============================================================================= 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 -12.176 -5.615 2.438 -99.200 -91.000 TRP 22 1.040 4.977 17.696 -5.801 -99.200 -91.000 TRP6 22 1.020 2.583 17.678 -6.048 -99.200 -91.000 TRP 26 1.040 7.469 3.686 -0.441 -99.200 -91.000 TRP6 26 1.020 8.459 2.490 -2.262 -99.200 -91.000 TYR 28 0.840 0.209 -5.067 -3.131 -99.200 -91.000 HIS 36 0.900 2.870 2.614 -7.452 -99.200 -91.000 PHE 38 1.000 0.816 7.646 -3.000 -99.200 -91.000 TYR 40 0.840 -0.678 12.027 1.333 -99.200 -91.000 PHE 50 1.000 0.354 0.125 2.407 -99.200 -91.000 HIS 51 0.900 2.816 3.305 7.305 -99.200 -91.000 HIS 65 0.900 5.268 -14.739 -4.494 -99.200 -91.000 HIS 66 0.900 10.140 -15.854 1.409 -99.200 -91.000 HIS 67 0.900 7.561 -21.910 -4.627 -99.200 -91.000 HIS 68 0.900 12.438 -25.608 2.374 -99.200 -91.000 HIS 69 0.900 5.162 -26.320 -2.335 -99.200 -91.000 HIS 70 0.900 9.635 -29.794 -8.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA6 GLU 1 HA -0.04 -0.11 0.19 -0.75 4.29 3.58 2ddiA6 GLU 1 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 2ddiA6 GLU 1 HB3 -0.05 0.01 0.17 -0.04 1.99 2.07 2ddiA6 GLU 1 HG2 -0.07 0.02 0.11 -0.04 2.34 2.36 2ddiA6 GLU 1 HG3 -0.05 -0.08 0.10 -0.04 2.34 2.27 2ddiA6 ALA 2 H -0.01 0.06 0.11 -0.55 8.40 8.02 2ddiA6 ALA 2 HA 0.01 0.17 0.39 -0.75 4.34 4.15 2ddiA6 ALA 2 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2ddiA6 GLU 3 H -0.01 0.04 0.11 -0.55 8.60 8.20 2ddiA6 GLU 3 HA 0.00 0.13 0.49 -0.75 4.29 4.15 2ddiA6 GLU 3 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 2ddiA6 GLU 3 HB3 -0.00 0.02 0.07 -0.04 1.99 2.03 2ddiA6 GLU 3 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 2ddiA6 GLU 3 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2ddiA6 ALA 4 H -0.01 0.12 -0.25 -0.55 8.40 7.72 2ddiA6 ALA 4 HA 0.01 0.18 0.70 -0.75 4.34 4.47 2ddiA6 ALA 4 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 2ddiA6 GLU 5 H 0.04 0.13 0.09 -0.55 8.60 8.32 2ddiA6 GLU 5 HA 0.06 0.10 0.34 -0.75 4.29 4.03 2ddiA6 GLU 5 HB2 0.07 -0.03 0.10 -0.04 2.09 2.20 2ddiA6 GLU 5 HB3 0.07 0.02 0.03 -0.04 1.99 2.06 2ddiA6 GLU 5 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2ddiA6 GLU 5 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 2ddiA6 PHE 6 H 0.10 0.18 -0.16 -0.55 8.34 7.91 2ddiA6 PHE 6 HA 0.00 0.18 0.33 -0.75 4.62 4.38 2ddiA6 PHE 6 HB2 0.00 0.15 -0.10 -0.04 3.15 3.15 2ddiA6 PHE 6 HB3 0.00 -0.05 -0.10 -0.04 3.06 2.87 2ddiA6 PHE 6 HD2 0.00 0.06 -0.04 -0.04 7.28 7.26 2ddiA6 PHE 6 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.34 2ddiA6 PHE 6 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 