============================================================================= 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 -15.210 0.448 -5.195 -99.200 -91.000 TRP 36 1.040 -6.462 -11.112 0.070 -99.200 -91.000 TRP6 36 1.020 -6.066 -13.035 -1.238 -99.200 -91.000 TYR 37 0.840 -7.085 -3.967 -3.528 -99.200 -91.000 HIS 46 0.900 -10.330 -0.146 -0.439 -99.200 -91.000 TRP 47 1.040 -3.012 4.173 -4.629 -99.200 -91.000 TRP6 47 1.020 -1.059 3.123 -3.822 -99.200 -91.000 HIS 50 0.900 -3.904 -1.222 0.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8qA19 GLY 1 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.60 2d8qA19 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.67 2d8qA19 SER 2 H -0.00 0.27 0.12 -0.55 8.46 8.30 2d8qA19 SER 2 HA -0.00 0.14 0.83 -0.75 4.49 4.70 2d8qA19 SER 2 HB2 -0.00 0.03 -0.18 -0.04 3.95 3.76 2d8qA19 SER 2 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2d8qA19 SER 3 H -0.00 0.27 0.14 -0.55 8.46 8.32 2d8qA19 SER 3 HA -0.00 0.01 0.43 -0.75 4.49 4.17 2d8qA19 SER 3 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.85 2d8qA19 SER 3 HB3 -0.00 0.17 -0.24 -0.04 3.93 3.82 2d8qA19 GLY 4 H -0.00 0.11 0.03 -0.55 8.43 8.02 2d8qA19 GLY 4 HA2 -0.00 0.13 0.53 -0.51 4.01 4.16 2d8qA19 GLY 4 HA3 -0.00 -0.05 0.39 -0.51 4.01 3.84 2d8qA19 SER 5 H -0.00 0.09 0.08 -0.55 8.46 8.08 2d8qA19 SER 5 HA -0.00 0.02 0.41 -0.75 4.49 4.16 2d8qA19 SER 5 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2d8qA19 SER 5 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2d8qA19 SER 6 H -0.00 0.14 0.24 -0.55 8.46 8.29 2d8qA19 SER 6 HA -0.00 0.09 0.27 -0.75 4.49 4.10 2d8qA19 SER 6 HB2 -0.00 -0.12 0.12 -0.04 3.95 3.91 2d8qA19 SER 6 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.90 2d8qA19 GLY 7 H -0.00 -0.05 -0.27 -0.55 8.43 7.56 2d8qA19 GLY 7 HA2 -0.00 -0.06 0.27 -0.51 4.01 3.71 2d8qA19 GLY 7 HA3 -0.00 0.30 0.93 -0.51 4.01 4.73 2d8qA19 LEU 8 H -0.00 0.12 0.04 -0.55 8.37 7.98 2d8qA19 LEU 8 HA -0.00 0.24 0.70 -0.75 4.35 4.52 2d8qA19 LEU 8 HB2 -0.00 -0.04 0.14 -0.04 1.64 1.69 2d8qA19 LEU 8 HB3 -0.00 0.03 0.23 -0.04 1.64 1.86 2d8qA19 LEU 8 HG -0.00 0.01 0.02 -0.04 1.64 1.63 2d8qA19 LEU 8 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2d8qA19 LEU 8 HD23 -0.00 -0.05 -0.13 -0.04 0.89 0.66 2d8qA19 GLU 9 H -0.00 0.25 -0.62 -0.55 8.60 7.68 2d8qA19 GLU 9 HA -0.01 0.17 0.91 -0.75 4.29 4.61 2d8qA19 GLU 9 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.03 2d8qA19 GLU 9 HB3 -0.01 0.04 -0.09 -0.04 1.99 1.89 2d8qA19 GLU 9 HG2 -0.00 -0.09 -0.23 -0.04 2.34 1.97 2d8qA19 GLU 9 HG3 -0.01 0.01 -0.06 -0.04 2.34 2.25 2d8qA19 ALA 10 H -0.01 0.23 0.15 -0.55 8.40 8.23 2d8qA19 ALA 10 HA -0.01 0.17 0.77 -0.75 4.34 4.52 2d8qA19 ALA 10 HB3 -0.01 0.01 -0.10 -0.04 1.41 1.26 2d8qA19 VAL 11 H -0.01 0.26 0.07 -0.55 8.24 8.01 2d8qA19 VAL 11 HA -0.01 0.08 0.80 -0.75 4.13 4.24 2d8qA19 VAL 11 HB -0.01 0.00 0.03 -0.04 2.12 2.09 2d8qA19 VAL 11 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 2d8qA19 VAL 11 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.63 2d8qA19 ALA 12 H -0.02 0.09 0.08 -0.55 8.40 8.00 2d8qA19 ALA 12 HA -0.02 0.05 0.32 -0.75 4.34 3.94 2d8qA19 ALA 12 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2d8qA19 PRO 13 HA -0.03 0.06 0.49 -0.51 4.44 4.45 2d8qA19 PRO 13 HB2 -0.03 0.07 -0.04 -0.04 2.28 2.24 2d8qA19 PRO 13 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2d8qA19 PRO 13 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 2d8qA19 PRO 13 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 2d8qA19 PRO 13 HD2 -0.02 0.04 0.19 -0.04 3.68 3.84 2d8qA19 PRO 13 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 2d8qA19 GLU 14 H -0.04 0.14 0.18 -0.55 8.60 8.33 2d8qA19 GLU 14 HA -0.07 -0.01 0.31 -0.75 4.29 3.77 2d8qA19 GLU 14 HB2 -0.05 0.00 0.16 -0.04 2.09 2.17 2d8qA19 GLU 14 HB3 -0.06 -0.02 0.14 -0.04 1.99 2.01 2d8qA19 GLU 14 HG2 -0.09 -0.00 -0.12 -0.04 2.34 2.08 2d8qA19 GLU 14 HG3 -0.07 0.02 0.01 -0.04 2.34 2.25 2d8qA19 ARG 15 H -0.10 0.06 0.20 -0.55 8.46 8.07 2d8qA19 ARG 15 HA -0.16 0.18 0.91 -0.75 4.34 4.52 2d8qA19 ARG 15 HB2 -0.13 -0.03 0.10 -0.04 1.90 1.80 2d8qA19 ARG 15 HB3 -0.08 0.12 0.06 -0.04 1.80 1.85 2d8qA19 ARG 15 HG2 -0.09 -0.05 0.06 -0.04 1.67 1.54 2d8qA19 ARG 15 HG3 -0.11 0.01 -0.21 -0.04 1.67 1.32 2d8qA19 ARG 15 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.11 2d8qA19 ARG 15 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.14 2d8qA19 PRO 16 HA -0.72 0.10 0.43 -0.51 4.44 3.74 2d8qA19 PRO 16 HB2 -2.74 -0.08 -0.04 -0.04 2.28 -0.61 2d8qA19 PRO 16 HB3 -2.03 0.09 0.06 -0.04 2.02 0.10 2d8qA19 PRO 16 HG2 -0.57 -0.11 0.13 -0.04 2.03 1.44 2d8qA19 PRO 16 HG3 -0.75 0.09 0.06 -0.04 2.03 1.38 2d8qA19 PRO 16 HD2 -0.24 0.08 0.24 -0.04 3.68 3.72 2d8qA19 PRO 16 HD3 -0.33 0.22 0.19 -0.04 3.65 3.70 2d8qA19 ARG 17 H -0.41 0.29 0.19 -0.55 8.46 7.98 2d8qA19 ARG 17 HA -0.07 -0.05 0.57 -0.75 4.34 4.04 2d8qA19 ARG 17 HB2 -0.05 -0.06 -0.33 -0.04 1.90 1.42 2d8qA19 ARG 17 HB3 -0.11 0.09 -0.38 -0.04 1.80 1.36 2d8qA19 ARG 17 HG2 -0.07 0.23 -0.23 -0.04 1.67 1.55 2d8qA19 ARG 17 HG3 -0.07 0.04 -0.12 -0.04 1.67 1.48 2d8qA19 ARG 17 HD2 -0.17 0.22 -0.06 -0.04 3.22 3.16 2d8qA19 ARG 17 HD3 -0.20 -0.12 0.13 -0.04 3.22 2.99 2d8qA19 CYS 18 H 0.03 0.53 -0.02 -0.55 8.50 8.49 2d8qA19 CYS 