============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 20 0.840 13.103 8.912 0.591 -99.200 -91.000 TRP 36 1.040 4.232 -3.226 -0.993 -99.200 -91.000 TRP6 36 1.020 1.980 -2.779 -1.535 -99.200 -91.000 TYR 37 0.840 8.993 2.775 -3.724 -99.200 -91.000 HIS 46 0.900 14.682 2.034 -2.916 -99.200 -91.000 TRP 47 1.040 14.704 5.118 -11.048 -99.200 -91.000 TRP6 47 1.020 13.089 3.507 -11.649 -99.200 -91.000 HIS 50 0.900 11.899 -0.446 -7.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2danA8 GLY 1 HA2 -0.00 -0.04 0.16 -0.51 4.01 3.62 2danA8 GLY 1 HA3 -0.00 0.01 0.23 -0.51 4.01 3.73 2danA8 SER 2 H -0.00 0.19 0.02 -0.55 8.46 8.13 2danA8 SER 2 HA -0.00 0.22 0.81 -0.75 4.49 4.76 2danA8 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2danA8 SER 2 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.08 2danA8 SER 3 H -0.00 0.19 -0.45 -0.55 8.46 7.65 2danA8 SER 3 HA -0.00 0.14 0.86 -0.75 4.49 4.73 2danA8 SER 3 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2danA8 SER 3 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2danA8 GLY 4 H -0.00 0.27 0.14 -0.55 8.43 8.29 2danA8 GLY 4 HA2 -0.00 0.02 0.45 -0.51 4.01 3.97 2danA8 GLY 4 HA3 -0.00 0.09 0.28 -0.51 4.01 3.87 2danA8 SER 5 H -0.00 0.22 0.18 -0.55 8.46 8.31 2danA8 SER 5 HA -0.00 0.19 0.81 -0.75 4.49 4.74 2danA8 SER 5 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 2danA8 SER 5 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2danA8 SER 6 H -0.00 0.21 0.19 -0.55 8.46 8.32 2danA8 SER 6 HA -0.00 0.19 0.94 -0.75 4.49 4.86 2danA8 SER 6 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2danA8 SER 6 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2danA8 GLY 7 H -0.00 0.20 -0.00 -0.55 8.43 8.08 2danA8 GLY 7 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2danA8 GLY 7 HA3 -0.00 0.12 0.51 -0.51 4.01 4.14 2danA8 LEU 8 H -0.00 0.13 0.01 -0.55 8.37 7.96 2danA8 LEU 8 HA -0.00 0.04 0.37 -0.75 4.35 4.00 2danA8 LEU 8 HB2 -0.00 -0.01 0.19 -0.04 1.64 1.77 2danA8 LEU 8 HB3 -0.00 0.03 0.05 -0.04 1.64 1.67 2danA8 LEU 8 HG -0.00 0.02 0.02 -0.04 1.64 1.64 2danA8 LEU 8 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 2danA8 LEU 8 HD23 -0.00 0.01 0.00 -0.04 0.89 0.86 2danA8 GLU 9 H -0.00 0.22 