============================================================================= 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 -13.609 0.766 -5.714 -99.200 -91.000 TRP 36 1.040 -6.565 -11.818 0.076 -99.200 -91.000 TRP6 36 1.020 -6.100 -13.592 -1.408 -99.200 -91.000 TYR 37 0.840 -7.075 -4.247 -2.997 -99.200 -91.000 HIS 46 0.900 -10.947 0.671 -0.955 -99.200 -91.000 TRP 47 1.040 -2.673 4.019 -3.626 -99.200 -91.000 TRP6 47 1.020 -1.475 2.246 -2.631 -99.200 -91.000 HIS 50 0.900 -4.408 -1.520 0.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8qA9 GLY 1 HA2 -0.00 -0.08 0.22 -0.51 4.01 3.63 2d8qA9 GLY 1 HA3 -0.00 -0.02 0.14 -0.51 4.01 3.62 2d8qA9 SER 2 H -0.00 0.13 0.14 -0.55 8.46 8.19 2d8qA9 SER 2 HA -0.00 0.22 0.86 -0.75 4.49 4.81 2d8qA9 SER 2 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2d8qA9 SER 2 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.85 2d8qA9 SER 3 H -0.00 0.28 0.21 -0.55 8.46 8.40 2d8qA9 SER 3 HA -0.00 0.07 0.48 -0.75 4.49 4.29 2d8qA9 SER 3 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.98 2d8qA9 SER 3 HB3 -0.00 0.18 -0.21 -0.04 3.93 3.86 2d8qA9 GLY 4 H -0.00 0.27 0.19 -0.55 8.43 8.35 2d8qA9 GLY 4 HA2 -0.00 0.12 0.58 -0.51 4.01 4.19 2d8qA9 GLY 4 HA3 -0.00 0.05 0.28 -0.51 4.01 3.83 2d8qA9 SER 5 H -0.00 0.22 0.07 -0.55 8.46 8.21 2d8qA9 SER 5 HA -0.00 0.14 0.79 -0.75 4.49 4.67 2d8qA9 SER 5 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 2d8qA9 SER 5 HB3 -0.00 -0.00 -0.00 -0.04 3.93 3.88 2d8qA9 SER 6 H -0.00 0.26 0.01 -0.55 8.46 8.18 2d8qA9 SER 6 HA -0.00 0.11 0.83 -0.75 4.49 4.67 2d8qA9 SER 6 HB2 -0.00 -0.00 -0.18 -0.04 3.95 3.72 2d8qA9 SER 6 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2d8qA9 GLY 7 H -0.00 0.18 0.02 -0.55 8.43 8.08 2d8qA9 GLY 7 HA2 -0.00 0.22 0.67 -0.51 4.01 4.39 2d8qA9 GLY 7 HA3 -0.00 0.05 0.33 -0.51 4.01 3.87 2d8qA9 LEU 8 H -0.00 0.12 -0.03 -0.55 8.37 7.92 2d8qA9 LEU 8 HA -0.01 0.13 0.59 -0.75 4.35 4.31 2d8qA9 LEU 8 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 2d8qA9 LEU 8 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 2d8qA9 LEU 8 HG -0.01 -0.08 0.00 -0.04 1.64 1.52 2d8qA9 LEU 8 HD13 -0.01 0.01 0.03 -0.04 0.93 0.93 2d8qA9 LEU 8 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 2d8qA9 GLU 9 H -0.00 0.42 0.09 -0.55 8.60 8.56 2d8qA9 GLU 9 HA -0.01 0.19 0.93 -0.75 4.29 4.65 2d8qA9 GLU 9 