18 HA -0.01 0.06 0.06 -0.75 4.58 3.94 2d8qA19 CYS 18 HB2 0.08 0.27 0.11 -0.04 2.97 3.39 2d8qA19 CYS 18 HB3 0.06 -0.30 0.09 -0.04 2.97 2.77 2d8qA19 ALA 19 H -0.10 -0.04 0.22 -0.55 8.40 7.93 2d8qA19 ALA 19 HA -0.03 0.36 0.90 -0.75 4.34 4.81 2d8qA19 ALA 19 HB3 -0.17 0.03 0.10 -0.04 1.41 1.33 2d8qA19 TYR 20 H 0.20 -0.10 0.19 -0.55 8.29 8.03 2d8qA19 TYR 20 HA 0.12 0.22 0.49 -0.75 4.56 4.63 2d8qA19 TYR 20 HB2 0.23 -0.01 0.20 -0.04 3.06 3.44 2d8qA19 TYR 20 HB3 0.12 -0.19 0.20 -0.04 2.98 3.08 2d8qA19 TYR 20 HD2 0.12 0.01 -0.16 -0.04 7.15 7.08 2d8qA19 TYR 20 HE2 0.05 0.04 -0.03 -0.04 6.85 6.86 2d8qA19 CYS 21 H 0.23 -0.13 0.05 -0.55 8.50 8.11 2d8qA19 CYS 21 HA 0.17 0.27 0.61 -0.75 4.58 4.88 2d8qA19 CYS 21 HB2 0.07 0.12 0.02 -0.04 2.97 3.14 2d8qA19 CYS 21 HB3 0.08 -0.04 0.06 -0.04 2.97 3.03 2d8qA19 SER 22 H 0.09 -0.27 -0.43 -0.55 8.46 7.29 2d8qA19 SER 22 HA 0.01 0.30 -0.09 -0.75 4.49 3.96 2d8qA19 SER 22 HB2 0.02 0.08 -0.38 -0.04 3.95 3.63 2d8qA19 SER 22 HB3 0.02 0.24 0.11 -0.04 3.93 4.26 2d8qA19 ALA 23 H 0.05 -0.17 -0.10 -0.55 8.40 7.62 2d8qA19 ALA 23 HA 0.01 0.32 0.84 -0.75 4.34 4.76 2d8qA19 ALA 23 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2d8qA19 GLU 24 H 0.02 0.16 0.10 -0.55 8.60 8.33 2d8qA19 GLU 24 HA 0.01 0.05 0.36 -0.75 4.29 3.96 2d8qA19 GLU 24 HB2 0.03 0.07 0.00 -0.04 2.09 2.15 2d8qA19 GLU 24 HB3 0.02 0.03 0.14 -0.04 1.99 2.13 2d8qA19 GLU 24 HG2 0.03 -0.13 0.06 -0.04 2.34 2.26 2d8qA19 GLU 24 HG3 0.04 0.08 -0.01 -0.04 2.34 2.42 2d8qA19 ALA 25 H 0.05 0.19 0.18 -0.55 8.40 8.28 2d8qA19 ALA 25 HA 0.16 0.18 0.89 -0.75 4.34 4.82 2d8qA19 ALA 25 HB3 0.33 -0.05 -0.07 -0.04 1.41 1.58 2d8qA19 SER 26 H 0.31 0.16 0.10 -0.55 8.46 8.48 2d8qA19 SER 26 HA 0.44 0.04 0.32 -0.75 4.49 4.53 2d8qA19 SER 26 HB2 0.12 -0.07 -0.13 -0.04 3.95 3.83 2d8qA19 SER 26 HB3 0.12 0.23 0.06 -0.04 3.93 4.30 2d8qA19 LYS 27 H 0.53 0.02 -0.31 -0.55 8.42 8.11 2d8qA19 LYS 27 HA -0.14 0.16 0.68 -0.75 4.32 4.26 2d8qA19 LYS 27 HB2 0.05 0.19 -0.28 -0.04 1.87 1.79 2d8qA19 LYS 27 HB3 0.01 -0.06 -0.12 -0.04 1.79 1.58 2d8qA19 LYS 27 HG2 -0.07 0.03 0.12 -0.04 1.46 1.49 2d8qA19 LYS 27 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 2d8qA19 LYS 27 HD2 -0.05 -0.11 -0.29 -0.04 1.69 1.19 2d8qA19 LYS 27 HD3 -0.14 0.15 -0.04 -0.04 1.68 1.61 2d8qA19 LYS 27 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.84 2d8qA19 LYS 27 HE3 -0.06 -0.11 -0.12 -0.04 2.99 2.66 2d8qA19 ARG 28 H -0.35 0.26 0.11 -0.55 8.46 7.93 2d8qA19 ARG 28 HA -0.85 0.21 0.94 -0.75 4.34 3.88 2d8qA19 ARG 28 HB2 -0.42 0.03 -0.05 -0.04 1.90 1.42 2d8qA19 ARG 28 HB3 -0.58 0.01 -0.03 -0.04 1.80 1.17 2d8qA19 ARG 28 HG2 -1.96 0.06 -0.20 -0.04 1.67 -0.47 2d8qA19 ARG 28 HG3 -1.90 -0.17 -0.72 -0.04 1.67 -1.16 2d8qA19 ARG 28 HD2 -0.07 0.01 -0.14 -0.04 3.22 2.98 2d8qA19 ARG 28 HD3 -0.28 -0.02 -0.11 -0.04 3.22 2.77 2d8qA19 CYS 29 H -0.21 0.42 0.19 -0.55 8.50 8.35 2d8qA19 CYS 29 HA -0.04 0.06 0.39 -0.75 4.58 4.24 2d8qA19 CYS 29 HB2 0.08 0.12 0.14 -0.04 2.97 3.27 2d8qA19 CYS 29 HB3 0.07 -0.31 0.29 -0.04 2.97 2.97 2d8qA19 SER 30 H -0.03 0.16 0.18 -0.55 8.46 8.21 2d8qA19 SER 30 HA -0.04 0.19 0.51 -0.75 4.49 4.40 2d8qA19 SER 30 HB2 -0.05 0.05 0.14 -0.04 3.95 4.05 2d8qA19 SER 30 HB3 -0.03 -0.03 0.13 -0.04 3.93 3.96 2d8qA19 ARG 31 H 0.03 -0.14 -0.98 -0.55 8.46 6.81 2d8qA19 ARG 31 HA 0.03 0.26 0.86 -0.75 4.34 4.74 2d8qA19 ARG 31 HB2 0.13 -0.18 -0.05 -0.04 1.90 1.76 2d8qA19 ARG 31 HB3 0.11 0.12 -0.19 -0.04 1.80 1.79 2d8qA19 ARG 31 HG2 0.13 0.03 -0.09 -0.04 1.67 1.69 2d8qA19 ARG 31 HG3 0.06 0.08 -0.03 -0.04 1.67 1.74 2d8qA19 ARG 31 HD2 0.01 0.04 -0.13 -0.04 3.22 3.10 2d8qA19 ARG 31 HD3 0.02 0.15 -0.85 -0.04 3.22 2.51 2d8qA19 CYS 32 H 0.09 -0.24 0.09 -0.55 8.50 7.89 2d8qA19 CYS 32 HA 0.03 0.46 1.06 -0.75 4.58 5.38 2d8qA19 CYS 32 HB2 0.05 0.05 0.10 -0.04 2.97 3.14 2d8qA19 CYS 32 HB3 0.04 0.05 0.01 -0.04 2.97 3.03 2d8qA19 GLN 33 H 0.03 -0.18 0.18 -0.55 8.47 7.96 2d8qA19 GLN 33 HA -0.09 -0.01 0.35 -0.75 4.36 3.86 2d8qA19 GLN 33 HB2 -0.00 0.24 -0.35 -0.04 2.15 1.99 2d8qA19 GLN 33 HB3 -0.02 -0.02 0.25 -0.04 2.02 2.19 2d8qA19 GLN 33 HG2 -0.08 -0.07 -0.04 -0.04 2.40 2.17 2d8qA19 GLN 33 HG3 -0.06 0.23 -0.01 -0.04 2.39 2.51 2d8qA19 GLN 33 HE21 -0.03 -0.05 -0.09 -0.04 6.97 6.76 2d8qA19 GLN 33 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 2d8qA19 ASN 34 H 0.05 -0.24 0.06 -0.55 8.53 7.85 2d8qA19 ASN 34 HA 0.09 0.27 0.86 -0.75 4.76 5.23 2d8qA19 ASN 34 HB2 0.07 0.15 -0.23 -0.04 2.88 2.83 2d8qA19 ASN 34 HB3 0.14 -0.10 -0.05 -0.04 2.79 2.73 2d8qA19 ASN 34 HD21 0.06 0.09 -0.02 -0.04 7.03 7.11 2d8qA19 ASN 34 HD22 0.06 -0.02 0.00 -0.04 7.74 7.73 2d8qA19 GLU 35 H 0.10 -0.18 0.19 -0.55 8.60 8.16 2d8qA19 GLU 35 HA 0.08 0.27 0.85 -0.75 4.29 4.74 2d8qA19 GLU 35 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 2d8qA19 GLU 35 HB3 -0.14 -0.07 -0.00 -0.04 1.99 1.74 2d8qA19 GLU 35 HG2 -0.42 -0.04 0.02 -0.04 2.34 1.86 2d8qA19 GLU 35 HG3 -0.59 0.03 0.15 -0.04 2.34 1.89 2d8qA19 TRP 36 H -0.08 0.19 0.18 -0.55 7.97 7.71 2d8qA19 TRP 36 HA -0.03 0.26 0.96 -0.75 4.62 5.04 2d8qA19 TRP 36 HB2 -0.16 0.10 -0.04 -0.04 3.23 3.08 2d8qA19 TRP 36 HB3 -0.09 -0.08 -0.11 -0.04 3.23 2.91 2d8qA19 TRP 36 HD1 -0.06 0.01 -0.32 -0.04 7.22 6.81 2d8qA19 TRP 36 HE1 -0.01 0.08 -0.16 -0.04 10.20 10.06 2d8qA19 TRP 36 HE3 -0.01 -0.18 0.01 -0.04 7.59 7.37 2d8qA19 TRP 36 HZ2 0.00 0.05 -0.10 -0.04 7.44 7.35 2d8qA19 TRP 36 HZ3 0.00 -0.21 -0.05 -0.04 7.13 6.84 2d8qA19 TRP 36 HH2 0.00 0.04 -0.12 -0.04 7.19 7.07 2d8qA19 TYR 37 H 0.26 0.47 0.11 -0.55 8.29 8.57 2d8qA19 TYR 37 HA 0.09 -0.12 0.62 -0.75 4.56 4.39 2d8qA19 TYR 37 HB2 -0.00 0.08 -0.20 -0.04 3.06 2.89 2d8qA19 TYR 37 HB3 0.03 -0.05 0.04 -0.04 2.98 2.96 2d8qA19 TYR 37 HD2 -0.02 -0.13 -0.30 -0.04 7.15 6.65 2d8qA19 TYR 37 HE2 -0.19 -0.04 -0.12 -0.04 6.85 6.46 2d8qA19 CYS 38 H 0.19 -0.10 0.22 -0.55 8.50 8.27 2d8qA19 CYS 38 HA 0.12 0.37 0.99 -0.75 4.58 5.31 2d8qA19 CYS 38 HB2 0.07 0.26 0.04 -0.04 2.97 3.30 2d8qA19 CYS 38 HB3 0.09 -0.03 -0.03 -0.04 2.97 2.96 2d8qA19 CYS 39 H 0.11 -0.11 0.21 -0.55 8.50 8.15 2d8qA19 CYS 39 HA 0.03 0.38 0.83 -0.75 4.58 5.06 2d8qA19 CYS 39 HB2 0.02 -0.12 0.08 -0.04 2.97 2.91 2d8qA19 CYS 39 HB3 0.00 -0.10 0.19 -0.04 2.97 3.02 2d8qA19 ARG 40 H -0.02 0.27 0.15 -0.55 8.46 8.32 2d8qA19 ARG 40 HA -0.08 0.13 0.44 -0.75 4.34 4.07 2d8qA19 ARG 40 HB2 -0.05 0.09 0.10 -0.04 1.90 1.99 2d8qA19 ARG 40 HB3 -0.05 0.01 0.09 -0.04 1.80 1.82 2d8qA19 ARG 40 HG2 -0.07 0.07 -0.03 -0.04 1.67 1.59 2d8qA19 ARG 40 HG3 -0.09 -0.06 -0.01 -0.04 1.67 1.46 2d8qA19 ARG 40 HD2 -0.12 -0.04 0.01 -0.04 3.22 3.03 2d8qA19 ARG 40 HD3 -0.09 0.05 -0.00 -0.04 3.22 3.14 2d8qA19 GLU 41 H -0.02 0.08 -0.13 -0.55 8.60 7.97 2d8qA19 GLU 41 HA -0.04 0.16 0.37 -0.75 4.29 4.03 2d8qA19 GLU 41 HB2 -0.04 0.10 0.10 -0.04 2.09 2.22 2d8qA19 GLU 41 HB3 -0.03 -0.12 0.12 -0.04 1.99 1.91 2d8qA19 GLU 41 HG2 -0.09 0.04 -0.02 -0.04 2.34 2.22 2d8qA19 GLU 41 HG3 -0.12 -0.01 -0.37 -0.04 2.34 1.80 2d8qA19 CYS 42 H -0.00 0.08 -0.09 -0.55 8.50 7.94 2d8qA19 CYS 42 HA -0.05 0.11 0.43 -0.75 4.58 4.31 2d8qA19 CYS 42 HB2 0.25 0.01 0.18 -0.04 2.97 3.36 2d8qA19 CYS 42 HB3 0.30 -0.04 0.17 -0.04 2.97 3.35 2d8qA19 GLN 43 H 0.01 0.25 -0.32 -0.55 8.47 7.87 2d8qA19 GLN 43 HA -0.72 -0.02 0.34 -0.75 4.36 3.21 2d8qA19 GLN 43 HB2 -0.26 0.08 0.11 -0.04 2.15 2.04 2d8qA19 GLN 43 HB3 -0.21 0.14 0.06 -0.04 2.02 1.97 2d8qA19 GLN 43 HG2 -0.34 0.05 -0.08 -0.04 2.40 1.99 2d8qA19 GLN 43 HG3 -1.29 -0.06 -0.01 -0.04 2.39 0.99 2d8qA19 GLN 43 HE21 -0.38 -0.04 -0.13 -0.04 6.97 6.37 2d8qA19 GLN 43 HE22 -0.11 0.03 -0.17 -0.04 7.69 7.40 2d8qA19 VAL 44 H -0.04 0.57 -0.19 -0.55 8.24 8.04 2d8qA19 VAL 44 HA 0.00 0.04 0.44 -0.75 4.13 3.86 2d8qA19 VAL 44 HB -0.01 0.09 0.20 -0.04 2.12 2.36 2d8qA19 VAL 44 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2d8qA19 VAL 44 HG23 -0.11 -0.01 0.02 -0.04 0.95 0.81 2d8qA19 LYS 45 H 0.08 0.47 0.02 -0.55 8.42 8.43 2d8qA19 LYS 45 HA 0.15 0.07 0.41 -0.75 4.32 4.20 2d8qA19 LYS 45 