15 3.35 2ddiA10 PHE 50 HB3 0.11 -0.17 0.02 -0.04 3.06 2.99 2ddiA10 PHE 50 HD2 0.08 0.03 -0.20 -0.04 7.28 7.14 2ddiA10 PHE 50 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 2ddiA10 PHE 50 HZ -0.00 -0.03 -0.01 -0.04 7.32 7.24 2ddiA10 HIS 51 H 0.29 0.09 0.18 -0.55 8.41 8.43 2ddiA10 HIS 51 HA 0.21 0.29 0.84 -0.75 4.63 5.20 2ddiA10 HIS 51 HB2 0.07 -0.06 0.12 -0.04 3.26 3.35 2ddiA10 HIS 51 HB3 0.09 0.01 0.12 -0.04 3.20 3.37 2ddiA10 HIS 51 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 2ddiA10 HIS 51 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 2ddiA10 SER 52 H 0.18 0.08 -0.03 -0.55 8.46 8.14 2ddiA10 SER 52 HA -0.42 0.27 0.77 -0.75 4.49 4.36 2ddiA10 SER 52 HB2 -0.22 -0.15 0.04 -0.04 3.95 3.57 2ddiA10 SER 52 HB3 -0.05 0.23 -0.13 -0.04 3.93 3.93 2ddiA10 ARG 53 H -1.17 0.23 0.09 -0.55 8.46 7.06 2ddiA10 ARG 53 HA -1.18 0.15 0.39 -0.75 4.34 2.95 2ddiA10 ARG 53 HB2 -2.17 0.09 0.06 -0.04 1.90 -0.16 2ddiA10 ARG 53 HB3 -0.70 -0.06 0.11 -0.04 1.80 1.11 2ddiA10 ARG 53 HG2 -0.33 0.04 -0.03 -0.04 1.67 1.31 2ddiA10 ARG 53 HG3 -0.32 -0.01 -0.24 -0.04 1.67 1.06 2ddiA10 ARG 53 HD2 -0.26 -0.08 0.00 -0.04 3.22 2.84 2ddiA10 ARG 53 HD3 -0.05 0.10 -0.04 -0.04 3.22 3.19 2ddiA10 GLU 54 H -0.37 0.06 -0.10 -0.55 8.60 7.65 2ddiA10 GLU 54 HA -0.13 0.14 0.37 -0.75 4.29 3.92 2ddiA10 GLU 54 HB2 -0.12 0.09 0.08 -0.04 2.09 2.10 2ddiA10 GLU 54 HB3 -0.15 -0.06 0.09 -0.04 1.99 1.82 2ddiA10 GLU 54 HG2 -0.06 0.06 -0.14 -0.04 2.34 2.16 2ddiA10 GLU 54 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.29 2ddiA10 SER 55 H -0.10 0.07 -0.15 -0.55 8.46 7.74 2ddiA10 SER 55 HA -0.02 0.10 0.19 -0.75 4.49 4.01 2ddiA10 SER 55 HB2 0.21 0.10 0.02 -0.04 3.95 4.24 2ddiA10 SER 55 HB3 0.06 0.03 0.07 -0.04 3.93 4.05 2ddiA10 CYS 56 H -0.18 0.29 -0.38 -0.55 8.50 7.68 2ddiA10 CYS 56 HA -1.36 0.02 0.36 -0.75 4.58 2.85 2ddiA10 CYS 56 HB2 -0.16 0.08 0.01 -0.04 2.97 2.86 2ddiA10 CYS 56 HB3 -0.17 0.13 0.02 -0.04 2.97 2.91 2ddiA10 GLU 57 H -0.17 0.56 -0.09 -0.55 8.60 8.34 2ddiA10 GLU 57 HA -0.03 0.32 0.43 -0.75 4.29 4.25 2ddiA10 GLU 57 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 2ddiA10 GLU 57 HB3 0.04 -0.06 -0.02 -0.04 1.99 1.91 2ddiA10 GLU 57 HG2 0.07 0.07 0.13 -0.04 2.34 2.56 2ddiA10 GLU 57 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 2ddiA10 ASP 58 H -0.10 0.44 -0.29 -0.55 8.40 7.90 2ddiA10 ASP 58 HA -0.31 0.03 0.51 -0.75 4.63 4.11 2ddiA10 ASP 58 HB2 -0.18 -0.05 0.02 -0.04 2.71 2.46 2ddiA10 ASP 58 HB3 -0.09 0.02 0.02 -0.04 2.70 2.61 2ddiA10 ALA 59 H -0.16 0.32 -0.30 -0.55 8.40 7.72 2ddiA10 ALA 59 HA -0.00 -0.01 0.54 -0.75 4.34 4.11 2ddiA10 ALA 59 HB3 -0.09 -0.02 0.12 -0.04 1.41 1.38 2ddiA10 CYS 60 H -0.26 0.65 0.04 -0.55 8.50 8.38 2ddiA10 CYS 60 HA -0.27 0.15 0.81 -0.75 4.58 4.51 2ddiA10 CYS 60 HB2 -0.83 -0.08 0.06 -0.04 2.97 2.08 2ddiA10 CYS 60 HB3 -1.85 0.05 -0.05 -0.04 2.97 1.09 2ddiA10 PRO 61 HA 0.08 0.04 0.72 -0.51 4.44 