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 2d8qA9 GLU 9 HB3 -0.00 0.01 0.01 -0.04 1.99 1.96 2d8qA9 GLU 9 HG2 -0.00 0.05 -0.14 -0.04 2.34 2.21 2d8qA9 GLU 9 HG3 -0.00 -0.14 -0.55 -0.04 2.34 1.61 2d8qA9 ALA 10 H -0.01 0.28 0.06 -0.55 8.40 8.19 2d8qA9 ALA 10 HA -0.01 0.17 0.85 -0.75 4.34 4.60 2d8qA9 ALA 10 HB3 -0.01 0.01 -0.09 -0.04 1.41 1.28 2d8qA9 VAL 11 H -0.01 0.20 0.14 -0.55 8.24 8.02 2d8qA9 VAL 11 HA -0.01 0.18 0.98 -0.75 4.13 4.53 2d8qA9 VAL 11 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 2d8qA9 VAL 11 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 2d8qA9 VAL 11 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2d8qA9 ALA 12 H -0.02 0.26 0.13 -0.55 8.40 8.23 2d8qA9 ALA 12 HA -0.02 0.13 0.59 -0.75 4.34 4.29 2d8qA9 ALA 12 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.27 2d8qA9 PRO 13 HA -0.03 0.04 0.46 -0.51 4.44 4.39 2d8qA9 PRO 13 HB2 -0.04 0.01 0.01 -0.04 2.28 2.22 2d8qA9 PRO 13 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2d8qA9 PRO 13 HG2 -0.03 0.03 0.16 -0.04 2.03 2.15 2d8qA9 PRO 13 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 2d8qA9 PRO 13 HD2 -0.02 0.12 0.22 -0.04 3.68 3.96 2d8qA9 PRO 13 HD3 -0.02 0.13 0.14 -0.04 3.65 3.86 2d8qA9 GLU 14 H -0.05 0.16 0.15 -0.55 8.60 8.32 2d8qA9 GLU 14 HA -0.07 0.15 0.86 -0.75 4.29 4.47 2d8qA9 GLU 14 HB2 -0.08 0.05 0.09 -0.04 2.09 2.12 2d8qA9 GLU 14 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 2d8qA9 GLU 14 HG2 -0.07 -0.03 0.19 -0.04 2.34 2.39 2d8qA9 GLU 14 HG3 -0.05 -0.00 0.09 -0.04 2.34 2.33 2d8qA9 ARG 15 H -0.10 0.19 -0.04 -0.55 8.46 7.96 2d8qA9 ARG 15 HA -0.21 0.03 0.33 -0.75 4.34 3.73 2d8qA9 ARG 15 HB2 -0.19 0.08 0.10 -0.04 1.90 1.85 2d8qA9 ARG 15 HB3 -0.11 -0.03 0.09 -0.04 1.80 1.70 2d8qA9 ARG 15 HG2 -0.09 -0.00 0.04 -0.04 1.67 1.58 2d8qA9 ARG 15 HG3 -0.13 -0.01 -0.14 -0.04 1.67 1.35 2d8qA9 ARG 15 HD2 -0.11 0.05 -0.07 -0.04 3.22 3.06 2d8qA9 ARG 15 HD3 -0.08 -0.00 0.00 -0.04 3.22 3.10 2d8qA9 PRO 16 HA -0.50 0.09 0.48 -0.51 4.44 3.99 2d8qA9 PRO 16 HB2 -1.93 -0.07 -0.06 -0.04 2.28 0.19 2d8qA9 PRO 16 HB3 -1.81 0.05 0.11 -0.04 2.02 0.32 2d8qA9 PRO 16 HG2 -1.40 0.14 0.13 -0.04 2.03 0.86 2d8qA9 PRO 16 HG3 -2.57 0.03 0.07 -0.04 2.03 -0.48 2d8qA9 PRO 16 HD2 -0.45 0.06 0.24 -0.04 3.68 3.49 2d8qA9 PRO 16 HD3 -0.53 0.14 0.19 -0.04 3.65 3.41 2d8qA9 ARG 17 H -0.24 0.24 0.18 -0.55 8.46 8.08 2d8qA9 ARG 17 HA -0.08 