0.28 -0.55 8.60 8.55 2danA8 GLU 9 HA -0.00 0.11 0.85 -0.75 4.29 4.49 2danA8 GLU 9 HB2 -0.00 0.00 -0.17 -0.04 2.09 1.88 2danA8 GLU 9 HB3 -0.00 0.03 0.17 -0.04 1.99 2.15 2danA8 GLU 9 HG2 -0.00 -0.03 -0.35 -0.04 2.34 1.92 2danA8 GLU 9 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.25 2danA8 ALA 10 H -0.01 0.19 0.04 -0.55 8.40 8.08 2danA8 ALA 10 HA -0.01 0.13 0.77 -0.75 4.34 4.49 2danA8 ALA 10 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2danA8 VAL 11 H -0.01 0.28 0.13 -0.55 8.24 8.10 2danA8 VAL 11 HA -0.01 0.16 0.97 -0.75 4.13 4.50 2danA8 VAL 11 HB -0.01 -0.00 -0.10 -0.04 2.12 1.97 2danA8 VAL 11 HG13 -0.01 0.00 0.08 -0.04 0.97 1.01 2danA8 VAL 11 HG23 -0.01 0.00 -0.16 -0.04 0.95 0.74 2danA8 ALA 12 H -0.01 0.19 0.14 -0.55 8.40 8.16 2danA8 ALA 12 HA -0.01 0.18 0.93 -0.75 4.34 4.68 2danA8 ALA 12 HB3 -0.02 0.01 0.03 -0.04 1.41 1.40 2danA8 PRO 13 HA -0.02 0.08 0.39 -0.51 4.44 4.38 2danA8 PRO 13 HB2 -0.03 0.03 0.18 -0.04 2.28 2.41 2danA8 PRO 13 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2danA8 PRO 13 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.95 2danA8 PRO 13 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2danA8 PRO 13 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 2danA8 PRO 13 HD3 -0.02 0.17 0.21 -0.04 3.65 3.97 2danA8 GLU 14 H -0.05 0.20 0.20 -0.55 8.60 8.41 2danA8 GLU 14 HA -0.07 0.17 0.73 -0.75 4.29 4.37 2danA8 GLU 14 HB2 -0.08 -0.01 0.01 -0.04 2.09 1.97 2danA8 GLU 14 HB3 -0.05 0.11 -0.06 -0.04 1.99 1.95 2danA8 GLU 14 HG2 -0.04 -0.11 0.01 -0.04 2.34 2.16 2danA8 GLU 14 HG3 -0.06 0.00 -0.09 -0.04 2.34 2.15 2danA8 ARG 15 H -0.13 0.26 0.17 -0.55 8.46 8.21 2danA8 ARG 15 HA -0.27 0.12 0.61 -0.75 4.34 4.06 2danA8 ARG 15 HB2 -0.20 0.05 -0.00 -0.04 1.90 1.72 2danA8 ARG 15 HB3 -0.15 0.06 0.06 -0.04 1.80 1.74 2danA8 ARG 15 HG2 -0.09 -0.01 -0.13 -0.04 1.67 1.41 2danA8 ARG 15 HG3 -0.10 -0.15 -0.44 -0.04 1.67 0.94 2danA8 ARG 15 HD2 -0.12 -0.02 0.11 -0.04 3.22 3.14 2danA8 ARG 15 HD3 -0.12 0.05 -0.05 -0.04 3.22 3.07 2danA8 PRO 16 HA -0.56 0.12 0.36 -0.51 4.44 3.85 2danA8 PRO 16 HB2 -1.44 -0.14 0.02 -0.04 2.28 0.69 2danA8 PRO 16 HB3 -2.76 0.08 0.01 -0.04 2.02 -0.69 2danA8 PRO 16 HG2 -0.81 -0.02 -0.23 -0.04 2.03 0.93 2danA8 