HB2 0.06 -0.04 0.24 -0.04 1.87 2.09 2d8qA19 LYS 45 HB3 0.34 0.01 0.02 -0.04 1.79 2.11 2d8qA19 LYS 45 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 2d8qA19 LYS 45 HG3 -0.12 -0.06 -0.00 -0.04 1.46 1.24 2d8qA19 LYS 45 HD2 0.06 0.00 0.00 -0.04 1.69 1.71 2d8qA19 LYS 45 HD3 0.26 0.00 0.00 -0.04 1.68 1.90 2d8qA19 LYS 45 HE2 0.10 0.02 0.02 -0.04 2.99 3.08 2d8qA19 LYS 45 HE3 0.12 0.02 0.07 -0.04 2.99 3.15 2d8qA19 HIS 46 H 0.41 0.64 0.10 -0.55 8.41 9.01 2d8qA19 HIS 46 HA 0.22 0.06 0.46 -0.75 4.63 4.61 2d8qA19 HIS 46 HB2 0.43 -0.04 0.16 -0.04 3.26 3.77 2d8qA19 HIS 46 HB3 0.47 0.03 0.05 -0.04 3.20 3.71 2d8qA19 HIS 46 HD2 0.23 -0.19 -0.03 -0.04 6.97 6.94 2d8qA19 HIS 46 HE1 0.01 0.08 -0.02 -0.04 7.75 7.78 2d8qA19 TRP 47 H 0.41 0.51 -0.26 -0.55 7.97 8.09 2d8qA19 TRP 47 HA 0.23 -0.17 0.34 -0.75 4.62 4.27 2d8qA19 TRP 47 HB2 -0.00 -0.02 0.15 -0.04 3.23 3.32 2d8qA19 TRP 47 HB3 0.04 0.24 0.24 -0.04 3.23 3.71 2d8qA19 TRP 47 HD1 0.03 0.08 -0.15 -0.04 7.22 7.14 2d8qA19 TRP 47 HE1 0.02 0.01 -0.06 -0.04 10.20 10.13 2d8qA19 TRP 47 HE3 0.12 -0.06 -0.00 -0.04 7.59 7.60 2d8qA19 TRP 47 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.42 2d8qA19 TRP 47 HZ3 0.05 -0.03 -0.03 -0.04 7.13 7.07 2d8qA19 TRP 47 HH2 0.00 0.05 -0.01 -0.04 7.19 7.20 2d8qA19 GLU 48 H 0.27 0.40 -0.66 -0.55 8.60 8.05 2d8qA19 GLU 48 HA -0.00 -0.00 0.34 -0.75 4.29 3.87 2d8qA19 GLU 48 HB2 0.12 0.02 0.17 -0.04 2.09 2.36 2d8qA19 GLU 48 HB3 0.06 0.04 0.17 -0.04 1.99 2.23 2d8qA19 GLU 48 HG2 0.02 -0.04 -0.00 -0.04 2.34 2.28 2d8qA19 GLU 48 HG3 -0.02 0.01 -0.24 -0.04 2.34 2.05 2d8qA19 LYS 49 H 0.02 0.55 -0.06 -0.55 8.42 8.37 2d8qA19 LYS 49 HA -0.09 0.17 0.81 -0.75 4.32 4.46 2d8qA19 LYS 49 HB2 -0.04 -0.04 0.18 -0.04 1.87 1.94 2d8qA19 LYS 49 HB3 -0.02 -0.01 0.03 -0.04 1.79 1.74 2d8qA19 LYS 49 HG2 -0.06 -0.02 -0.03 -0.04 1.46 1.32 2d8qA19 LYS 49 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.34 2d8qA19 LYS 49 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2d8qA19 LYS 49 HD3 -0.05 0.06 -0.06 -0.04 1.68 1.59 2d8qA19 LYS 49 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2d8qA19 LYS 49 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2d8qA19 HIS 50 H 0.28 0.35 0.05 -0.55 8.41 8.54 2d8qA19 HIS 50 HA 0.06 0.01 0.36 -0.75 4.63 4.30 2d8qA19 HIS 50 HB2 0.32 -0.01 0.02 -0.04 3.26 3.55 2d8qA19 HIS 50 HB3 0.21 0.01 -0.05 -0.04 3.20 3.33 2d8qA19 HIS 50 HD2 0.26 0.07 -0.14 -0.04 6.97 7.11 2d8qA19 HIS 50 HE1 0.09 -0.07 -0.04 -0.04 7.75 7.68 2d8qA19 GLY 51 H -0.46 0.57 -0.15 -0.55 8.43 7.85 2d8qA19 GLY 51 HA2 -1.05 -0.09 0.31 -0.51 4.01 2.67 2d8qA19 GLY 51 HA3 -1.52 0.13 0.24 -0.51 4.01 2.36 2d8qA19 LYS 