0.08 0.75 -0.75 4.34 4.34 2d8qA9 ARG 17 HB2 -0.05 -0.06 -0.22 -0.04 1.90 1.53 2d8qA9 ARG 17 HB3 -0.10 0.09 -0.27 -0.04 1.80 1.49 2d8qA9 ARG 17 HG2 -0.05 0.18 -0.14 -0.04 1.67 1.62 2d8qA9 ARG 17 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.52 2d8qA9 ARG 17 HD2 -0.07 0.01 0.01 -0.04 3.22 3.12 2d8qA9 ARG 17 HD3 -0.12 0.13 -0.02 -0.04 3.22 3.17 2d8qA9 CYS 18 H 0.02 0.43 0.06 -0.55 8.50 8.47 2d8qA9 CYS 18 HA -0.00 0.14 0.18 -0.75 4.58 4.15 2d8qA9 CYS 18 HB2 0.10 0.17 0.24 -0.04 2.97 3.45 2d8qA9 CYS 18 HB3 0.07 -0.27 0.17 -0.04 2.97 2.90 2d8qA9 ALA 19 H 0.01 -0.01 0.28 -0.55 8.40 8.13 2d8qA9 ALA 19 HA 0.00 0.34 0.92 -0.75 4.34 4.85 2d8qA9 ALA 19 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 2d8qA9 TYR 20 H 0.24 -0.18 0.19 -0.55 8.29 7.99 2d8qA9 TYR 20 HA -0.19 0.26 0.62 -0.75 4.56 4.49 2d8qA9 TYR 20 HB2 0.18 0.00 0.13 -0.04 3.06 3.33 2d8qA9 TYR 20 HB3 0.10 -0.14 0.13 -0.04 2.98 3.02 2d8qA9 TYR 20 HD2 -0.16 -0.02 -0.00 -0.04 7.15 6.93 2d8qA9 TYR 20 HE2 0.02 0.04 -0.03 -0.04 6.85 6.84 2d8qA9 CYS 21 H 0.14 -0.20 0.05 -0.55 8.50 7.94 2d8qA9 CYS 21 HA -0.10 0.33 0.80 -0.75 4.58 4.86 2d8qA9 CYS 21 HB2 0.00 0.12 0.00 -0.04 2.97 3.05 2d8qA9 CYS 21 HB3 0.06 -0.01 -0.04 -0.04 2.97 2.93 2d8qA9 SER 22 H 0.04 -0.31 -0.31 -0.55 8.46 7.34 2d8qA9 SER 22 HA -0.00 0.29 0.05 -0.75 4.49 4.08 2d8qA9 SER 22 HB2 -0.03 0.25 -0.01 -0.04 3.95 4.12 2d8qA9 SER 22 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 2d8qA9 ALA 23 H 0.04 -0.17 -0.02 -0.55 8.40 7.70 2d8qA9 ALA 23 HA 0.00 0.32 0.88 -0.75 4.34 4.79 2d8qA9 ALA 23 HB3 0.03 0.01 -0.06 -0.04 1.41 1.35 2d8qA9 GLU 24 H 0.01 0.16 0.11 -0.55 8.60 8.33 2d8qA9 GLU 24 HA -0.02 0.11 0.38 -0.75 4.29 4.00 2d8qA9 GLU 24 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 2d8qA9 GLU 24 HB3 0.00 0.03 0.14 -0.04 1.99 2.13 2d8qA9 GLU 24 HG2 0.03 -0.12 0.07 -0.04 2.34 2.28 2d8qA9 GLU 24 HG3 0.04 0.02 -0.03 -0.04 2.34 2.32 2d8qA9 ALA 25 H -0.01 0.38 0.25 -0.55 8.40 8.48 2d8qA9 ALA 25 HA 0.15 0.15 0.96 -0.75 4.34 4.84 2d8qA9 ALA 25 HB3 0.25 -0.04 -0.23 -0.04 1.41 1.35 2d8qA9 SER 26 H 0.21 0.22 0.08 -0.55 8.46 8.42 2d8qA9 SER 26 HA 0.45 0.24 0.84 -0.75 4.49 5.27 2d8qA9 SER 26 HB2 0.12 -0.00 0.10 -0.04 3.95 4.12 2d8qA9 SER 26 HB3 0.14 0.02 0.18 -0.04 3.93 4.24 2d8qA9 LYS 27 H 0.42 0.14 -0.04 -0.55 8.42 8.39 2d8qA9 LYS 27 HA -0.08 0.20 0.63 -0.75 4.32 4.31 2d8qA9 LYS 