============================================================================= 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 -9.691 -8.981 0.747 -99.200 -91.000 TRP 22 1.040 4.613 18.097 -5.743 -99.200 -91.000 TRP6 22 1.020 2.247 17.758 -5.999 -99.200 -91.000 TRP 26 1.040 7.632 3.438 -0.579 -99.200 -91.000 TRP6 26 1.020 8.598 1.926 -2.158 -99.200 -91.000 TYR 28 0.840 -0.505 -5.178 -3.687 -99.200 -91.000 HIS 36 0.900 3.544 2.414 -7.712 -99.200 -91.000 PHE 38 1.000 1.364 7.435 -3.271 -99.200 -91.000 TYR 40 0.840 -0.254 11.933 1.087 -99.200 -91.000 PHE 50 1.000 0.281 0.621 2.769 -99.200 -91.000 HIS 51 0.900 3.754 4.847 7.505 -99.200 -91.000 HIS 65 0.900 -5.361 -8.164 -2.759 -99.200 -91.000 HIS 66 0.900 -7.738 -9.893 -11.342 -99.200 -91.000 HIS 67 0.900 -9.972 -17.936 -6.351 -99.200 -91.000 HIS 68 0.900 -13.700 -13.118 -10.380 -99.200 -91.000 HIS 69 0.900 -18.095 -14.571 -6.824 -99.200 -91.000 HIS 70 0.900 -14.190 -23.278 -9.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ddiA17 GLU 1 HA 0.05 -0.16 0.19 -0.75 4.29 3.63 2ddiA17 GLU 1 HB2 0.16 -0.00 -0.04 -0.04 2.09 2.16 2ddiA17 GLU 1 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 2ddiA17 GLU 1 HG2 -0.10 0.01 0.01 -0.04 2.34 2.22 2ddiA17 GLU 1 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 2ddiA17 ALA 2 H 0.06 -0.28 0.11 -0.55 8.40 7.73 2ddiA17 ALA 2 HA 0.05 0.10 0.22 -0.75 4.34 3.95 2ddiA17 ALA 2 HB3 0.06 0.06 0.06 -0.04 1.41 1.55 2ddiA17 GLU 3 H 0.03 -0.16 0.12 -0.55 8.60 8.05 2ddiA17 GLU 3 HA -0.00 0.14 0.34 -0.75 4.29 4.01 2ddiA17 GLU 3 HB2 0.01 -0.06 0.15 -0.04 2.09 2.15 2ddiA17 GLU 3 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2ddiA17 GLU 3 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2ddiA17 GLU 3 HG3 0.01 0.06 0.01 -0.04 2.34 2.38 2ddiA17 ALA 4 H 0.04 0.03 -0.03 -0.55 8.40 7.89 2ddiA17 ALA 4 HA 0.02 0.16 0.51 -0.75 4.34 4.28 2ddiA17 ALA 4 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 2ddiA17 GLU 5 H 0.01 0.49 -0.61 -0.55 8.60 7.94 2ddiA17 GLU 5 HA -0.03 0.11 0.54 -0.75 4.29 4.16 2ddiA17 GLU 5 HB2 -0.02 0.17 -0.05 -0.04 2.09 2.16 2ddiA17 GLU 5 HB3 -0.05 0.08 -0.03 -0.04 1.99 1.94 2ddiA17 GLU 5 HG2 -0.71 0.03 -0.09 -0.04 2.34 1.54 2ddiA17 GLU 5 HG3 -0.14 -0.18 -0.69 -0.04 2.34 1.30 2ddiA17 PHE 6 H 0.09 0.41 0.13 -0.55 8.34 8.41 2ddiA17 PHE 6 HA -0.02 0.06 0.51 -0.75 4.62 4.42 2ddiA17 PHE 6 HB2 0.01 0.12 -0.15 -0.04 3.15 3.09 2ddiA17 PHE 6 HB3 0.03 0.02 -0.03 -0.04 3.06 3.05 2ddiA17 PHE 6 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 2ddiA17 PHE 6 HE2 -0.08 -0.05 -0.06 -0.04 7.38 7.15 2ddiA17 PHE 6 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2ddiA17 THR 7 H -0.82 0.34 0.15 -0.55 