PRO 16 HG3 -3.23 0.04 -0.19 -0.04 2.03 -1.39 2danA8 PRO 16 HD2 -0.50 0.26 0.21 -0.04 3.68 3.61 2danA8 PRO 16 HD3 -0.81 0.13 0.10 -0.04 3.65 3.03 2danA8 ARG 17 H -0.31 0.21 0.10 -0.55 8.46 7.91 2danA8 ARG 17 HA -0.11 0.20 0.58 -0.75 4.34 4.25 2danA8 ARG 17 HB2 -0.11 0.06 -0.29 -0.04 1.90 1.51 2danA8 ARG 17 HB3 -0.07 0.03 -0.06 -0.04 1.80 1.66 2danA8 ARG 17 HG2 -0.06 0.03 -0.07 -0.04 1.67 1.53 2danA8 ARG 17 HG3 -0.05 -0.29 -0.28 -0.04 1.67 1.01 2danA8 ARG 17 HD2 -0.06 -0.24 -0.64 -0.04 3.22 2.24 2danA8 ARG 17 HD3 -0.09 0.12 -0.13 -0.04 3.22 3.09 2danA8 CYS 18 H -0.02 0.63 0.14 -0.55 8.50 8.70 2danA8 CYS 18 HA -0.07 0.15 0.20 -0.75 4.58 4.11 2danA8 CYS 18 HB2 0.06 0.23 0.19 -0.04 2.97 3.41 2danA8 CYS 18 HB3 0.05 -0.32 0.22 -0.04 2.97 2.88 2danA8 ALA 19 H -0.36 0.15 0.32 -0.55 8.40 7.97 2danA8 ALA 19 HA -0.24 0.31 0.86 -0.75 4.34 4.51 2danA8 ALA 19 HB3 -0.65 0.03 0.16 -0.04 1.41 0.90 2danA8 TYR 20 H 0.13 -0.30 0.00 -0.55 8.29 7.57 2danA8 TYR 20 HA 0.03 0.36 0.95 -0.75 4.56 5.14 2danA8 TYR 20 HB2 0.24 0.10 0.03 -0.04 3.06 3.38 2danA8 TYR 20 HB3 0.17 -0.22 0.14 -0.04 2.98 3.02 2danA8 TYR 20 HD2 0.12 -0.04 -0.20 -0.04 7.15 6.99 2danA8 TYR 20 HE2 0.06 0.05 -0.05 -0.04 6.85 6.87 2danA8 CYS 21 H 0.20 -0.28 0.13 -0.55 8.50 8.00 2danA8 CYS 21 HA -0.02 0.36 0.87 -0.75 4.58 5.05 2danA8 CYS 21 HB2 0.11 0.14 0.08 -0.04 2.97 3.25 2danA8 CYS 21 HB3 0.35 0.00 -0.04 -0.04 2.97 3.24 2danA8 SER 22 H 0.02 -0.28 -0.14 -0.55 8.46 7.52 2danA8 SER 22 HA -0.04 0.32 0.28 -0.75 4.49 4.29 2danA8 SER 22 HB2 -0.03 0.23 0.07 -0.04 3.95 4.19 2danA8 SER 22 HB3 -0.04 0.02 0.14 -0.04 3.93 4.02 2danA8 ALA 23 H 0.03 -0.23 -0.07 -0.55 8.40 7.58 2danA8 ALA 23 HA -0.01 0.35 0.82 -0.75 4.34 4.75 2danA8 ALA 23 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 2danA8 GLU 24 H -0.02 0.17 0.11 -0.55 8.60 8.31 2danA8 GLU 24 HA -0.09 0.26 0.36 -0.75 4.29 4.06 2danA8 GLU 24 HB2 -0.03 -0.07 0.17 -0.04 2.09 2.12 2danA8 GLU 24 HB3 -0.05 0.07 -0.03 -0.04 1.99 1.94 2danA8 GLU 24 HG2 -0.08 0.09 -0.00 -0.04 2.34 2.31 2danA8 GLU 24 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.29 2danA8 ALA 25 H -0.13 0.28 -0.16 -0.55 8.40 7.84 2danA8 ALA 25 HA 0.08 0.03 0.46 -0.75 4.34 4.16 2danA8 ALA 25 HB3 0.16 -0.05 -0.36 -0.04 1.41 1.11 2danA8 SER 26 H 0.19 0.06 0.11 -0.55 8.46 8.27 2danA8 SER 26 HA 0.07 0.25 0.88 -0.75 4.49 4.94 2danA8 SER 26 HB2 0.09 -0.00 0.08 -0.04 3.95 4.07 2danA8 SER 26 HB3 0.10 0.01 -0.02 -0.04 3.93 3.98 2danA8 LYS 27 H 0.27 0.03 0.19 -0.55 8.42 8.36 2danA8 LYS 27 HA 0.20 0.24 0.97 -0.75 4.32 4.98 2danA8 LYS 27 HB2 0.12 -0.03 0.07 -0.04 1.87 1.98 2danA8 LYS 27 HB3 0.07 0.08 0.04 -0.04 1.79 1.94 2danA8 LYS 27 HG2 0.11 -0.09 -0.20 -0.04 1.46 1.25 2danA8 LYS 27 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.45 2danA8 LYS 27 HD2 0.10 0.08 0.05 -0.04 1.69 1.88 2danA8 LYS 27 HD3 0.08 0.02 -0.08 -0.04 1.68 1.66 2danA8 LYS 27 HE2 0.04 0.03 0.01 -0.04 2.99 3.02 2danA8 LYS 27 HE3 0.04 -0.04 -0.00 -0.04 2.99 2.95 2danA8 ARG 28 H -0.16 0.19 0.12 -0.55 8.46 8.06 2danA8 ARG 28 HA -0.33 0.13 0.90 -0.75 4.34 4.28 2danA8 ARG 28 HB2 -0.58 0.02 0.05 -0.04 1.90 1.35 2danA8 ARG 28 HB3 -0.54 -0.12 0.05 -0.04 1.80 1.16 2danA8 ARG 28 HG2 -2.62 0.02 -0.19 -0.04 1.67 -1.16 2danA8 ARG 28 HG3 -3.67 -0.04 -0.17 -0.04 1.67 -2.25 2danA8 ARG 28 HD2 -0.91 -0.06 -0.37 -0.04 3.22 1.84 2danA8 ARG 28 HD3 -1.36 -0.03 -0.18 -0.04 3.22 1.61 2danA8 CYS 29 H -0.09 0.43 0.18 -0.55 8.50 8.46 2danA8 CYS 29 HA 0.08 0.09 0.42 -0.75 4.58 4.41 2danA8 CYS 29 HB2 0.24 0.12 0.14 -0.04 2.97 3.42 2danA8 CYS 29 HB3 0.17 -0.29 0.29 -0.04 2.97 3.10 2danA8 SER 30 H 0.02 0.19 0.23 -0.55 8.46 8.35 2danA8 SER 30 HA -0.01 0.17 0.42 -0.75 4.49 4.32 2danA8 SER 30 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.97 2danA8 SER 30 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 2danA8 ARG 31 H 0.08 -0.22 -0.74 -0.55 8.46 7.03 2danA8 ARG 31 HA 0.05 0.28 0.77 -0.75 4.34 4.68 2danA8 ARG 31 HB2 0.22 -0.15 0.07 -0.04 1.90 1.99 2danA8 ARG 31 HB3 0.15 0.09 0.00 -0.04 1.80 2.00 2danA8 ARG 31 HG2 0.04 0.11 -0.05 -0.04 1.67 1.73 2danA8 ARG 31 HG3 0.05 -0.13 -0.11 -0.04 1.67 1.44 2danA8 ARG 31 HD2 0.26 -0.06 -0.01 -0.04 3.22 3.37 2danA8 ARG 31 HD3 0.41 0.05 -0.02 -0.04 3.22 3.61 2danA8 CYS 32 H 0.11 -0.21 0.06 -0.55 8.50 7.91 2danA8 CYS 32 HA 0.02 0.39 0.84 -0.75 4.58 5.08 2danA8 CYS 32 HB2 0.03 0.16 0.07 -0.04 2.97 3.19 2danA8 CYS 32 HB3 0.03 -0.14 0.01 -0.04 2.97 2.83 2danA8 GLN 33 H 0.03 