2ddiA6 THR 7 H -1.24 0.28 -0.08 -0.55 8.28 6.69 2ddiA6 THR 7 HA -0.40 0.06 0.37 -0.75 4.39 3.65 2ddiA6 THR 7 HB -0.22 -0.01 -0.06 -0.04 4.32 3.98 2ddiA6 THR 7 HG23 -0.15 -0.01 -0.17 -0.04 1.22 0.85 2ddiA6 ASP 8 H -0.44 0.20 0.02 -0.55 8.40 7.63 2ddiA6 ASP 8 HA -0.27 0.14 0.75 -0.75 4.63 4.50 2ddiA6 ASP 8 HB2 0.18 0.07 0.11 -0.04 2.71 3.03 2ddiA6 ASP 8 HB3 -0.00 0.02 0.18 -0.04 2.70 2.86 2ddiA6 ALA 9 H -0.14 0.37 0.17 -0.55 8.40 8.25 2ddiA6 ALA 9 HA -0.08 0.03 0.29 -0.75 4.34 3.83 2ddiA6 ALA 9 HB3 -0.07 0.03 -0.11 -0.04 1.41 1.22 2ddiA6 CYS 10 H -0.01 0.04 -0.35 -0.55 8.50 7.63 2ddiA6 CYS 10 HA 0.16 0.10 0.27 -0.75 4.58 4.36 2ddiA6 CYS 10 HB2 -0.33 0.00 0.06 -0.04 2.97 2.66 2ddiA6 CYS 10 HB3 -0.06 -0.02 0.04 -0.04 2.97 2.89 2ddiA6 VAL 11 H 0.01 0.18 -0.51 -0.55 8.24 7.37 2ddiA6 VAL 11 HA 0.09 0.09 0.69 -0.75 4.13 4.25 2ddiA6 VAL 11 HB 0.01 0.07 0.09 -0.04 2.12 2.25 2ddiA6 VAL 11 HG13 0.04 -0.02 0.01 -0.04 0.97 0.96 2ddiA6 VAL 11 HG23 0.06 -0.04 -0.05 -0.04 0.95 0.88 2ddiA6 LEU 12 H -0.00 0.24 -0.17 -0.55 8.37 7.88 2ddiA6 LEU 12 HA -0.02 -0.00 0.47 -0.75 4.35 4.04 2ddiA6 LEU 12 HB2 -0.05 -0.11 0.04 -0.04 1.64 1.48 2ddiA6 LEU 12 HB3 -0.05 0.04 0.22 -0.04 1.64 1.81 2ddiA6 LEU 12 HG -0.05 0.36 -0.06 -0.04 1.64 1.84 2ddiA6 LEU 12 HD13 -0.04 -0.03 0.01 -0.04 0.93 0.83 2ddiA6 LEU 12 HD23 -0.07 -0.08 0.01 -0.04 0.89 0.71 2ddiA6 PRO 13 HA -0.05 0.17 0.55 -0.51 4.44 4.60 2ddiA6 PRO 13 HB2 -0.05 0.07 0.10 -0.04 2.28 2.37 2ddiA6 PRO 13 HB3 -0.03 0.03 0.15 -0.04 2.02 2.13 2ddiA6 PRO 13 HG2 -0.03 -0.02 -0.00 -0.04 2.03 1.94 2ddiA6 PRO 13 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 2ddiA6 PRO 13 HD2 -0.03 0.00 0.19 -0.04 3.68 3.81 2ddiA6 PRO 13 HD3 -0.02 0.15 0.23 -0.04 3.65 3.98 2ddiA6 ALA 14 H -0.14 0.20 0.21 -0.55 8.40 8.12 2ddiA6 ALA 14 HA -0.22 0.08 0.84 -0.75 4.34 4.29 2ddiA6 ALA 14 HB3 -1.03 0.04 0.01 -0.04 1.41 0.39 2ddiA6 VAL 15 H 0.07 0.26 0.24 -0.55 8.24 8.26 2ddiA6 VAL 15 HA 0.08 0.16 0.84 -0.75 4.13 4.46 2ddiA6 VAL 15 HB 0.10 -0.17 0.06 -0.04 2.12 2.07 2ddiA6 VAL 15 HG13 0.10 0.05 -0.06 -0.04 0.97 1.01 2ddiA6 VAL 15 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 2ddiA6 GLN 16 H 0.13 0.08 0.20 -0.55 8.47 8.34 2ddiA6 GLN 16 HA 0.26 0.13 0.64 -0.75 4.36 4.64 2ddiA6 GLN 16 HB2 0.13 -0.06 0.11 -0.04 2.15 2.28 2ddiA6 GLN 16 HB3 0.30 0.13 -0.10 -0.04 2.02 2.31 2ddiA6 GLN 16 HG2 -0.07 0.06 -0.17 -0.04 2.40 2.18 2ddiA6 GLN 16 HG3 0.05 -0.06 -0.01 -0.04 2.39 2.33 2ddiA6 GLN 16 HE21 -1.60 0.02 -0.11 -0.04 6.97 5.24 2ddiA6 GLN 16 HE22 -0.83 -0.04 -0.04 -0.04 7.69 6.75 2ddiA6 GLY 17 H 0.12 -0.13 0.02 -0.55 8.43 