8.28 7.40 2ddiA17 THR 7 HA -0.18 0.04 0.50 -0.75 4.39 4.00 2ddiA17 THR 7 HB -0.17 -0.02 0.02 -0.04 4.32 4.11 2ddiA17 THR 7 HG23 -0.11 -0.02 -0.09 -0.04 1.22 0.96 2ddiA17 ASP 8 H -0.26 0.21 0.19 -0.55 8.40 7.99 2ddiA17 ASP 8 HA -0.23 0.23 0.75 -0.75 4.63 4.63 2ddiA17 ASP 8 HB2 -0.04 0.13 0.03 -0.04 2.71 2.78 2ddiA17 ASP 8 HB3 -0.11 -0.00 0.06 -0.04 2.70 2.60 2ddiA17 ALA 9 H -0.05 0.22 0.15 -0.55 8.40 8.17 2ddiA17 ALA 9 HA -0.04 0.09 0.44 -0.75 4.34 4.08 2ddiA17 ALA 9 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 2ddiA17 CYS 10 H 0.01 0.04 -0.30 -0.55 8.50 7.70 2ddiA17 CYS 10 HA 0.17 0.08 0.24 -0.75 4.58 4.31 2ddiA17 CYS 10 HB2 -0.04 0.00 0.05 -0.04 2.97 2.93 2ddiA17 CYS 10 HB3 0.02 -0.01 0.02 -0.04 2.97 2.95 2ddiA17 VAL 11 H -0.06 0.25 -0.52 -0.55 8.24 7.35 2ddiA17 VAL 11 HA 0.14 0.03 0.59 -0.75 4.13 4.13 2ddiA17 VAL 11 HB -0.08 0.11 0.12 -0.04 2.12 2.23 2ddiA17 VAL 11 HG13 0.02 -0.00 0.04 -0.04 0.97 0.99 2ddiA17 VAL 11 HG23 -0.32 -0.03 0.03 -0.04 0.95 0.58 2ddiA17 LEU 12 H -0.00 0.32 -0.12 -0.55 8.37 8.01 2ddiA17 LEU 12 HA -0.00 0.02 0.57 -0.75 4.35 4.18 2ddiA17 LEU 12 HB2 -0.03 -0.07 0.11 -0.04 1.64 1.61 2ddiA17 LEU 12 HB3 -0.02 0.02 0.26 -0.04 1.64 1.85 2ddiA17 LEU 12 HG -0.03 0.28 -0.15 -0.04 1.64 1.71 2ddiA17 LEU 12 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 2ddiA17 LEU 12 HD23 -0.03 -0.07 0.06 -0.04 0.89 0.81 2ddiA17 PRO 13 HA -0.03 0.14 0.39 -0.51 4.44 4.43 2ddiA17 PRO 13 HB2 -0.03 0.14 0.08 -0.04 2.28 2.42 2ddiA17 PRO 13 HB3 -0.01 0.00 0.15 -0.04 2.02 2.12 2ddiA17 PRO 13 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 2ddiA17 PRO 13 HG3 -0.00 0.01 0.10 -0.04 2.03 2.10 2ddiA17 PRO 13 HD2 -0.01 0.01 0.21 -0.04 3.68 3.85 2ddiA17 PRO 13 HD3 0.00 0.17 0.28 -0.04 3.65 4.06 2ddiA17 ALA 14 H -0.16 0.07 0.17 -0.55 8.40 7.94 2ddiA17 ALA 14 HA -0.32 0.15 0.61 -0.75 4.34 4.02 2ddiA17 ALA 14 HB3 -1.03 0.01 0.00 -0.04 1.41 0.36 2ddiA17 VAL 15 H 0.00 0.32 0.20 -0.55 8.24 8.22 2ddiA17 VAL 15 HA 0.07 0.12 0.67 -0.75 4.13 4.25 2ddiA17 VAL 15 HB 0.09 -0.15 0.02 -0.04 2.12 2.03 2ddiA17 VAL 15 HG13 0.11 0.01 -0.13 -0.04 0.97 0.92 2ddiA17 VAL 15 HG23 0.02 0.04 -0.23 -0.04 0.95 0.74 2ddiA17 GLN 16 H 0.16 0.11 0.14 -0.55 8.47 8.33 2ddiA17 GLN 16 HA 0.34 0.07 0.72 -0.75 4.36 4.73 2ddiA17 GLN 16 HB2 0.17 -0.03 0.19 -0.04 2.15 2.43 2ddiA17 GLN 16 HB3 0.38 0.09 -0.07 -0.04 2.02 2.38 2ddiA17 GLN 16 HG2 0.08 0.04 -0.21 -0.04 2.40 2.27 2ddiA17 GLN 16 HG3 0.13 -0.01 0.02 -0.04 2.39 2.49 2ddiA17 GLN 16 HE21 -1.42 0.02 -0.14 -0.04 6.97 5.39 2ddiA17 GLN 16 HE22 -0.89 -0.03 -0.04 -0.04 7.69 6.68 2ddiA17 GLY 17 H 0.16 0.16 0.15 -0.55 8.43 8.35 2ddiA17 GLY 17 HA2 0.11 0.08 0.34 -0.51 4.01 4.03 