27 HB2 -0.03 -0.02 0.13 -0.04 1.87 1.91 2d8qA9 LYS 27 HB3 0.05 0.07 -0.19 -0.04 1.79 1.68 2d8qA9 LYS 27 HG2 0.13 0.11 -0.03 -0.04 1.46 1.62 2d8qA9 LYS 27 HG3 0.06 -0.13 -0.34 -0.04 1.46 1.02 2d8qA9 LYS 27 HD2 0.03 0.00 -0.10 -0.04 1.69 1.59 2d8qA9 LYS 27 HD3 0.08 -0.07 -0.28 -0.04 1.68 1.38 2d8qA9 LYS 27 HE2 0.06 -0.11 -0.29 -0.04 2.99 2.62 2d8qA9 LYS 27 HE3 -0.02 0.15 -0.16 -0.04 2.99 2.92 2d8qA9 ARG 28 H -0.19 0.25 0.14 -0.55 8.46 8.11 2d8qA9 ARG 28 HA -0.50 0.18 0.81 -0.75 4.34 4.07 2d8qA9 ARG 28 HB2 -0.37 -0.03 -0.03 -0.04 1.90 1.43 2d8qA9 ARG 28 HB3 -0.85 0.09 -0.21 -0.04 1.80 0.78 2d8qA9 ARG 28 HG2 -0.18 -0.03 -0.08 -0.04 1.67 1.34 2d8qA9 ARG 28 HG3 -0.20 0.09 -0.07 -0.04 1.67 1.44 2d8qA9 ARG 28 HD2 -0.33 0.08 -0.15 -0.04 3.22 2.77 2d8qA9 ARG 28 HD3 -0.27 -0.21 -0.05 -0.04 3.22 2.65 2d8qA9 CYS 29 H -0.06 0.46 0.22 -0.55 8.50 8.58 2d8qA9 CYS 29 HA 0.05 0.04 0.41 -0.75 4.58 4.33 2d8qA9 CYS 29 HB2 0.29 0.18 0.18 -0.04 2.97 3.58 2d8qA9 CYS 29 HB3 0.16 -0.29 0.34 -0.04 2.97 3.14 2d8qA9 SER 30 H -0.02 0.14 0.18 -0.55 8.46 8.21 2d8qA9 SER 30 HA -0.03 0.20 0.54 -0.75 4.49 4.45 2d8qA9 SER 30 HB2 -0.06 -0.06 0.15 -0.04 3.95 3.95 2d8qA9 SER 30 HB3 -0.04 0.05 0.23 -0.04 3.93 4.12 2d8qA9 ARG 31 H 0.05 -0.15 -0.90 -0.55 8.46 6.91 2d8qA9 ARG 31 HA 0.02 0.25 0.81 -0.75 4.34 4.66 2d8qA9 ARG 31 HB2 0.03 -0.03 -0.23 -0.04 1.90 1.62 2d8qA9 ARG 31 HB3 0.18 -0.06 -0.09 -0.04 1.80 1.79 2d8qA9 ARG 31 HG2 0.25 0.01 -0.18 -0.04 1.67 1.72 2d8qA9 ARG 31 HG3 0.09 0.03 -0.19 -0.04 1.67 1.56 2d8qA9 ARG 31 HD2 0.01 0.05 0.04 -0.04 3.22 3.28 2d8qA9 ARG 31 HD3 -0.05 -0.03 -0.07 -0.04 3.22 3.03 2d8qA9 CYS 32 H 0.10 -0.31 0.12 -0.55 8.50 7.86 2d8qA9 CYS 32 HA 0.04 0.34 1.04 -0.75 4.58 5.24 2d8qA9 CYS 32 HB2 0.05 0.07 0.17 -0.04 2.97 3.22 2d8qA9 CYS 32 HB3 0.06 0.02 0.05 -0.04 2.97 3.06 2d8qA9 GLN 33 H 0.05 -0.20 0.26 -0.55 8.47 8.04 2d8qA9 GLN 33 HA -0.08 -0.04 0.35 -0.75 4.36 3.83 2d8qA9 GLN 33 HB2 -0.02 0.30 0.11 -0.04 2.15 2.50 2d8qA9 GLN 33 HB3 -0.08 -0.04 0.19 -0.04 2.02 2.05 2d8qA9 GLN 33 HG2 -0.05 -0.02 -0.07 -0.04 2.40 2.21 2d8qA9 GLN 33 HG3 -0.05 0.21 -0.03 -0.04 2.39 2.48 2d8qA9 GLN 33 HE21 -0.02 -0.01 -0.09 -0.04 6.97 6.81 2d8qA9 GLN 33 HE22 -0.00 0.11 -0.49 -0.04 7.69 7.26 2d8qA9 ASN 34 H 0.06 -0.18 0.04 -0.55 8.53 7.91 2d8qA9 ASN 34 HA 0.03 0.28 0.94 -0.75 4.76 5.26 2d8qA9 ASN 34 HB2 0.06 0.10 -0.11 -0.04 