7.89 2ddiA6 GLY 17 HA2 0.07 -0.04 0.27 -0.51 4.01 3.80 2ddiA6 GLY 17 HA3 0.04 0.09 0.44 -0.51 4.01 4.07 2ddiA6 PRO 18 HA 0.03 0.10 0.38 -0.51 4.44 4.44 2ddiA6 PRO 18 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2ddiA6 PRO 18 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2ddiA6 PRO 18 HG2 -0.02 0.01 0.11 -0.04 2.03 2.08 2ddiA6 PRO 18 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2ddiA6 PRO 18 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 2ddiA6 PRO 18 HD3 0.03 0.11 0.16 -0.04 3.65 3.91 2ddiA6 CYS 19 H -0.04 0.00 -0.18 -0.55 8.50 7.73 2ddiA6 CYS 19 HA -0.13 0.01 0.41 -0.75 4.58 4.12 2ddiA6 CYS 19 HB2 -0.15 0.16 0.09 -0.04 2.97 3.02 2ddiA6 CYS 19 HB3 -0.19 -0.12 0.20 -0.04 2.97 2.82 2ddiA6 ARG 20 H -0.34 0.03 0.20 -0.55 8.46 7.80 2ddiA6 ARG 20 HA -1.45 0.25 0.73 -0.75 4.34 3.12 2ddiA6 ARG 20 HB2 -0.32 -0.05 0.08 -0.04 1.90 1.56 2ddiA6 ARG 20 HB3 -0.53 -0.02 0.14 -0.04 1.80 1.35 2ddiA6 ARG 20 HG2 -0.07 -0.06 0.01 -0.04 1.67 1.51 2ddiA6 ARG 20 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 2ddiA6 ARG 20 HD2 -0.09 -0.06 -0.09 -0.04 3.22 2.94 2ddiA6 ARG 20 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.07 2ddiA6 GLY 21 H -0.54 0.01 0.04 -0.55 8.43 7.39 2ddiA6 GLY 21 HA2 -0.55 0.11 0.73 -0.51 4.01 3.79 2ddiA6 GLY 21 HA3 -0.31 0.00 0.27 -0.51 4.01 3.46 2ddiA6 TRP 22 H -0.07 0.14 0.06 -0.55 7.97 7.55 2ddiA6 TRP 22 HA -0.07 0.41 0.88 -0.75 4.62 5.08 2ddiA6 TRP 22 HB2 -0.04 -0.05 0.12 -0.04 3.23 3.22 2ddiA6 TRP 22 HB3 -0.05 -0.01 -0.06 -0.04 3.23 3.07 2ddiA6 TRP 22 HD1 -0.02 -0.06 -0.01 -0.04 7.22 7.08 2ddiA6 TRP 22 HE1 -0.02 -0.06 -0.01 -0.04 10.20 10.07 2ddiA6 TRP 22 HE3 -0.06 0.21 -0.23 -0.04 7.59 7.47 2ddiA6 TRP 22 HZ2 -0.01 -0.06 -0.01 -0.04 7.44 7.31 2ddiA6 TRP 22 HZ3 -0.03 0.13 -0.18 -0.04 7.13 7.00 2ddiA6 TRP 22 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2ddiA6 GLU 23 H 0.16 0.75 0.20 -0.55 8.60 9.17 2ddiA6 GLU 23 HA 0.07 0.13 0.69 -0.75 4.29 4.43 2ddiA6 GLU 23 HB2 0.06 -0.02 -0.10 -0.04 2.09 1.98 2ddiA6 GLU 23 HB3 0.10 -0.08 -0.14 -0.04 1.99 1.82 2ddiA6 GLU 23 HG2 0.30 -0.05 -0.11 -0.04 2.34 2.44 2ddiA6 GLU 23 HG3 0.19 0.02 -0.33 -0.04 2.34 2.19 2ddiA6 PRO 24 HA -0.20 0.22 0.73 -0.51 4.44 4.69 2ddiA6 PRO 24 HB2 -0.10 0.00 0.04 -0.04 2.28 2.18 2ddiA6 PRO 24 HB3 -0.07 0.00 0.07 -0.04 2.02 1.98 2ddiA6 PRO 24 HG2 0.04 0.01 0.17 -0.04 2.03 2.21 2ddiA6 PRO 24 HG3 0.03 0.01 0.10 -0.04 2.03 2.13 2ddiA6 PRO 24 HD2 0.05 0.04 0.25 -0.04 3.68 3.98 2ddiA6 PRO 24 HD3 0.05 0.27 0.17 -0.04 3.65 4.10 2ddiA6 ARG 25 H -0.55 0.53 0.34 -0.55 8.46 8.23 2ddiA6 ARG 25 HA -0.02 0.21 0.82 -0.75 4.34 4.59 2ddiA6 ARG 25 