0.00 0.22 -0.55 8.47 8.17 2danA8 GLN 33 HA -0.14 -0.03 0.32 -0.75 4.36 3.76 2danA8 GLN 33 HB2 -0.06 0.21 0.05 -0.04 2.15 2.31 2danA8 GLN 33 HB3 -0.12 -0.06 0.12 -0.04 2.02 1.92 2danA8 GLN 33 HG2 -0.04 -0.02 -0.12 -0.04 2.40 2.18 2danA8 GLN 33 HG3 -0.04 0.14 -0.09 -0.04 2.39 2.36 2danA8 GLN 33 HE21 -0.00 0.05 -0.19 -0.04 6.97 6.79 2danA8 GLN 33 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.45 2danA8 ASN 34 H 0.02 -0.13 -0.30 -0.55 8.53 7.57 2danA8 ASN 34 HA -0.07 0.28 0.85 -0.75 4.76 5.07 2danA8 ASN 34 HB2 0.05 -0.11 -0.05 -0.04 2.88 2.72 2danA8 ASN 34 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 2danA8 ASN 34 HD21 -0.01 0.34 -0.27 -0.04 7.03 7.06 2danA8 ASN 34 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2danA8 GLU 35 H -0.11 -0.09 0.05 -0.55 8.60 7.90 2danA8 GLU 35 HA -0.10 0.32 0.88 -0.75 4.29 4.63 2danA8 GLU 35 HB2 0.04 0.08 -0.11 -0.04 2.09 2.06 2danA8 GLU 35 HB3 -0.05 -0.15 0.01 -0.04 1.99 1.76 2danA8 GLU 35 HG2 -0.35 -0.00 0.02 -0.04 2.34 1.97 2danA8 GLU 35 HG3 -0.84 0.09 0.06 -0.04 2.34 1.60 2danA8 TRP 36 H -0.18 0.26 0.17 -0.55 7.97 7.68 2danA8 TRP 36 HA -0.04 0.22 0.91 -0.75 4.62 4.96 2danA8 TRP 36 HB2 -0.17 0.28 0.06 -0.04 3.23 3.36 2danA8 TRP 36 HB3 -0.09 -0.11 -0.22 -0.04 3.23 2.76 2danA8 TRP 36 HD1 -0.06 0.05 -0.11 -0.04 7.22 7.06 2danA8 TRP 36 HE1 -0.01 0.08 -0.13 -0.04 10.20 10.09 2danA8 TRP 36 HE3 0.00 -0.10 -0.54 -0.04 7.59 6.91 2danA8 TRP 36 HZ2 0.00 0.04 -0.10 -0.04 7.44 7.35 2danA8 TRP 36 HZ3 0.01 0.26 -0.62 -0.04 7.13 6.74 2danA8 TRP 36 HH2 0.01 0.05 -0.09 -0.04 7.19 7.12 2danA8 TYR 37 H 0.35 0.54 0.11 -0.55 8.29 8.74 2danA8 TYR 37 HA 0.11 -0.17 0.73 -0.75 4.56 4.47 2danA8 TYR 37 HB2 0.06 0.12 -0.05 -0.04 3.06 3.15 2danA8 TYR 37 HB3 0.06 0.01 0.05 -0.04 2.98 3.05 2danA8 TYR 37 HD2 0.03 -0.11 -0.27 -0.04 7.15 6.76 2danA8 TYR 37 HE2 -0.10 -0.01 -0.15 -0.04 6.85 6.56 2danA8 CYS 38 H 0.15 0.01 0.13 -0.55 8.50 8.25 2danA8 CYS 38 HA 0.11 0.08 0.47 -0.75 4.58 4.48 2danA8 CYS 38 HB2 0.06 0.19 0.00 -0.04 2.97 3.18 2danA8 CYS 38 HB3 0.07 -0.04 -0.13 -0.04 2.97 2.83 2danA8 CYS 39 H 0.13 -0.04 -0.13 -0.55 8.50 7.91 2danA8 CYS 39 HA 0.05 0.32 0.78 -0.75 4.58 4.98 2danA8 CYS 39 HB2 0.02 -0.10 -0.00 -0.04 2.97 2.85 2danA8 