2.88 2.89 2d8qA9 ASN 34 HB3 0.12 -0.04 0.07 -0.04 2.79 2.90 2d8qA9 ASN 34 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 2d8qA9 ASN 34 HD22 0.06 -0.02 0.03 -0.04 7.74 7.76 2d8qA9 GLU 35 H 0.11 -0.14 0.22 -0.55 8.60 8.25 2d8qA9 GLU 35 HA 0.06 0.25 0.89 -0.75 4.29 4.74 2d8qA9 GLU 35 HB2 0.06 0.10 0.08 -0.04 2.09 2.29 2d8qA9 GLU 35 HB3 -0.13 -0.10 0.10 -0.04 1.99 1.81 2d8qA9 GLU 35 HG2 -0.54 -0.04 0.02 -0.04 2.34 1.74 2d8qA9 GLU 35 HG3 -0.55 0.11 0.09 -0.04 2.34 1.95 2d8qA9 TRP 36 H 0.10 0.20 0.16 -0.55 7.97 7.88 2d8qA9 TRP 36 HA -0.04 0.21 0.76 -0.75 4.62 4.81 2d8qA9 TRP 36 HB2 -0.13 0.07 -0.05 -0.04 3.23 3.08 2d8qA9 TRP 36 HB3 -0.07 -0.07 -0.17 -0.04 3.23 2.88 2d8qA9 TRP 36 HD1 -0.04 0.02 -0.04 -0.04 7.22 7.11 2d8qA9 TRP 36 HE1 -0.00 0.05 -0.06 -0.04 10.20 10.15 2d8qA9 TRP 36 HE3 0.00 -0.27 -0.18 -0.04 7.59 7.10 2d8qA9 TRP 36 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.35 2d8qA9 TRP 36 HZ3 0.01 -0.16 -0.17 -0.04 7.13 6.77 2d8qA9 TRP 36 HH2 0.01 -0.01 -0.09 -0.04 7.19 7.06 2d8qA9 TYR 37 H 0.27 0.35 -0.03 -0.55 8.29 8.34 2d8qA9 TYR 37 HA 0.14 -0.11 0.66 -0.75 4.56 4.50 2d8qA9 TYR 37 HB2 0.04 0.03 -0.13 -0.04 3.06 2.96 2d8qA9 TYR 37 HB3 0.07 0.01 0.04 -0.04 2.98 3.05 2d8qA9 TYR 37 HD2 0.04 -0.13 -0.18 -0.04 7.15 6.84 2d8qA9 TYR 37 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.60 2d8qA9 CYS 38 H 0.20 -0.01 0.16 -0.55 8.50 8.30 2d8qA9 CYS 38 HA 0.14 0.13 0.51 -0.75 4.58 4.61 2d8qA9 CYS 38 HB2 0.09 0.20 0.01 -0.04 2.97 3.22 2d8qA9 CYS 38 HB3 0.10 -0.01 0.06 -0.04 2.97 3.08 2d8qA9 CYS 39 H 0.16 -0.02 -0.09 -0.55 8.50 8.00 2d8qA9 CYS 39 HA 0.07 0.31 0.64 -0.75 4.58 4.85 2d8qA9 CYS 39 HB2 0.07 -0.08 -0.05 -0.04 2.97 2.86 2d8qA9 CYS 39 HB3 0.04 -0.10 0.16 -0.04 2.97 3.03 2d8qA9 ARG 40 H 0.02 0.26 0.14 -0.55 8.46 8.32 2d8qA9 ARG 40 HA -0.06 0.13 0.51 -0.75 4.34 4.16 2d8qA9 ARG 40 HB2 -0.04 0.10 0.08 -0.04 1.90 2.00 2d8qA9 ARG 40 HB3 -0.02 0.00 0.15 -0.04 1.80 1.88 2d8qA9 ARG 40 HG2 -0.07 -0.00 -0.31 -0.04 1.67 1.25 2d8qA9 ARG 40 HG3 -0.10 -0.00 -0.04 -0.04 1.67 1.48 2d8qA9 ARG 40 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 2d8qA9 ARG 40 HD3 -0.08 0.05 -0.06 -0.04 3.22 3.09 2d8qA9 GLU 41 H 0.00 0.15 0.01 -0.55 8.60 8.22 2d8qA9 GLU 41 HA -0.01 0.13 0.29 -0.75 4.29 3.94 2d8qA9 GLU 41 HB2 0.04 -0.07 0.01 -0.04 2.09 2.04 2d8qA9 GLU 41 HB3 0.05 0.08 -0.02 -0.04 1.99 2.06 