HB2 -1.09 0.00 -0.02 -0.04 1.90 0.76 2ddiA6 ARG 25 HB3 -0.11 -0.00 0.15 -0.04 1.80 1.79 2ddiA6 ARG 25 HG2 -0.08 -0.03 -0.42 -0.04 1.67 1.10 2ddiA6 ARG 25 HG3 -0.45 -0.03 -0.10 -0.04 1.67 1.05 2ddiA6 ARG 25 HD2 -0.04 0.04 -0.09 -0.04 3.22 3.09 2ddiA6 ARG 25 HD3 0.04 0.13 -0.02 -0.04 3.22 3.32 2ddiA6 TRP 26 H 0.30 0.48 0.20 -0.55 7.97 8.40 2ddiA6 TRP 26 HA 0.18 0.25 0.84 -0.75 4.62 5.13 2ddiA6 TRP 26 HB2 0.13 -0.12 -0.31 -0.04 3.23 2.89 2ddiA6 TRP 26 HB3 0.07 0.03 -0.27 -0.04 3.23 3.02 2ddiA6 TRP 26 HD1 0.04 0.14 -0.50 -0.04 7.22 6.86 2ddiA6 TRP 26 HE1 0.03 0.07 -0.14 -0.04 10.20 10.12 2ddiA6 TRP 26 HE3 -0.02 0.03 -0.43 -0.04 7.59 7.14 2ddiA6 TRP 26 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.40 2ddiA6 TRP 26 HZ3 0.01 0.25 -0.22 -0.04 7.13 7.14 2ddiA6 TRP 26 HH2 0.02 0.03 -0.02 -0.04 7.19 7.19 2ddiA6 ALA 27 H 0.06 0.74 0.23 -0.55 8.40 8.88 2ddiA6 ALA 27 HA 0.29 0.03 0.50 -0.75 4.34 4.41 2ddiA6 ALA 27 HB3 -0.39 0.07 -0.06 -0.04 1.41 0.99 2ddiA6 TYR 28 H 0.23 0.15 0.07 -0.55 8.29 8.18 2ddiA6 TYR 28 HA -0.10 0.03 0.55 -0.75 4.56 4.29 2ddiA6 TYR 28 HB2 -0.18 -0.08 0.02 -0.04 3.06 2.78 2ddiA6 TYR 28 HB3 0.01 0.10 0.19 -0.04 2.98 3.23 2ddiA6 TYR 28 HD2 -0.11 0.12 -0.25 -0.04 7.15 6.86 2ddiA6 TYR 28 HE2 -0.06 0.01 -0.11 -0.04 6.85 6.66 2ddiA6 SER 29 H -0.55 0.57 0.25 -0.55 8.46 8.17 2ddiA6 SER 29 HA 0.03 0.28 0.66 -0.75 4.49 4.70 2ddiA6 SER 29 HB2 0.02 0.13 0.19 -0.04 3.95 4.25 2ddiA6 SER 29 HB3 0.03 -0.13 0.05 -0.04 3.93 3.84 2ddiA6 PRO 30 HA 0.14 0.13 0.39 -0.51 4.44 4.58 2ddiA6 PRO 30 HB2 0.11 0.03 0.02 -0.04 2.28 2.40 2ddiA6 PRO 30 HB3 0.27 0.05 0.03 -0.04 2.02 2.33 2ddiA6 PRO 30 HG2 0.07 -0.04 0.13 -0.04 2.03 2.16 2ddiA6 PRO 30 HG3 0.11 0.05 0.10 -0.04 2.03 2.25 2ddiA6 PRO 30 HD2 0.08 0.12 0.22 -0.04 3.68 4.05 2ddiA6 PRO 30 HD3 0.25 0.52 0.10 -0.04 3.65 4.48 2ddiA6 LEU 31 H 0.02 0.21 -0.03 -0.55 8.37 8.02 2ddiA6 LEU 31 HA 0.01 0.10 0.41 -0.75 4.35 4.12 2ddiA6 LEU 31 HB2 0.01 0.01 0.05 -0.04 1.64 1.66 2ddiA6 LEU 31 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 2ddiA6 LEU 31 HG 0.02 -0.03 0.04 -0.04 1.64 1.62 2ddiA6 LEU 31 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2ddiA6 LEU 31 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 2ddiA6 LEU 32 H -0.05 0.12 -0.63 -0.55 8.37 7.26 2ddiA6 LEU 32 HA -0.02 0.15 0.73 -0.75 4.35 4.45 2ddiA6 LEU 32 HB2 -0.04 0.07 0.05 -0.04 1.64 1.68 2ddiA6 LEU 32 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 2ddiA6 LEU 32 HG -0.02 -0.07 -0.18 -0.04 1.64 1.33 2ddiA6 LEU 32 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 2ddiA6 LEU 32 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2ddiA6 