CYS 39 HB3 0.00 -0.09 0.08 -0.04 2.97 2.92 2danA8 ARG 40 H -0.00 0.27 0.13 -0.55 8.46 8.30 2danA8 ARG 40 HA -0.05 0.12 0.37 -0.75 4.34 4.01 2danA8 ARG 40 HB2 -0.03 0.09 0.11 -0.04 1.90 2.02 2danA8 ARG 40 HB3 -0.04 -0.02 0.12 -0.04 1.80 1.82 2danA8 ARG 40 HG2 -0.07 0.07 -0.06 -0.04 1.67 1.57 2danA8 ARG 40 HG3 -0.10 -0.03 -0.24 -0.04 1.67 1.26 2danA8 ARG 40 HD2 -0.09 -0.05 -0.01 -0.04 3.22 3.02 2danA8 ARG 40 HD3 -0.05 0.03 0.00 -0.04 3.22 3.16 2danA8 GLU 41 H -0.06 0.12 -0.10 -0.55 8.60 8.01 2danA8 GLU 41 HA -0.11 0.15 0.33 -0.75 4.29 3.91 2danA8 GLU 41 HB2 -0.07 0.03 0.10 -0.04 2.09 2.11 2danA8 GLU 41 HB3 -0.13 -0.03 0.00 -0.04 1.99 1.79 2danA8 GLU 41 HG2 -0.13 0.00 -0.04 -0.04 2.34 2.13 2danA8 GLU 41 HG3 -0.08 0.05 0.03 -0.04 2.34 2.30 2danA8 CYS 42 H -0.10 0.09 -0.30 -0.55 8.50 7.64 2danA8 CYS 42 HA -0.48 0.10 0.42 -0.75 4.58 3.87 2danA8 CYS 42 HB2 0.12 0.09 0.16 -0.04 2.97 3.30 2danA8 CYS 42 HB3 0.35 -0.09 0.06 -0.04 2.97 3.25 2danA8 GLN 43 H -0.17 0.39 -0.17 -0.55 8.47 7.96 2danA8 GLN 43 HA -2.00 -0.01 0.32 -0.75 4.36 1.91 2danA8 GLN 43 HB2 -0.62 -0.03 0.04 -0.04 2.15 1.50 2danA8 GLN 43 HB3 -0.30 0.19 0.08 -0.04 2.02 1.94 2danA8 GLN 43 HG2 -0.25 0.05 0.01 -0.04 2.40 2.17 2danA8 GLN 43 HG3 -0.74 -0.06 0.01 -0.04 2.39 1.55 2danA8 GLN 43 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 2danA8 GLN 43 HE22 -0.08 0.04 -0.09 -0.04 7.69 7.51 2danA8 VAL 44 H -0.16 0.29 -0.81 -0.55 8.24 7.01 2danA8 VAL 44 HA -0.07 0.12 0.81 -0.75 4.13 4.24 2danA8 VAL 44 HB -0.11 0.11 0.14 -0.04 2.12 2.22 2danA8 VAL 44 HG13 -0.13 -0.01 0.01 -0.04 0.97 0.79 2danA8 VAL 44 HG23 -0.17 -0.03 -0.15 -0.04 0.95 0.57 2danA8 LYS 45 H -0.08 0.47 0.23 -0.55 8.42 8.50 2danA8 LYS 45 HA 0.09 0.10 0.52 -0.75 4.32 4.28 2danA8 LYS 45 HB2 -0.31 -0.07 0.21 -0.04 1.87 1.65 2danA8 LYS 45 HB3 0.24 0.04 0.05 -0.04 1.79 2.07 2danA8 LYS 45 HG2 -0.07 0.03 0.02 -0.04 1.46 1.40 2danA8 LYS 45 HG3 -0.25 0.17 -0.06 -0.04 1.46 1.28 2danA8 LYS 45 HD2 -1.35 -0.09 -0.08 -0.04 1.69 0.13 2danA8 LYS 45 HD3 -0.09 0.06 -0.02 -0.04 1.68 1.59 2danA8 LYS 45 HE2 -0.11 0.04 -0.04 -0.04 2.99 2.83 2danA8 LYS 45 HE3 -0.24 -0.13 -0.11 -0.04 2.99 2.47 2danA8 HIS 46 H 0.31 0.59 0.06 -0.55 8.41 8.83 2danA8 HIS 46 HA 0.25 