2d8qA9 GLU 41 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2d8qA9 GLU 41 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2d8qA9 CYS 42 H 0.04 -0.01 -1.10 -0.55 8.50 6.88 2d8qA9 CYS 42 HA -0.03 0.16 0.68 -0.75 4.58 4.64 2d8qA9 CYS 42 HB2 0.19 0.09 0.11 -0.04 2.97 3.31 2d8qA9 CYS 42 HB3 0.31 -0.04 0.05 -0.04 2.97 3.24 2d8qA9 GLN 43 H -0.12 0.28 0.13 -0.55 8.47 8.22 2d8qA9 GLN 43 HA -0.94 0.04 0.26 -0.75 4.36 2.96 2d8qA9 GLN 43 HB2 -0.62 -0.01 0.03 -0.04 2.15 1.51 2d8qA9 GLN 43 HB3 -0.36 0.03 0.13 -0.04 2.02 1.78 2d8qA9 GLN 43 HG2 -0.17 -0.06 -0.02 -0.04 2.40 2.11 2d8qA9 GLN 43 HG3 -0.19 0.10 -0.06 -0.04 2.39 2.20 2d8qA9 GLN 43 HE21 -0.20 -0.02 -0.09 -0.04 6.97 6.62 2d8qA9 GLN 43 HE22 -0.35 0.05 -0.12 -0.04 7.69 7.23 2d8qA9 VAL 44 H -0.13 0.46 -0.58 -0.55 8.24 7.44 2d8qA9 VAL 44 HA -0.15 0.11 0.51 -0.75 4.13 3.85 2d8qA9 VAL 44 HB -0.14 -0.05 -0.08 -0.04 2.12 1.82 2d8qA9 VAL 44 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2d8qA9 VAL 44 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.73 2d8qA9 LYS 45 H -0.11 0.19 -0.17 -0.55 8.42 7.78 2d8qA9 LYS 45 HA -0.05 0.07 0.51 -0.75 4.32 4.09 2d8qA9 LYS 45 HB2 -0.35 0.01 0.39 -0.04 1.87 1.87 2d8qA9 LYS 45 HB3 -0.45 -0.03 0.06 -0.04 1.79 1.33 2d8qA9 LYS 45 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2d8qA9 LYS 45 HG3 -0.03 0.14 0.18 -0.04 1.46 1.71 2d8qA9 LYS 45 HD2 0.22 -0.06 0.03 -0.04 1.69 1.83 2d8qA9 LYS 45 HD3 0.17 -0.01 0.03 -0.04 1.68 1.83 2d8qA9 LYS 45 HE2 0.05 0.02 0.05 -0.04 2.99 3.07 2d8qA9 LYS 45 HE3 0.12 -0.04 -0.01 -0.04 2.99 3.02 2d8qA9 HIS 46 H -0.30 0.64 0.06 -0.55 8.41 8.27 2d8qA9 HIS 46 HA -0.12 0.11 0.54 -0.75 4.63 4.42 2d8qA9 HIS 46 HB2 -0.51 -0.04 0.10 -0.04 3.26 2.78 2d8qA9 HIS 46 HB3 0.06 -0.01 0.07 -0.04 3.20 3.27 2d8qA9 HIS 46 HD2 0.13 0.04 0.02 -0.04 6.97 7.11 2d8qA9 HIS 46 HE1 0.12 0.06 -0.02 -0.04 7.75 7.87 2d8qA9 TRP 47 H 0.14 0.46 -1.10 -0.55 7.97 6.92 2d8qA9 TRP 47 HA -0.05 0.09 0.68 -0.75 4.62 4.59 2d8qA9 TRP 47 HB2 -0.10 0.29 0.13 -0.04 3.23 3.51 2d8qA9 TRP 47 HB3 -0.07 0.18 0.11 -0.04 3.23 3.41 2d8qA9 TRP 47 HD1 -0.04 0.02 -0.13 -0.04 7.22 7.03 2d8qA9 TRP 47 HE1 -0.05 0.02 -0.07 -0.04 10.20 10.06 2d8qA9 TRP 47 HE3 0.04 0.08 -0.02 -0.04 7.59 7.64 2d8qA9 TRP 47 HZ2 -0.06 0.04 -0.06 -0.04 7.44 7.32 2d8qA9 TRP 47 HZ3 0.01 -0.09 -0.11 -0.04 7.13 6.90 2d8qA9 TRP 47 HH2 -0.08 0.02 -0.11 -0.04 