GLN 33 H -0.08 0.14 -0.32 -0.55 8.47 7.66 2ddiA6 GLN 33 HA -0.09 0.00 0.38 -0.75 4.36 3.90 2ddiA6 GLN 33 HB2 0.01 0.03 -0.02 -0.04 2.15 2.13 2ddiA6 GLN 33 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2ddiA6 GLN 33 HG2 0.05 0.02 0.10 -0.04 2.40 2.54 2ddiA6 GLN 33 HG3 0.08 -0.04 0.06 -0.04 2.39 2.45 2ddiA6 GLN 33 HE21 -0.03 0.06 0.26 -0.04 6.97 7.22 2ddiA6 GLN 33 HE22 0.02 -0.06 0.08 -0.04 7.69 7.70 2ddiA6 GLN 34 H -0.39 0.49 -0.04 -0.55 8.47 7.97 2ddiA6 GLN 34 HA -0.20 0.08 0.64 -0.75 4.36 4.13 2ddiA6 GLN 34 HB2 -0.07 0.25 -0.45 -0.04 2.15 1.84 2ddiA6 GLN 34 HB3 -0.05 -0.05 -0.24 -0.04 2.02 1.64 2ddiA6 GLN 34 HG2 0.00 0.02 0.10 -0.04 2.40 2.47 2ddiA6 GLN 34 HG3 -0.04 -0.00 0.10 -0.04 2.39 2.41 2ddiA6 GLN 34 HE21 -0.01 0.17 -0.05 -0.04 6.97 7.04 2ddiA6 GLN 34 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 2ddiA6 CYS 35 H -0.07 0.15 0.15 -0.55 8.50 8.19 2ddiA6 CYS 35 HA -0.13 0.22 0.95 -0.75 4.58 4.87 2ddiA6 CYS 35 HB2 0.04 -0.04 0.04 -0.04 2.97 2.98 2ddiA6 CYS 35 HB3 0.29 0.02 -0.15 -0.04 2.97 3.09 2ddiA6 HIS 36 H -0.21 0.72 0.33 -0.55 8.41 8.71 2ddiA6 HIS 36 HA 0.17 0.13 0.87 -0.75 4.63 5.04 2ddiA6 HIS 36 HB2 -0.06 0.04 0.09 -0.04 3.26 3.30 2ddiA6 HIS 36 HB3 0.01 -0.03 -0.14 -0.04 3.20 3.00 2ddiA6 HIS 36 HD2 -0.05 -0.04 -0.08 -0.04 6.97 6.76 2ddiA6 HIS 36 HE1 -0.10 -0.07 -0.10 -0.04 7.75 7.43 2ddiA6 PRO 37 HA -1.28 0.18 0.71 -0.51 4.44 3.55 2ddiA6 PRO 37 HB2 -0.49 0.02 -0.01 -0.04 2.28 1.77 2ddiA6 PRO 37 HB3 -1.31 0.00 0.06 -0.04 2.02 0.74 2ddiA6 PRO 37 HG2 -0.30 0.03 0.03 -0.04 2.03 1.75 2ddiA6 PRO 37 HG3 -0.65 -0.01 0.05 -0.04 2.03 1.38 2ddiA6 PRO 37 HD2 -0.15 0.11 0.20 -0.04 3.68 3.79 2ddiA6 PRO 37 HD3 -0.29 0.11 0.21 -0.04 3.65 3.64 2ddiA6 PHE 38 H -0.35 0.62 0.33 -0.55 8.34 8.39 2ddiA6 PHE 38 HA -0.11 0.06 0.35 -0.75 4.62 4.17 2ddiA6 PHE 38 HB2 -0.00 -0.05 0.05 -0.04 3.15 3.11 2ddiA6 PHE 38 HB3 0.07 0.12 -0.28 -0.04 3.06 2.93 2ddiA6 PHE 38 HD2 -0.04 0.04 -0.47 -0.04 7.28 6.77 2ddiA6 PHE 38 HE2 0.04 0.15 -0.13 -0.04 7.38 7.39 2ddiA6 PHE 38 HZ -0.18 -0.01 -0.03 -0.04 7.32 7.06 2ddiA6 VAL 39 H 0.05 0.17 0.09 -0.55 8.24 7.99 2ddiA6 VAL 39 HA -0.21 0.12 0.76 -0.75 4.13 4.05 2ddiA6 VAL 39 HB -0.33 -0.03 0.10 -0.04 2.12 1.82 2ddiA6 VAL 39 HG13 -0.77 0.01 -0.12 -0.04 0.97 0.06 2ddiA6 VAL 39 HG23 -0.34 -0.00 -0.06 -0.04 0.95 0.50 2ddiA6 TYR 40 H -0.05 0.54 0.34 -0.55 8.29 8.57 2ddiA6 TYR 40 HA 0.10 0.21 0.82 -0.75 4.56 4.94 2ddiA6 TYR 40 HB2 -0.49 0.02 -0.04 -0.04 3.06 2.50 2ddiA6 TYR 40 HB3 -0.33 0.15 0.10 -0.04 2.98 2.86 2ddiA6 TYR 40 HD2 0.07 0.14 0.00 -0.04 7.15 7.32 2ddiA6 TYR 40 HE2 0.06 0.02 -0.13 -0.04 6.85 