0.15 0.49 -0.75 4.63 4.76 2danA8 HIS 46 HB2 0.41 -0.00 -0.01 -0.04 3.26 3.62 2danA8 HIS 46 HB3 0.42 -0.00 -0.04 -0.04 3.20 3.53 2danA8 HIS 46 HD2 0.12 0.03 0.12 -0.04 6.97 7.20 2danA8 HIS 46 HE1 0.15 0.04 -0.03 -0.04 7.75 7.87 2danA8 TRP 47 H 0.32 0.17 -0.94 -0.55 7.97 6.96 2danA8 TRP 47 HA 0.05 -0.09 0.36 -0.75 4.62 4.19 2danA8 TRP 47 HB2 -0.02 0.08 0.20 -0.04 3.23 3.45 2danA8 TRP 47 HB3 -0.01 0.12 0.12 -0.04 3.23 3.42 2danA8 TRP 47 HD1 -0.02 0.03 -0.10 -0.04 7.22 7.10 2danA8 TRP 47 HE1 -0.03 0.05 -0.05 -0.04 10.20 10.13 2danA8 TRP 47 HE3 0.09 0.09 0.09 -0.04 7.59 7.82 2danA8 TRP 47 HZ2 -0.04 0.08 -0.03 -0.04 7.44 7.41 2danA8 TRP 47 HZ3 0.06 -0.11 -0.01 -0.04 7.13 7.02 2danA8 TRP 47 HH2 -0.04 0.02 -0.04 -0.04 7.19 7.09 2danA8 GLU 48 H 0.20 0.29 -0.24 -0.55 8.60 8.31 2danA8 GLU 48 HA -0.05 0.03 0.30 -0.75 4.29 3.81 2danA8 GLU 48 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 2danA8 GLU 48 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 2danA8 GLU 48 HG2 -0.01 0.02 -0.11 -0.04 2.34 2.20 2danA8 GLU 48 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2danA8 LYS 49 H -0.23 0.40 -0.55 -0.55 8.42 7.49 2danA8 LYS 49 HA -0.16 0.15 0.83 -0.75 4.32 4.39 2danA8 LYS 49 HB2 -0.71 0.02 0.13 -0.04 1.87 1.26 2danA8 LYS 49 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2danA8 LYS 49 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 2danA8 LYS 49 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2danA8 LYS 49 HD2 0.15 -0.02 0.02 -0.04 1.69 1.80 2danA8 LYS 49 HD3 0.27 0.01 0.04 -0.04 1.68 1.97 2danA8 LYS 49 HE2 0.08 -0.00 0.01 -0.04 2.99 3.04 2danA8 LYS 49 HE3 0.04 0.02 0.01 -0.04 2.99 3.01 2danA8 HIS 50 H -0.54 0.62 0.17 -0.55 8.41 8.12 2danA8 HIS 50 HA -0.13 0.05 0.45 -0.75 4.63 4.24 2danA8 HIS 50 HB2 0.17 -0.00 -0.02 -0.04 3.26 3.37 2danA8 HIS 50 HB3 -0.08 -0.05 0.07 -0.04 3.20 3.10 2danA8 HIS 50 HD2 0.39 0.06 -0.03 -0.04 6.97 7.34 2danA8 HIS 50 HE1 0.09 0.03 -0.14 -0.04 7.75 7.69 2danA8 GLY 51 H -0.97 0.43 0.14 -0.55 8.43 7.49 2danA8 GLY 51 HA2 -1.66 -0.08 0.28 -0.51 4.01 2.03 2danA8 GLY 51 HA3 -1.73 0.07 0.19 -0.51 4.01 2.03 2danA8 LYS 52 H -0.44 0.17 -1.08 -0.55 8.42 6.51 2danA8 LYS 52 HA -0.22 -0.00 0.36 -0.75 4.32 3.70 2danA8 LYS 52 