4.76 2ddiA10 PRO 61 HB2 -0.08 -0.10 0.03 -0.04 2.28 2.08 2ddiA10 PRO 61 HB3 0.10 0.15 0.05 -0.04 2.02 2.27 2ddiA10 PRO 61 HG2 0.00 0.18 -0.11 -0.04 2.03 2.07 2ddiA10 PRO 61 HG3 0.14 -0.14 0.03 -0.04 2.03 2.02 2ddiA10 PRO 61 HD2 -0.04 0.03 0.15 -0.04 3.68 3.77 2ddiA10 PRO 61 HD3 0.02 0.28 -0.24 -0.04 3.65 3.66 2ddiA10 VAL 62 H -0.00 0.05 0.08 -0.55 8.24 7.82 2ddiA10 VAL 62 HA 0.06 0.15 0.48 -0.75 4.13 4.06 2ddiA10 VAL 62 HB -0.02 0.04 0.18 -0.04 2.12 2.28 2ddiA10 VAL 62 HG13 0.00 -0.02 0.14 -0.04 0.97 1.05 2ddiA10 VAL 62 HG23 0.04 0.05 0.08 -0.04 0.95 1.07 2ddiA10 VAL 63 H -0.01 0.08 0.11 -0.55 8.24 7.87 2ddiA10 VAL 63 HA -0.00 0.02 0.61 -0.75 4.13 4.00 2ddiA10 VAL 63 HB -0.04 0.01 0.04 -0.04 2.12 2.09 2ddiA10 VAL 63 HG13 -0.01 0.03 0.02 -0.04 0.97 0.97 2ddiA10 VAL 63 HG23 -0.01 -0.00 0.10 -0.04 0.95 0.99 2ddiA10 ASP 64 H 0.02 0.04 0.18 -0.55 8.40 8.10 2ddiA10 ASP 64 HA -0.10 0.07 0.45 -0.75 4.63 4.29 2ddiA10 ASP 64 HB2 0.05 0.11 0.08 -0.04 2.71 2.91 2ddiA10 ASP 64 HB3 0.10 0.04 0.08 -0.04 2.70 2.88 2ddiA10 HIS 65 H -0.05 0.13 0.18 -0.55 8.41 8.12 2ddiA10 HIS 65 HA -0.18 0.04 0.41 -0.75 4.63 4.14 2ddiA10 HIS 65 HB2 -0.75 0.01 0.10 -0.04 3.26 2.58 2ddiA10 HIS 65 HB3 -0.25 -0.03 0.03 -0.04 3.20 2.90 2ddiA10 HIS 65 HD2 -0.12 -0.04 -0.01 -0.04 6.97 6.76 2ddiA10 HIS 65 HE1 -0.12 0.34 -0.26 -0.04 7.75 7.66 2ddiA10 HIS 66 H -0.47 0.02 0.02 -0.55 8.41 7.44 2ddiA10 HIS 66 HA -0.12 0.07 0.46 -0.75 4.63 4.29 2ddiA10 HIS 66 HB2 0.03 0.02 0.00 -0.04 3.26 3.27 2ddiA10 HIS 66 HB3 -0.01 -0.00 0.11 -0.04 3.20 3.25 2ddiA10 HIS 66 HD2 0.01 0.02 0.07 -0.04 6.97 7.02 2ddiA10 HIS 66 HE1 -0.23 -0.05 0.04 -0.04 7.75 7.46 2ddiA10 HIS 67 H 0.14 0.21 0.15 -0.55 8.41 8.36 2ddiA10 HIS 67 HA 0.09 0.14 0.68 -0.75 4.63 4.79 2ddiA10 HIS 67 HB2 0.06 -0.03 -0.08 -0.04 3.26 3.17 2ddiA10 HIS 67 HB3 0.07 -0.05 0.03 -0.04 3.20 3.21 2ddiA10 HIS 67 HD2 0.02 -0.08 -0.04 -0.04 6.97 6.83 2ddiA10 HIS 67 HE1 -0.01 0.13 0.06 -0.04 7.75 7.88 2ddiA10 HIS 68 H 0.24 0.13 0.07 -0.55 8.41 8.31 2ddiA10 HIS 68 HA 0.11 -0.00 0.39 -0.75 4.63 4.37 2ddiA10 HIS 68 HB2 0.06 0.00 0.10 -0.04 3.26 3.38 2ddiA10 HIS 68 HB3 0.05 -0.04 0.11 -0.04 3.20 3.28 2ddiA10 HIS 68 HD2 0.06 -0.11 -0.29 -0.04 6.97 6.58 2ddiA10 HIS 68 HE1 0.08 -0.04 0.01 -0.04 7.75 7.76 2ddiA10 HIS 69 H -0.05 0.07 0.23 -0.55 8.41 8.11 2ddiA10 HIS 69 HA -0.04 0.01 0.52 -0.75 4.63 4.36 2ddiA10 HIS 69 HB2 -0.07 0.00 0.16 -0.04 3.26 3.32 2ddiA10 HIS 69 HB3 -0.17 -0.04 0.17 -0.04 3.20 3.12 2ddiA10 HIS 69 HD2 -0.03 -0.02 0.02 -0.04 6.97 6.89 2ddiA10 HIS 69 HE1 -0.04 -0.02 -0.07 -0.04 7.75 7.58 2ddiA10 HIS 70 H -0.04 0.06 0.11 -0.55 8.41 7.99 2ddiA10 HIS 70 HA 0.17 0.11 0.07 -0.75 4.63 4.22 2ddiA10 HIS 70 HB2 -0.02 0.03 0.10 -0.04 3.26 3.32 2ddiA10 HIS 70 HB3 -0.09 -0.02 0.06 -0.04 3.20 3.11 2ddiA10 HIS 70 HD2 0.00 -0.00 0.02 -0.04 6.97 6.94 2ddiA10 HIS 70 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76