6.75 2ddiA6 GLY 41 H -0.71 0.27 0.15 -0.55 8.43 7.59 2ddiA6 GLY 41 HA2 -0.06 0.28 0.87 -0.51 4.01 4.59 2ddiA6 GLY 41 HA3 -0.10 0.15 0.32 -0.51 4.01 3.86 2ddiA6 GLY 42 H -1.82 0.14 0.00 -0.55 8.43 6.21 2ddiA6 GLY 42 HA2 -0.12 0.02 0.35 -0.51 4.01 3.74 2ddiA6 GLY 42 HA3 -0.16 0.07 0.53 -0.51 4.01 3.94 2ddiA6 CYS 43 H -0.22 0.33 -0.62 -0.55 8.50 7.45 2ddiA6 CYS 43 HA -0.02 0.09 0.49 -0.75 4.58 4.39 2ddiA6 CYS 43 HB2 -0.02 -0.12 0.21 -0.04 2.97 2.99 2ddiA6 CYS 43 HB3 -0.05 0.03 0.12 -0.04 2.97 3.03 2ddiA6 GLU 44 H 0.02 0.04 0.12 -0.55 8.60 8.23 2ddiA6 GLU 44 HA 0.10 0.05 0.32 -0.75 4.29 3.99 2ddiA6 GLU 44 HB2 0.05 -0.07 0.06 -0.04 2.09 2.09 2ddiA6 GLU 44 HB3 0.06 0.05 -0.02 -0.04 1.99 2.03 2ddiA6 GLU 44 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 2ddiA6 GLU 44 HG3 0.04 0.04 0.10 -0.04 2.34 2.47 2ddiA6 GLY 45 H 0.15 0.36 0.22 -0.55 8.43 8.61 2ddiA6 GLY 45 HA2 0.18 -0.04 0.39 -0.51 4.01 4.02 2ddiA6 GLY 45 HA3 0.37 0.18 0.29 -0.51 4.01 4.33 2ddiA6 ASN 46 H 0.05 0.07 0.15 -0.55 8.53 8.26 2ddiA6 ASN 46 HA -0.00 0.16 0.73 -0.75 4.76 4.90 2ddiA6 ASN 46 HB2 -0.06 0.17 0.02 -0.04 2.88 2.97 2ddiA6 ASN 46 HB3 -0.04 -0.07 0.13 -0.04 2.79 2.77 2ddiA6 ASN 46 HD21 -0.05 0.34 -0.14 -0.04 7.03 7.15 2ddiA6 ASN 46 HD22 -0.02 -0.05 -0.20 -0.04 7.74 7.42 2ddiA6 GLY 47 H -0.06 0.13 0.15 -0.55 8.43 8.10 2ddiA6 GLY 47 HA2 -0.10 0.12 0.20 -0.51 4.01 3.72 2ddiA6 GLY 47 HA3 -0.09 0.02 0.35 -0.51 4.01 3.77 2ddiA6 ASN 48 H -0.10 0.10 -0.62 -0.55 8.53 7.36 2ddiA6 ASN 48 HA -0.10 0.01 0.62 -0.75 4.76 4.53 2ddiA6 ASN 48 HB2 -0.04 0.15 0.08 -0.04 2.88 3.03 2ddiA6 ASN 48 HB3 -0.13 0.05 -0.02 -0.04 2.79 2.65 2ddiA6 ASN 48 HD21 -0.00 0.73 0.11 -0.04 7.03 7.83 2ddiA6 ASN 48 HD22 0.09 0.28 0.16 -0.04 7.74 8.23 2ddiA6 ASN 49 H -0.42 0.57 -0.23 -0.55 8.53 7.90 2ddiA6 ASN 49 HA 0.13 0.19 0.82 -0.75 4.76 5.15 2ddiA6 ASN 49 HB2 -0.13 0.17 -0.22 -0.04 2.88 2.65 2ddiA6 ASN 49 HB3 -0.23 -0.03 0.04 -0.04 2.79 2.52 2ddiA6 ASN 49 HD21 -0.58 0.04 -0.08 -0.04 7.03 6.37 2ddiA6 ASN 49 HD22 -1.86 -0.06 -0.06 -0.04 7.74 5.72 2ddiA6 PHE 50 H 0.21 0.76 0.28 -0.55 8.34 9.04 2ddiA6 PHE 50 HA -0.53 0.18 0.85 -0.75 4.62 4.37 2ddiA6 PHE 50 HB2 0.16 0.03 -0.16 -0.04 3.15 3.13 2ddiA6 PHE 50 HB3 -0.05 -0.16 -0.02 -0.04 3.06 2.78 2ddiA6 PHE 50 HD2 -0.03 -0.00 -0.24 -0.04 7.28 6.96 2ddiA6 PHE 50 HE2 -0.01 0.01 -0.06 -0.04 7.38 7.28 2ddiA6 PHE 50 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 2ddiA6 HIS 51 H -0.46 0.12 0.16 -0.55 8.41 7.69 2ddiA6 HIS 51 HA 0.14 0.18 0.34 -0.75 4.63 4.54 2ddiA6 HIS 51 HB2 0.08 -0.07 0.00 -0.04 3.26 3.23 2ddiA6 HIS 51 HB3 0.07 0.05 0.08 -0.04 3.20 3.35 2ddiA6 HIS 