HB2 -0.16 0.21 0.19 -0.04 1.87 2.06 2danA8 LYS 52 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.60 2danA8 LYS 52 HG2 -0.16 -0.08 0.05 -0.04 1.46 1.23 2danA8 LYS 52 HG3 -0.21 0.12 0.10 -0.04 1.46 1.43 2danA8 LYS 52 HD2 -0.08 -0.02 0.10 -0.04 1.69 1.66 2danA8 LYS 52 HD3 -0.08 -0.07 0.06 -0.04 1.68 1.55 2danA8 LYS 52 HE2 -0.10 0.25 0.20 -0.04 2.99 3.30 2danA8 LYS 52 HE3 -0.05 -0.09 0.06 -0.04 2.99 2.87 2danA8 THR 53 H -0.25 0.43 0.09 -0.55 8.28 8.00 2danA8 THR 53 HA -0.12 0.18 0.79 -0.75 4.39 4.49 2danA8 THR 53 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 2danA8 THR 53 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.08 2danA8 CYS 54 H -0.49 0.39 -0.28 -0.55 8.50 7.57 2danA8 CYS 54 HA -0.38 -0.14 0.24 -0.75 4.58 3.54 2danA8 CYS 54 HB2 -1.00 -0.07 -0.34 -0.04 2.97 1.52 2danA8 CYS 54 HB3 -0.49 0.20 -0.08 -0.04 2.97 2.56 2danA8 SER 55 H -0.03 -0.10 -0.02 -0.55 8.46 7.77 2danA8 SER 55 HA 0.01 0.04 0.17 -0.75 4.49 3.96 2danA8 SER 55 HB2 -0.01 0.09 -0.43 -0.04 3.95 3.56 2danA8 SER 55 HB3 0.00 0.05 0.19 -0.04 3.93 4.13 2danA8 GLY 56 H -0.03 -0.15 -0.32 -0.55 8.43 7.38 2danA8 GLY 56 HA2 -0.03 0.12 0.30 -0.51 4.01 3.89 2danA8 GLY 56 HA3 -0.02 -0.03 0.35 -0.51 4.01 3.80 2danA8 PRO 57 HA -0.00 0.09 0.46 -0.51 4.44 4.47 2danA8 PRO 57 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2danA8 PRO 57 HB3 -0.00 0.01 0.09 -0.04 2.02 2.08 2danA8 PRO 57 HG2 0.00 0.04 0.13 -0.04 2.03 2.17 2danA8 PRO 57 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 2danA8 PRO 57 HD2 -0.00 0.00 0.17 -0.04 3.68 3.81 2danA8 PRO 57 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 2danA8 SER 58 H -0.00 0.30 0.23 -0.55 8.46 8.44 2danA8 SER 58 HA 0.00 0.18 0.83 -0.75 4.49 4.75 2danA8 SER 58 HB2 0.00 0.15 -0.19 -0.04 3.95 3.87 2danA8 SER 58 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2danA8 SER 59 H 0.00 0.14 0.11 -0.55 8.46 8.17 2danA8 SER 59 HA 0.00 0.04 0.33 -0.75 4.49 4.11 2danA8 SER 59 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2danA8 SER 59 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2danA8 GLY 60 H 0.00 -0.03 -0.56 -0.55 8.43 7.29 2danA8 GLY 60 HA2 -0.00 0.07 0.26 -0.51 4.01 3.83 2danA8 GLY 60 HA3 -0.00 0.01 0.14 -0.51 4.01 3.64