2ddiA17 GLY 17 HA3 0.08 0.19 0.67 -0.51 4.01 4.44 2ddiA17 PRO 18 HA 0.04 0.11 0.51 -0.51 4.44 4.59 2ddiA17 PRO 18 HB2 0.00 0.02 0.03 -0.04 2.28 2.30 2ddiA17 PRO 18 HB3 0.02 0.01 0.10 -0.04 2.02 2.12 2ddiA17 PRO 18 HG2 -0.00 -0.01 0.05 -0.04 2.03 2.02 2ddiA17 PRO 18 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 2ddiA17 PRO 18 HD2 0.03 0.16 0.18 -0.04 3.68 4.01 2ddiA17 PRO 18 HD3 0.05 0.12 0.13 -0.04 3.65 3.91 2ddiA17 CYS 19 H -0.03 0.01 -0.29 -0.55 8.50 7.64 2ddiA17 CYS 19 HA -0.11 0.08 0.41 -0.75 4.58 4.20 2ddiA17 CYS 19 HB2 -0.17 0.17 0.10 -0.04 2.97 3.03 2ddiA17 CYS 19 HB3 -0.23 -0.17 0.22 -0.04 2.97 2.75 2ddiA17 ARG 20 H -0.36 0.03 0.18 -0.55 8.46 7.76 2ddiA17 ARG 20 HA -1.30 0.21 0.54 -0.75 4.34 3.03 2ddiA17 ARG 20 HB2 -0.28 -0.05 0.02 -0.04 1.90 1.55 2ddiA17 ARG 20 HB3 -0.41 -0.02 0.13 -0.04 1.80 1.46 2ddiA17 ARG 20 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2ddiA17 ARG 20 HG3 -0.04 0.25 0.03 -0.04 1.67 1.87 2ddiA17 ARG 20 HD2 -0.08 -0.06 -0.04 -0.04 3.22 3.00 2ddiA17 ARG 20 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2ddiA17 GLY 21 H -0.60 0.03 0.14 -0.55 8.43 7.45 2ddiA17 GLY 21 HA2 -0.57 0.12 0.71 -0.51 4.01 3.76 2ddiA17 GLY 21 HA3 -0.36 0.02 0.26 -0.51 4.01 3.42 2ddiA17 TRP 22 H -0.11 0.22 0.08 -0.55 7.97 7.62 2ddiA17 TRP 22 HA -0.10 0.34 0.91 -0.75 4.62 5.01 2ddiA17 TRP 22 HB2 -0.04 -0.04 0.07 -0.04 3.23 3.18 2ddiA17 TRP 22 HB3 -0.05 -0.01 -0.06 -0.04 3.23 3.07 2ddiA17 TRP 22 HD1 -0.02 -0.05 -0.03 -0.04 7.22 7.07 2ddiA17 TRP 22 HE1 -0.02 -0.05 -0.03 -0.04 10.20 10.07 2ddiA17 TRP 22 HE3 -0.08 0.14 -0.19 -0.04 7.59 7.43 2ddiA17 TRP 22 HZ2 -0.01 -0.04 -0.01 -0.04 7.44 7.33 2ddiA17 TRP 22 HZ3 -0.04 -0.05 -0.24 -0.04 7.13 6.76 2ddiA17 TRP 22 HH2 -0.01 0.06 -0.01 -0.04 7.19 7.18 2ddiA17 GLU 23 H 0.13 0.78 0.19 -0.55 8.60 9.15 2ddiA17 GLU 23 HA 0.06 0.16 0.74 -0.75 4.29 4.49 2ddiA17 GLU 23 HB2 -0.02 -0.01 -0.24 -0.04 2.09 1.78 2ddiA17 GLU 23 HB3 -0.06 -0.10 -0.14 -0.04 1.99 1.66 2ddiA17 GLU 23 HG2 0.21 -0.05 -0.09 -0.04 2.34 2.37 2ddiA17 GLU 23 HG3 0.21 0.06 -0.25 -0.04 2.34 2.32 2ddiA17 PRO 24 HA -0.15 0.21 0.76 -0.51 4.44 4.75 2ddiA17 PRO 24 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 2ddiA17 PRO 24 HB3 -0.04 -0.00 0.11 -0.04 2.02 2.04 2ddiA17 PRO 24 HG2 0.06 0.03 0.16 -0.04 2.03 2.24 2ddiA17 PRO 24 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 2ddiA17 PRO 24 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 2ddiA17 PRO 24 HD3 0.05 0.15 0.10 -0.04 3.65 3.90 2ddiA17 ARG 25 H -0.46 0.58 0.43 -0.55 8.46 8.45 2ddiA17 ARG 25 HA 0.08 0.20 0.67 -0.75 4.34 4.54 2ddiA17 ARG 25 HB2 -0.92 -0.01 0.01 -0.04 1.90 0.94 2ddiA17 ARG 25 HB3 -0.11 -0.05 0.19 -0.04 1.80 1.79 2ddiA17 ARG 25 HG2 0.04 -0.01 -0.54 -0.04 1.67 1.11 2ddiA17 ARG 25 HG3 -0.26 -0.05 -0.09 -0.04 1.67 1.22 2ddiA17 ARG 25 HD2 -0.08 0.01 -0.11 -0.04 3.22 2.99 2ddiA17 ARG 25 HD3 0.08 0.12 0.16 -0.04 3.22 3.54 2ddiA17 TRP 26 H 0.36 0.46 0.23 -0.55 7.97 8.48 2ddiA17 TRP 26 HA 0.25 0.27 0.82 -0.75 4.62 5.21 2ddiA17 TRP 26 HB2 0.20 -0.13 -0.29 -0.04 3.23 2.97 2ddiA17 TRP 26 HB3 0.15 0.02 -0.27 -0.04 3.23 3.09 2ddiA17 TRP 26 HD1 0.07 0.12 -0.64 -0.04 7.22 6.74 2ddiA17 TRP 26 HE1 0.06 0.07 -0.14 -0.04 10.20 10.15 2ddiA17 TRP 26 HE3 0.06 0.03 -0.42 -0.04 7.59 7.22 2ddiA17 TRP 26 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.45 2ddiA17 TRP 26 HZ3 0.07 0.24 -0.18 -0.04 7.13 7.22 2ddiA17 TRP 26 HH2 0.05 0.04 -0.01 -0.04 7.19 7.24 2ddiA17 ALA 27 H 0.12 0.72 0.23 -0.55 8.40 8.93 2ddiA17 ALA 27 HA 0.38 0.01 0.51 -0.75 4.34 4.48 2ddiA17 ALA 27 HB3 -0.36 0.09 -0.06 -0.04 1.41 1.04 2ddiA17 TYR 28 H 0.30 0.12 0.09 -0.55 8.29 8.25 2ddiA17 TYR 28 HA 0.03 0.03 0.52 -0.75 4.56 4.39 2ddiA17 TYR 28 HB2 -0.00 -0.04 0.02 -0.04 3.06 2.99 2ddiA17 TYR 28 HB3 0.08 0.13 0.15 -0.04 2.98 3.30 2ddiA17 TYR 28 HD2 0.05 0.12 -0.26 -0.04 7.15 7.01 2ddiA17 TYR 28 HE2 0.12 0.04 -0.10 -0.04 6.85 6.87 2ddiA17 SER 29 H -0.39 0.60 0.20 -0.55 8.46 8.32 2ddiA17 SER 29 HA 0.05 0.27 0.76 -0.75 4.49 4.82 2ddiA17 SER 29 HB2 0.08 0.16 0.20 -0.04 3.95 4.35 2ddiA17 SER 29 HB3 0.06 -0.13 0.05 -0.04 3.93 3.86 2ddiA17 PRO 30 HA 0.19 0.08 0.51 -0.51 4.44 4.71 2ddiA17 PRO 30 HB2 0.25 0.03 0.06 -0.04 2.28 2.58 2ddiA17 PRO 30 HB3 0.43 0.00 0.11 -0.04 2.02 2.52 2ddiA17 PRO 30 HG2 0.13 -0.03 0.16 -0.04 2.03 2.25 2ddiA17 PRO 30 HG3 0.16 0.16 0.20 -0.04 2.03 2.51 2ddiA17 PRO 30 HD2 0.11 0.12 0.22 -0.04 3.68 4.09 2ddiA17 PRO 30 HD3 0.29 0.41 0.09 -0.04 3.65 4.40 2ddiA17 LEU 31 H 0.07 0.21 -0.05 -0.55 8.37 8.05 2ddiA17 LEU 31 HA 0.05 0.10 0.43 -0.75 4.35 4.17 2ddiA17 LEU 31 HB2 0.03 -0.01 0.06 -0.04 1.64 1.68 2ddiA17 LEU 31 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 2ddiA17 LEU 31 HG 0.08 -0.03 0.05 -0.04 1.64 1.69 2ddiA17 LEU 31 HD13 0.03 0.01 0.03 -0.04 0.93 0.97 2ddiA17 LEU 31 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 2ddiA17 LEU 32 H -0.04 0.12 -0.64 -0.55 8.37 7.26 2ddiA17 LEU 32 HA -0.03 0.16 0.73 -0.75 4.35 4.46 2ddiA17 LEU 32 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2ddiA17 LEU 32 HB3 -0.02 0.00 0.03 -0.04 1.64 1.62 2ddiA17 LEU 32 HG -0.02 -0.06 -0.24 -0.04 1.64 1.28 2ddiA17 LEU 32 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2ddiA17 LEU 32 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2ddiA17 GLN 33 H -0.08 0.09 -0.19 -0.55 8.47 7.75 2ddiA17 GLN 33 HA -0.11 -0.04 0.42 -0.75 