52 H -0.32 0.54 -0.71 -0.55 8.42 7.38 2d8qA19 LYS 52 HA -0.19 0.05 0.51 -0.75 4.32 3.93 2d8qA19 LYS 52 HB2 -0.13 0.21 0.20 -0.04 1.87 2.10 2d8qA19 LYS 52 HB3 -0.10 -0.07 -0.00 -0.04 1.79 1.58 2d8qA19 LYS 52 HG2 -0.10 -0.05 0.05 -0.04 1.46 1.32 2d8qA19 LYS 52 HG3 -0.17 0.00 0.03 -0.04 1.46 1.27 2d8qA19 LYS 52 HD2 -0.09 0.04 0.14 -0.04 1.69 1.74 2d8qA19 LYS 52 HD3 -0.07 -0.07 0.05 -0.04 1.68 1.55 2d8qA19 LYS 52 HE2 -0.06 -0.07 0.05 -0.04 2.99 2.87 2d8qA19 LYS 52 HE3 -0.07 -0.05 0.04 -0.04 2.99 2.87 2d8qA19 THR 53 H -0.21 0.27 0.14 -0.55 8.28 7.93 2d8qA19 THR 53 HA -0.10 0.09 0.48 -0.75 4.39 4.11 2d8qA19 THR 53 HB -0.05 -0.03 0.09 -0.04 4.32 4.29 2d8qA19 THR 53 HG23 -0.15 -0.01 -0.02 -0.04 1.22 1.00 2d8qA19 CYS 54 H -0.49 0.61 -0.28 -0.55 8.50 7.79 2d8qA19 CYS 54 HA -0.21 -0.17 0.27 -0.75 4.58 3.72 2d8qA19 CYS 54 HB2 -0.57 -0.10 -0.14 -0.04 2.97 2.12 2d8qA19 CYS 54 HB3 -0.19 0.23 0.07 -0.04 2.97 3.04 2d8qA19 VAL 55 H -0.04 0.06 0.30 -0.55 8.24 8.01 2d8qA19 VAL 55 HA -0.02 0.16 0.74 -0.75 4.13 4.25 2d8qA19 VAL 55 HB -0.02 0.14 0.06 -0.04 2.12 2.26 2d8qA19 VAL 55 HG13 0.01 -0.04 -0.08 -0.04 0.97 0.82 2d8qA19 VAL 55 HG23 -0.01 -0.03 -0.04 -0.04 0.95 0.83 2d8qA19 LEU 56 H 0.00 0.14 0.07 -0.55 8.37 8.04 2d8qA19 LEU 56 HA 0.02 0.27 0.57 -0.75 4.35 4.46 2d8qA19 LEU 56 HB2 0.02 0.01 0.03 -0.04 1.64 1.67 2d8qA19 LEU 56 HB3 0.01 -0.04 0.15 -0.04 1.64 1.72 2d8qA19 LEU 56 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 2d8qA19 LEU 56 HD13 0.01 0.01 -0.17 -0.04 0.93 0.75 2d8qA19 LEU 56 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2d8qA19 ALA 57 H 0.02 0.49 0.24 -0.55 8.40 8.60 2d8qA19 ALA 57 HA 0.01 0.11 0.85 -0.75 4.34 4.55 2d8qA19 ALA 57 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 2d8qA19 ALA 58 H 0.01 0.27 0.02 -0.55 8.40 8.14 2d8qA19 ALA 58 HA 0.00 0.16 0.65 -0.75 4.34 4.40 2d8qA19 ALA 58 HB3 0.00 0.01 -0.10 -0.04 1.41 1.29 2d8qA19 GLN 59 H 0.00 0.14 0.09 -0.55 8.47 8.16 2d8qA19 GLN 59 HA 0.00 0.05 0.34 -0.75 4.36 4.00 2d8qA19 GLN 59 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 2d8qA19 GLN 59 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2d8qA19 GLN 59 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 2d8qA19 GLN 59 HG3 0.00 0.02 0.09 -0.04 2.39 2.46 2d8qA19 GLN 59 HE21 0.00 0.02 0.03 -0.04 6.97 6.99 2d8qA19 GLN 59 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 2d8qA19 GLY 60 H 0.00 0.10 -0.21 -0.55 8.43 7.78 2d8qA19 GLY 60 HA2 0.00 0.18 0.71 -0.51 4.01 4.39 2d8qA19 GLY 60 HA3 0.00 0.00 0.24 -0.51 4.01 3.74 2d8qA19 ASP 61 H 0.00 0.26 0.15 -0.55 8.40 8.26 2d8qA19 ASP 61 HA 0.00 0.16 0.77 -0.75 4.63 4.81 2d8qA19 