51 HD2 0.02 0.05 -0.09 -0.04 6.97 6.91 2ddiA6 HIS 51 HE1 0.04 0.04 0.04 -0.04 7.75 7.83 2ddiA6 SER 52 H 0.11 0.13 -0.00 -0.55 8.46 8.15 2ddiA6 SER 52 HA -0.32 0.24 0.58 -0.75 4.49 4.23 2ddiA6 SER 52 HB2 -0.22 -0.15 0.04 -0.04 3.95 3.58 2ddiA6 SER 52 HB3 -0.03 0.27 -0.09 -0.04 3.93 4.04 2ddiA6 ARG 53 H -1.15 0.23 0.09 -0.55 8.46 7.06 2ddiA6 ARG 53 HA -1.11 0.14 0.39 -0.75 4.34 3.00 2ddiA6 ARG 53 HB2 -2.26 0.09 0.06 -0.04 1.90 -0.25 2ddiA6 ARG 53 HB3 -0.74 -0.06 0.12 -0.04 1.80 1.08 2ddiA6 ARG 53 HG2 -0.40 0.05 -0.02 -0.04 1.67 1.25 2ddiA6 ARG 53 HG3 -0.37 -0.01 -0.24 -0.04 1.67 1.01 2ddiA6 ARG 53 HD2 -0.33 -0.09 -0.01 -0.04 3.22 2.75 2ddiA6 ARG 53 HD3 -0.22 0.09 -0.04 -0.04 3.22 3.01 2ddiA6 GLU 54 H -0.37 0.07 -0.09 -0.55 8.60 7.67 2ddiA6 GLU 54 HA -0.15 0.14 0.38 -0.75 4.29 3.90 2ddiA6 GLU 54 HB2 -0.13 0.10 0.09 -0.04 2.09 2.10 2ddiA6 GLU 54 HB3 -0.15 -0.06 0.10 -0.04 1.99 1.83 2ddiA6 GLU 54 HG2 -0.05 0.05 -0.19 -0.04 2.34 2.10 2ddiA6 GLU 54 HG3 -0.05 0.08 -0.02 -0.04 2.34 2.30 2ddiA6 SER 55 H -0.07 0.10 -0.14 -0.55 8.46 7.79 2ddiA6 SER 55 HA -0.00 0.11 0.12 -0.75 4.49 3.96 2ddiA6 SER 55 HB2 0.27 0.10 0.02 -0.04 3.95 4.30 2ddiA6 SER 55 HB3 0.14 0.03 0.04 -0.04 3.93 4.10 2ddiA6 CYS 56 H -0.21 0.27 -0.59 -0.55 8.50 7.42 2ddiA6 CYS 56 HA -1.51 0.06 0.54 -0.75 4.58 2.92 2ddiA6 CYS 56 HB2 -0.19 0.07 -0.00 -0.04 2.97 2.81 2ddiA6 CYS 56 HB3 -0.22 0.17 0.07 -0.04 2.97 2.95 2ddiA6 GLU 57 H -0.19 0.53 0.01 -0.55 8.60 8.40 2ddiA6 GLU 57 HA 0.05 0.12 0.44 -0.75 4.29 4.15 2ddiA6 GLU 57 HB2 -0.10 0.01 0.09 -0.04 2.09 2.05 2ddiA6 GLU 57 HB3 -0.05 0.01 0.02 -0.04 1.99 1.93 2ddiA6 GLU 57 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2ddiA6 GLU 57 HG3 -0.11 0.09 0.08 -0.04 2.34 2.36 2ddiA6 ASP 58 H -0.11 0.49 -0.21 -0.55 8.40 8.02 2ddiA6 ASP 58 HA -0.05 0.07 0.52 -0.75 4.63 4.42 2ddiA6 ASP 58 HB2 -0.05 -0.04 -0.02 -0.04 2.71 2.57 2ddiA6 ASP 58 HB3 -0.03 -0.00 -0.07 -0.04 2.70 2.55 2ddiA6 ALA 59 H -0.17 0.23 -0.42 -0.55 8.40 7.49 2ddiA6 ALA 59 HA -0.01 0.00 0.52 -0.75 4.34 4.10 2ddiA6 ALA 59 HB3 -0.04 -0.01 0.14 -0.04 1.41 1.45 2ddiA6 CYS 60 H -0.28 0.44 -0.19 -0.55 8.50 7.92 2ddiA6 CYS 60 HA -0.22 0.17 0.82 -0.75 4.58 4.59 2ddiA6 CYS 60 HB2 -1.51 -0.04 0.08 -0.04 2.97 1.46 2ddiA6 CYS 60 HB3 -0.92 0.01 0.08 -0.04 2.97 2.09 2ddiA6 PRO 61 HA -0.05 0.15 0.54 -0.51 4.44 4.57 2ddiA6 PRO 61 HB2 -0.03 -0.03 0.10 -0.04 2.28 2.28 2ddiA6 PRO 61 HB3 -0.04 0.04 0.09 -0.04 2.02 2.08 2ddiA6 PRO 61 HG2 -0.03 -0.06 -0.11 -0.04 2.03 1.80 2ddiA6 PRO 61 HG3 -0.02 0.04 -0.00 -0.04 2.03 2.00 2ddiA6 PRO 61 HD2 -0.07 0.05 -0.00 -0.04 3.68 3.61 2ddiA6 PRO 61 HD3 -0.07 0.32 -0.58 -0.04 3.65 3.27 2ddiA6 VAL 62 H -0.07 0.21 0.16 -0.55 8.24 7.99 2ddiA6 VAL 62 HA 0.02 0.15 0.64 -0.75 4.13 4.19 2ddiA6 VAL 62 HB 0.03 0.07 0.01 -0.04 2.12 2.18 2ddiA6 VAL 62 HG13 0.10 -0.03 0.10 -0.04 0.97 1.10 2ddiA6 VAL 62 HG23 0.02 0.04 -0.19 -0.04 0.95 0.79 2ddiA6 VAL 63 H 0.07 0.12 0.10 -0.55 8.24 7.99 2ddiA6 VAL 63 HA 0.06 0.01 0.42 -0.75 4.13 3.86 2ddiA6 VAL 63 HB 0.04 0.06 -0.01 -0.04 2.12 2.17 2ddiA6 VAL 63 HG13 0.05 0.01 0.02 -0.04 0.97 1.00 2ddiA6 VAL 63 HG23 0.04 0.01 0.07 -0.04 0.95 1.03 2ddiA6 ASP 64 H 0.08 0.07 0.17 -0.55 8.40 8.17 2ddiA6 ASP 64 HA 0.12 0.04 0.32 -0.75 4.63 4.36 2ddiA6 ASP 64 HB2 0.11 0.07 0.13 -0.04 2.71 2.98 2ddiA6 ASP 64 HB3 0.10 -0.00 0.13 -0.04 2.70 2.89 2ddiA6 HIS 65 H 0.12 0.16 0.19 -0.55 8.41 8.34 2ddiA6 HIS 65 HA -0.07 0.18 0.56 -0.75 4.63 4.55 2ddiA6 HIS 65 HB2 -0.22 -0.04 0.16 -0.04 3.26 3.12 2ddiA6 HIS 65 HB3 -0.11 0.02 0.11 -0.04 3.20 3.18 2ddiA6 HIS 65 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 2ddiA6 HIS 65 HE1 -0.03 -0.07 -0.01 -0.04 7.75 7.60 2ddiA6 HIS 66 H 0.09 0.00 -0.15 -0.55 8.41 7.80 2ddiA6 HIS 66 HA 0.08 0.14 0.36 -0.75 4.63 4.46 2ddiA6 HIS 66 HB2 0.06 -0.03 -0.02 -0.04 3.26 3.22 2ddiA6 HIS 66 HB3 0.05 0.04 0.11 -0.04 3.20 3.35 2ddiA6 HIS 66 HD2 0.03 0.03 -0.00 -0.04 6.97 6.99 2ddiA6 HIS 66 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 2ddiA6 HIS 67 H 0.25 0.17 -0.97 -0.55 8.41 7.32 2ddiA6 HIS 67 HA -0.09 -0.14 0.19 -0.75 4.63 3.84 2ddiA6 HIS 67 HB2 -0.62 -0.12 -0.01 -0.04 3.26 2.48 2ddiA6 HIS 67 HB3 -0.15 0.23 0.10 -0.04 3.20 3.34 2ddiA6 HIS 67 HD2 -0.12 -0.25 -0.13 -0.04 6.97 6.43 2ddiA6 HIS 67 HE1 -0.05 -0.06 0.07 -0.04 7.75 7.66 2ddiA6 HIS 68 H 0.06 0.03 0.07 -0.55 8.41 8.03 2ddiA6 HIS 68 HA -0.10 0.16 0.45 -0.75 4.63 4.39 2ddiA6 HIS 68 HB2 -0.02 -0.01 0.14 -0.04 3.26 3.34 2ddiA6 HIS 68 HB3 0.00 -0.05 0.14 -0.04 3.20 3.25 2ddiA6 HIS 68 HD2 -0.01 -0.03 0.14 -0.04 6.97 7.03 2ddiA6 HIS 68 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 2ddiA6 HIS 69 H -0.33 0.80 -0.44 -0.55 8.41 7.90 2ddiA6 HIS 69 HA -0.11 0.11 0.39 -0.75 4.63 4.28 2ddiA6 HIS 69 HB2 -0.01 -0.10 0.11 -0.04 3.26 3.23 2ddiA6 HIS 69 HB3 0.02 0.10 -0.01 -0.04 3.20 3.26 2ddiA6 HIS 69 HD2 0.07 0.02 -0.15 -0.04 6.97 6.87 2ddiA6 HIS 69 HE1 0.12 0.03 -0.07 -0.04 7.75 7.78 2ddiA6 HIS 70 H 0.08 0.11 0.03 -0.55 8.41 8.08 2ddiA6 HIS 70 HA 0.02 0.15 0.35 -0.75 4.63 4.40 2ddiA6 HIS 70 HB2 0.09 -0.01 0.07 -0.04 3.26 3.37 2ddiA6 HIS 70 HB3 0.08 0.04 0.07 -0.04 3.20 3.34 2ddiA6 HIS 70 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.95 2ddiA6 HIS 70 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72