4.36 3.87 2ddiA17 GLN 33 HB2 0.00 0.03 0.01 -0.04 2.15 2.15 2ddiA17 GLN 33 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 2ddiA17 GLN 33 HG2 0.08 0.10 0.21 -0.04 2.40 2.75 2ddiA17 GLN 33 HG3 0.05 -0.16 0.21 -0.04 2.39 2.45 2ddiA17 GLN 33 HE21 0.01 0.08 0.24 -0.04 6.97 7.27 2ddiA17 GLN 33 HE22 0.01 -0.04 0.05 -0.04 7.69 7.67 2ddiA17 GLN 34 H -0.43 0.43 -0.07 -0.55 8.47 7.86 2ddiA17 GLN 34 HA -0.14 0.11 0.63 -0.75 4.36 4.21 2ddiA17 GLN 34 HB2 -0.05 0.20 -0.42 -0.04 2.15 1.84 2ddiA17 GLN 34 HB3 -0.02 -0.02 -0.20 -0.04 2.02 1.74 2ddiA17 GLN 34 HG2 0.06 -0.01 0.10 -0.04 2.40 2.51 2ddiA17 GLN 34 HG3 0.01 0.01 0.12 -0.04 2.39 2.49 2ddiA17 GLN 34 HE21 -0.00 0.11 -0.03 -0.04 6.97 7.01 2ddiA17 GLN 34 HE22 0.02 -0.06 -0.00 -0.04 7.69 7.60 2ddiA17 CYS 35 H 0.04 0.15 0.14 -0.55 8.50 8.29 2ddiA17 CYS 35 HA 0.04 0.23 0.87 -0.75 4.58 4.97 2ddiA17 CYS 35 HB2 0.17 -0.02 0.01 -0.04 2.97 3.09 2ddiA17 CYS 35 HB3 0.40 -0.01 -0.19 -0.04 2.97 3.13 2ddiA17 HIS 36 H -0.05 0.65 0.31 -0.55 8.41 8.78 2ddiA17 HIS 36 HA 0.13 0.11 0.78 -0.75 4.63 4.90 2ddiA17 HIS 36 HB2 -0.09 0.03 0.11 -0.04 3.26 3.27 2ddiA17 HIS 36 HB3 0.02 -0.00 -0.19 -0.04 3.20 2.98 2ddiA17 HIS 36 HD2 -0.03 -0.01 -0.07 -0.04 6.97 6.82 2ddiA17 HIS 36 HE1 -0.07 -0.07 -0.07 -0.04 7.75 7.49 2ddiA17 PRO 37 HA -1.33 0.18 0.71 -0.51 4.44 3.49 2ddiA17 PRO 37 HB2 -0.48 0.02 -0.02 -0.04 2.28 1.77 2ddiA17 PRO 37 HB3 -1.29 0.00 0.08 -0.04 2.02 0.77 2ddiA17 PRO 37 HG2 -0.35 0.03 0.04 -0.04 2.03 1.72 2ddiA17 PRO 37 HG3 -0.92 -0.01 0.05 -0.04 2.03 1.11 2ddiA17 PRO 37 HD2 -0.23 0.12 0.20 -0.04 3.68 3.73 2ddiA17 PRO 37 HD3 -0.58 0.11 0.21 -0.04 3.65 3.35 2ddiA17 PHE 38 H -0.30 0.61 0.37 -0.55 8.34 8.47 2ddiA17 PHE 38 HA -0.08 0.07 0.43 -0.75 4.62 4.29 2ddiA17 PHE 38 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 2ddiA17 PHE 38 HB3 0.01 0.12 -0.31 -0.04 3.06 2.85 2ddiA17 PHE 38 HD2 -0.03 0.07 -0.45 -0.04 7.28 6.82 2ddiA17 PHE 38 HE2 0.07 0.15 -0.23 -0.04 7.38 7.33 2ddiA17 PHE 38 HZ -0.12 0.03 0.01 -0.04 7.32 7.20 2ddiA17 VAL 39 H 0.09 0.18 0.08 -0.55 8.24 8.04 2ddiA17 VAL 39 HA -0.14 0.11 0.77 -0.75 4.13 4.11 2ddiA17 VAL 39 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 2ddiA17 VAL 39 HG13 -0.32 0.01 -0.12 -0.04 0.97 0.50 2ddiA17 VAL 39 HG23 -0.20 -0.00 -0.04 -0.04 0.95 0.66 2ddiA17 TYR 40 H -0.09 0.64 0.34 -0.55 8.29 8.62 2ddiA17 TYR 40 HA 0.13 0.20 0.87 -0.75 4.56 5.01 2ddiA17 TYR 40 HB2 -0.57 -0.00 0.04 -0.04 3.06 2.50 2ddiA17 TYR 40 HB3 -0.32 0.19 0.12 -0.04 2.98 2.93 2ddiA17 TYR 40 HD2 0.07 0.17 0.09 -0.04 7.15 7.44 2ddiA17 TYR 40 HE2 0.04 0.08 -0.07 -0.04 6.85 6.87 2ddiA17 GLY 41 H -0.45 0.64 0.28 -0.55 8.43 8.35 2ddiA17 GLY 41 HA2 0.04 0.41 0.71 -0.51 4.01 4.66 2ddiA17 GLY 41 HA3 -0.06 -0.01 0.11 -0.51 4.01 3.53 2ddiA17 GLY 42 H -2.04 0.14 -0.11 -0.55 8.43 5.87 2ddiA17 GLY 42 HA2 -0.28 0.02 0.25 -0.51 4.01 3.50 2ddiA17 GLY 42 HA3 -0.23 0.04 0.19 -0.51 4.01 3.49 2ddiA17 CYS 43 H -0.26 0.15 -0.78 -0.55 8.50 7.06 2ddiA17 CYS 43 HA 0.02 0.17 0.67 -0.75 4.58 4.68 2ddiA17 CYS 43 HB2 -0.02 -0.06 0.17 -0.04 2.97 3.02 2ddiA17 CYS 43 HB3 -0.06 0.04 -0.00 -0.04 2.97 2.90 2ddiA17 GLU 44 H 0.04 0.06 0.12 -0.55 8.60 8.27 2ddiA17 GLU 44 HA 0.09 0.03 0.37 -0.75 4.29 4.03 2ddiA17 GLU 44 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 2ddiA17 GLU 44 HB3 0.05 0.06 0.03 -0.04 1.99 2.09 2ddiA17 GLU 44 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2ddiA17 GLU 44 HG3 0.04 0.03 0.10 -0.04 2.34 2.47 2ddiA17 GLY 45 H 0.11 0.28 0.22 -0.55 8.43 8.49 2ddiA17 GLY 45 HA2 0.15 0.00 0.45 -0.51 4.01 4.10 2ddiA17 GLY 45 HA3 0.30 0.17 0.18 -0.51 4.01 4.15 2ddiA17 ASN 46 H 0.07 0.16 0.10 -0.55 8.53 8.31 2ddiA17 ASN 46 HA -0.00 0.16 0.63 -0.75 4.76 4.79 2ddiA17 ASN 46 HB2 -0.04 0.10 0.01 -0.04 2.88 2.90 2ddiA17 ASN 46 HB3 -0.03 -0.15 0.14 -0.04 2.79 2.72 2ddiA17 ASN 46 HD21 -0.03 0.44 -0.02 -0.04 7.03 7.39 2ddiA17 ASN 46 HD22 -0.01 -0.07 -0.11 -0.04 7.74 7.51 2ddiA17 GLY 47 H -0.05 0.14 0.14 -0.55 8.43 8.12 2ddiA17 GLY 47 HA2 -0.12 0.15 0.35 -0.51 4.01 3.88 2ddiA17 GLY 47 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.72 2ddiA17 ASN 48 H -0.09 0.08 -0.32 -0.55 8.53 7.65 2ddiA17 ASN 48 HA -0.07 0.02 0.60 -0.75 4.76 4.54 2ddiA17 ASN 48 HB2 0.01 0.17 -0.05 -0.04 2.88 2.98 2ddiA17 ASN 48 HB3 -0.07 0.07 -0.01 -0.04 2.79 2.74 2ddiA17 ASN 48 HD21 0.04 0.77 0.09 -0.04 7.03 7.89 2ddiA17 ASN 48 HD22 0.14 0.31 0.18 -0.04 7.74 8.32 2ddiA17 ASN 49 H -0.66 0.50 -0.10 -0.55 8.53 7.73 2ddiA17 ASN 49 HA 0.05 0.15 0.68 -0.75 4.76 4.89 2ddiA17 ASN 49 HB2 -0.21 0.12 -0.29 -0.04 2.88 2.46 2ddiA17 ASN 49 HB3 -0.34 -0.01 0.02 -0.04 2.79 2.42 2ddiA17 ASN 49 HD21 -0.87 0.06 -0.04 -0.04 7.03 6.14 2ddiA17 ASN 49 HD22 -2.07 -0.06 -0.05 -0.04 7.74 5.52 2ddiA17 PHE 50 H 0.16 0.66 0.30 -0.55 8.34 8.90 2ddiA17 PHE 50 HA -0.30 0.19 0.84 -0.75 4.62 4.60 2ddiA17 PHE 50 HB2 0.21 0.06 -0.11 -0.04 3.15 3.26 2ddiA17 PHE 50 HB3 0.04 -0.19 -0.05 -0.04 3.06 2.82 2ddiA17 PHE 50 HD2 0.05 -0.00 -0.21 -0.04 7.28 7.08 2ddiA17 PHE 50 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.33 2ddiA17 PHE 50 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 2ddiA17 HIS 51 H 0.03 0.08 0.16 -0.55 8.41 8.14 2ddiA17 HIS 51 HA 0.15 0.22 0.40 -0.75 4.63 4.64 2ddiA17 HIS 51 HB2 0.06 -0.09 0.03 -0.04 3.26 3.23 2ddiA17 HIS 51 HB3 0.07 0.06 0.10 -0.04 3.20 3.39 2ddiA17 HIS 51 HD2 0.12 -0.08 0.08 -0.04 6.97 