ASP 61 HB2 0.00 0.05 -0.10 -0.04 2.71 2.62 2d8qA19 ASP 61 HB3 0.00 -0.10 -0.12 -0.04 2.70 2.45 2d8qA19 ARG 62 H 0.00 0.07 0.09 -0.55 8.46 8.06 2d8qA19 ARG 62 HA 0.00 0.25 0.96 -0.75 4.34 4.80 2d8qA19 ARG 62 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 2d8qA19 ARG 62 HB3 0.00 -0.06 0.14 -0.04 1.80 1.84 2d8qA19 ARG 62 HG2 0.00 0.03 -0.00 -0.04 1.67 1.65 2d8qA19 ARG 62 HG3 0.00 0.00 -0.02 -0.04 1.67 1.61 2d8qA19 ARG 62 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.07 2d8qA19 ARG 62 HD3 0.00 0.02 -0.64 -0.04 3.22 2.57 2d8qA19 ALA 63 H 0.00 0.05 0.09 -0.55 8.40 8.00 2d8qA19 ALA 63 HA 0.00 0.24 0.93 -0.75 4.34 4.76 2d8qA19 ALA 63 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2d8qA19 LYS 64 H 0.00 0.28 -0.03 -0.55 8.42 8.12 2d8qA19 LYS 64 HA 0.01 0.09 0.69 -0.75 4.32 4.34 2d8qA19 LYS 64 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 2d8qA19 LYS 64 HB3 0.00 0.03 0.05 -0.04 1.79 1.83 2d8qA19 LYS 64 HG2 0.00 0.08 -0.03 -0.04 1.46 1.47 2d8qA19 LYS 64 HG3 0.00 -0.13 -0.21 -0.04 1.46 1.08 2d8qA19 LYS 64 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2d8qA19 LYS 64 HD3 0.00 0.04 0.00 -0.04 1.68 1.69 2d8qA19 LYS 64 HE2 0.00 0.07 -0.02 -0.04 2.99 3.00 2d8qA19 LYS 64 HE3 0.00 -0.08 -0.07 -0.04 2.99 2.80 2d8qA19 SER 65 H 0.01 0.21 0.13 -0.55 8.46 8.26 2d8qA19 SER 65 HA 0.00 0.17 0.67 -0.75 4.49 4.58 2d8qA19 SER 65 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2d8qA19 SER 65 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2d8qA19 GLY 66 H 0.00 0.24 -0.61 -0.55 8.43 7.51 2d8qA19 GLY 66 HA2 -0.00 0.25 0.87 -0.51 4.01 4.61 2d8qA19 GLY 66 HA3 -0.00 0.01 0.19 -0.51 4.01 3.70 2d8qA19 PRO 67 HA -0.00 0.04 0.41 -0.51 4.44 4.38 2d8qA19 PRO 67 HB2 -0.01 -0.00 0.14 -0.04 2.28 2.37 2d8qA19 PRO 67 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2d8qA19 PRO 67 HG2 -0.01 0.04 0.16 -0.04 2.03 2.18 2d8qA19 PRO 67 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2d8qA19 PRO 67 HD2 -0.01 0.13 0.20 -0.04 3.68 3.95 2d8qA19 PRO 67 HD3 -0.01 0.16 0.15 -0.04 3.65 3.91 2d8qA19 SER 68 H -0.00 0.30 0.22 -0.55 8.46 8.43 2d8qA19 SER 68 HA -0.00 0.20 0.92 -0.75 4.49 4.85 2d8qA19 SER 68 HB2 0.00 0.01 0.19 -0.04 3.95 4.10 2d8qA19 SER 68 HB3 0.00 0.01 0.09 -0.04 3.93 3.98 2d8qA19 SER 69 H -0.00 0.20 -0.06 -0.55 8.46 8.04 2d8qA19 SER 69 HA -0.00 0.15 0.70 -0.75 4.49 4.58 2d8qA19 SER 69 HB2 -0.00 -0.02 -0.01 -0.04 3.95 3.88 2d8qA19 SER 69 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.88 2d8qA19 GLY 70 H -0.00 0.18 0.06 -0.55 8.43 8.12 2d8qA19 GLY 70 HA2 0.00 0.12 0.24 -0.51 4.01 3.86 2d8qA19 GLY 70 HA3 0.00 0.13 0.18 -0.51 4.01 3.81