7.04 2ddiA17 HIS 51 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2ddiA17 SER 52 H 0.11 0.08 -0.04 -0.55 8.46 8.07 2ddiA17 SER 52 HA -0.54 0.25 0.55 -0.75 4.49 4.00 2ddiA17 SER 52 HB2 -0.28 -0.12 0.07 -0.04 3.95 3.57 2ddiA17 SER 52 HB3 -0.06 0.28 -0.16 -0.04 3.93 3.95 2ddiA17 ARG 53 H -1.26 0.23 0.08 -0.55 8.46 6.95 2ddiA17 ARG 53 HA -1.08 0.14 0.40 -0.75 4.34 3.04 2ddiA17 ARG 53 HB2 -1.78 0.08 0.07 -0.04 1.90 0.23 2ddiA17 ARG 53 HB3 -0.63 -0.05 0.11 -0.04 1.80 1.18 2ddiA17 ARG 53 HG2 -0.25 0.05 -0.03 -0.04 1.67 1.40 2ddiA17 ARG 53 HG3 -0.27 -0.01 -0.23 -0.04 1.67 1.12 2ddiA17 ARG 53 HD2 -0.12 -0.10 -0.02 -0.04 3.22 2.93 2ddiA17 ARG 53 HD3 0.08 0.09 -0.05 -0.04 3.22 3.30 2ddiA17 GLU 54 H -0.38 0.07 -0.12 -0.55 8.60 7.63 2ddiA17 GLU 54 HA -0.14 0.15 0.36 -0.75 4.29 3.90 2ddiA17 GLU 54 HB2 -0.13 0.11 0.09 -0.04 2.09 2.11 2ddiA17 GLU 54 HB3 -0.16 -0.08 0.08 -0.04 1.99 1.79 2ddiA17 GLU 54 HG2 -0.05 0.06 -0.13 -0.04 2.34 2.18 2ddiA17 GLU 54 HG3 -0.06 0.09 -0.01 -0.04 2.34 2.32 2ddiA17 SER 55 H -0.06 0.10 -0.14 -0.55 8.46 7.81 2ddiA17 SER 55 HA 0.00 0.12 0.10 -0.75 4.49 3.96 2ddiA17 SER 55 HB2 0.36 0.11 0.02 -0.04 3.95 4.41 2ddiA17 SER 55 HB3 0.21 0.08 0.07 -0.04 3.93 4.24 2ddiA17 CYS 56 H -0.17 0.27 -0.57 -0.55 8.50 7.48 2ddiA17 CYS 56 HA -1.71 0.07 0.55 -0.75 4.58 2.74 2ddiA17 CYS 56 HB2 0.07 0.06 -0.04 -0.04 2.97 3.02 2ddiA17 CYS 56 HB3 -0.07 0.17 0.02 -0.04 2.97 3.05 2ddiA17 GLU 57 H -0.17 0.56 0.00 -0.55 8.60 8.45 2ddiA17 GLU 57 HA -0.02 0.14 0.56 -0.75 4.29 4.21 2ddiA17 GLU 57 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 2ddiA17 GLU 57 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.95 2ddiA17 GLU 57 HG2 0.10 0.03 -0.04 -0.04 2.34 2.39 2ddiA17 GLU 57 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 2ddiA17 ASP 58 H -0.13 0.57 -0.15 -0.55 8.40 8.15 2ddiA17 ASP 58 HA -0.06 0.04 0.35 -0.75 4.63 4.20 2ddiA17 ASP 58 HB2 -0.05 -0.05 -0.03 -0.04 2.71 2.54 2ddiA17 ASP 58 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.61 2ddiA17 ALA 59 H -0.27 0.28 -0.41 -0.55 8.40 7.45 2ddiA17 ALA 59 HA -0.03 0.01 0.46 -0.75 4.34 4.02 2ddiA17 ALA 59 HB3 -0.24 -0.01 0.12 -0.04 1.41 1.24 2ddiA17 CYS 60 H -0.19 0.40 -0.23 -0.55 8.50 7.92 2ddiA17 CYS 60 HA -0.11 0.15 0.69 -0.75 4.58 4.56 2ddiA17 CYS 60 HB2 -0.58 -0.01 0.06 -0.04 2.97 2.40 2ddiA17 CYS 60 HB3 -0.72 -0.01 0.08 -0.04 2.97 2.28 2ddiA17 PRO 61 HA -0.00 0.06 0.35 -0.51 4.44 4.34 2ddiA17 PRO 61 HB2 -0.03 -0.08 0.16 -0.04 2.28 2.29 2ddiA17 PRO 61 HB3 -0.04 0.07 0.00 -0.04 2.02 2.01 2ddiA17 PRO 61 HG2 -0.04 -0.06 -0.03 -0.04 2.03 1.86 2ddiA17 PRO 61 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2ddiA17 PRO 61 HD2 -0.06 0.04 -0.10 -0.04 3.68 3.52 2ddiA17 PRO 61 HD3 -0.06 0.26 -0.49 -0.04 3.65 3.32 2ddiA17 VAL 62 H -0.01 0.54 -0.30 -0.55 8.24 7.92 2ddiA17 VAL 62 HA -0.05 0.11 0.80 -0.75 4.13 4.23 2ddiA17 VAL 62 HB -0.21 0.09 -0.14 -0.04 2.12 1.81 2ddiA17 VAL 62 HG13 -0.11 -0.00 0.03 -0.04 0.97 0.85 2ddiA17 VAL 62 HG23 -0.10 0.02 -0.32 -0.04 0.95 0.51 2ddiA17 VAL 63 H -0.06 0.08 0.12 -0.55 8.24 7.83 2ddiA17 VAL 63 HA 0.01 0.11 0.52 -0.75 4.13 4.02 2ddiA17 VAL 63 HB -0.05 0.00 0.04 -0.04 2.12 2.07 2ddiA17 VAL 63 HG13 0.00 0.04 0.03 -0.04 0.97 0.99 2ddiA17 VAL 63 HG23 -0.02 0.00 0.07 -0.04 0.95 0.96 2ddiA17 ASP 64 H 0.04 0.11 0.18 -0.55 8.40 8.18 2ddiA17 ASP 64 HA 0.02 0.11 0.30 -0.75 4.63 4.30 2ddiA17 ASP 64 HB2 0.19 0.09 0.23 -0.04 2.71 3.18 2ddiA17 ASP 64 HB3 0.16 0.02 0.15 -0.04 2.70 2.99 2ddiA17 HIS 65 H 0.01 0.13 0.16 -0.55 8.41 8.17 2ddiA17 HIS 65 HA 0.00 0.09 0.25 -0.75 4.63 4.22 2ddiA17 HIS 65 HB2 0.12 0.03 0.03 -0.04 3.26 3.40 2ddiA17 HIS 65 HB3 0.11 0.03 0.08 -0.04 3.20 3.38 2ddiA17 HIS 65 HD2 -0.24 0.02 -0.04 -0.04 6.97 6.66 2ddiA17 HIS 65 HE1 -0.46 0.04 -0.11 -0.04 7.75 7.18 2ddiA17 HIS 66 H 0.24 -0.02 -0.93 -0.55 8.41 7.15 2ddiA17 HIS 66 HA 0.09 0.05 0.22 -0.75 4.63 4.24 2ddiA17 HIS 66 HB2 0.07 -0.07 -0.03 -0.04 3.26 3.19 2ddiA17 HIS 66 HB3 0.03 0.02 -0.04 -0.04 3.20 3.16 2ddiA17 HIS 66 HD2 0.07 -0.04 -0.02 -0.04 6.97 6.93 2ddiA17 HIS 66 HE1 -0.06 0.00 0.02 -0.04 7.75 7.67 2ddiA17 HIS 67 H 0.20 0.40 -0.41 -0.55 8.41 8.06 2ddiA17 HIS 67 HA 0.09 0.03 0.58 -0.75 4.63 4.58 2ddiA17 HIS 67 HB2 0.04 -0.01 0.05 -0.04 3.26 3.30 2ddiA17 HIS 67 HB3 0.04 0.07 0.03 -0.04 3.20 3.29 2ddiA17 HIS 67 HD2 0.07 0.01 0.07 -0.04 6.97 7.07 2ddiA17 HIS 67 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 2ddiA17 HIS 68 H -1.37 0.08 0.15 -0.55 8.41 6.72 2ddiA17 HIS 68 HA -0.29 0.26 0.71 -0.75 4.63 4.56 2ddiA17 HIS 68 HB2 -0.15 0.00 -0.02 -0.04 3.26 3.05 2ddiA17 HIS 68 HB3 -0.06 -0.12 0.11 -0.04 3.20 3.08 2ddiA17 HIS 68 HD2 0.06 -0.07 -0.00 -0.04 6.97 6.92 2ddiA17 HIS 68 HE1 -0.01 0.07 -0.02 -0.04 7.75 7.74 2ddiA17 HIS 69 H -0.47 0.20 0.09 -0.55 8.41 7.68 2ddiA17 HIS 69 HA -0.03 0.13 0.45 -0.75 4.63 4.42 2ddiA17 HIS 69 HB2 -0.04 -0.01 -0.01 -0.04 3.26 3.16 2ddiA17 HIS 69 HB3 -0.03 0.03 0.11 -0.04 3.20 3.27 2ddiA17 HIS 69 HD2 -0.34 0.00 0.03 -0.04 6.97 6.62 2ddiA17 HIS 69 HE1 -0.07 0.26 -0.03 -0.04 7.75 7.87 2ddiA17 HIS 70 H 0.02 -0.11 -0.80 -0.55 8.41 6.97 2ddiA17 HIS 70 HA 0.10 0.18 0.27 -0.75 4.63 4.43 2ddiA17 HIS 70 HB2 0.06 0.05 -0.14 -0.04 3.26 3.19 2ddiA17 HIS 70 HB3 0.06 -0.01 -0.02 -0.04 3.20 3.18 2ddiA17 HIS 70 HD2 0.04 -0.00 -0.01 -0.04 6.97 6.96 2ddiA17 HIS 70 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76