7.19 6.97 2d8qA9 GLU 48 H 0.11 0.29 0.08 -0.55 8.60 8.53 2d8qA9 GLU 48 HA -0.11 0.07 0.33 -0.75 4.29 3.83 2d8qA9 GLU 48 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 2d8qA9 GLU 48 HB3 0.05 0.05 0.17 -0.04 1.99 2.22 2d8qA9 GLU 48 HG2 0.07 0.08 0.09 -0.04 2.34 2.54 2d8qA9 GLU 48 HG3 0.02 0.00 -0.21 -0.04 2.34 2.10 2d8qA9 LYS 49 H -0.16 -0.05 -0.95 -0.55 8.42 6.71 2d8qA9 LYS 49 HA -0.14 0.21 0.81 -0.75 4.32 4.44 2d8qA9 LYS 49 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 2d8qA9 LYS 49 HB3 -0.32 -0.03 0.03 -0.04 1.79 1.44 2d8qA9 LYS 49 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.22 2d8qA9 LYS 49 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2d8qA9 LYS 49 HD2 0.10 0.02 -0.03 -0.04 1.69 1.73 2d8qA9 LYS 49 HD3 0.22 -0.02 -0.03 -0.04 1.68 1.82 2d8qA9 LYS 49 HE2 0.42 0.02 -0.03 -0.04 2.99 3.36 2d8qA9 LYS 49 HE3 0.12 -0.02 -0.05 -0.04 2.99 3.00 2d8qA9 HIS 50 H -0.35 0.23 0.00 -0.55 8.41 7.75 2d8qA9 HIS 50 HA -0.20 0.02 0.30 -0.75 4.63 3.99 2d8qA9 HIS 50 HB2 -0.11 0.02 0.18 -0.04 3.26 3.32 2d8qA9 HIS 50 HB3 -0.17 0.05 0.19 -0.04 3.20 3.23 2d8qA9 HIS 50 HD2 0.39 0.03 -0.07 -0.04 6.97 7.27 2d8qA9 HIS 50 HE1 0.10 0.00 0.04 -0.04 7.75 7.85 2d8qA9 GLY 51 H -0.83 0.60 -0.58 -0.55 8.43 7.07 2d8qA9 GLY 51 HA2 -1.53 -0.04 0.30 -0.51 4.01 2.24 2d8qA9 GLY 51 HA3 -1.09 0.07 0.20 -0.51 4.01 2.67 2d8qA9 LYS 52 H -0.36 0.38 -0.11 -0.55 8.42 7.78 2d8qA9 LYS 52 HA -0.18 0.03 0.39 -0.75 4.32 3.80 2d8qA9 LYS 52 HB2 -0.10 -0.04 0.11 -0.04 1.87 1.79 2d8qA9 LYS 52 HB3 -0.15 0.01 0.16 -0.04 1.79 1.76 2d8qA9 LYS 52 HG2 -0.13 0.23 0.04 -0.04 1.46 1.55 2d8qA9 LYS 52 HG3 -0.11 0.04 -0.39 -0.04 1.46 0.96 2d8qA9 LYS 52 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 2d8qA9 LYS 52 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.56 2d8qA9 LYS 52 HE2 -0.04 0.01 -0.13 -0.04 2.99 2.80 2d8qA9 LYS 52 HE3 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2d8qA9 THR 53 H -0.29 0.30 -0.68 -0.55 8.28 7.06 2d8qA9 THR 53 HA -0.09 0.14 0.80 -0.75 4.39 4.49 2d8qA9 THR 53 HB 0.00 -0.02 0.09 -0.04 4.32 4.36 2d8qA9 THR 53 HG23 0.03 -0.03 0.10 -0.04 1.22 1.28 2d8qA9 CYS 54 H -0.31 0.64 -0.26 -0.55 8.50 8.01 2d8qA9 CYS 54 HA -0.18 0.01 0.95 -0.75 4.58 4.60 2d8qA9 CYS 54 HB2 -1.09 0.01 -0.19 -0.04 2.97 1.66 2d8qA9 CYS 54 HB3 -0.48 0.08 0.09 -0.04 2.97 2.62 2d8qA9 VAL 55 H -0.02 0.12 0.11 -0.55 8.24 7.90 2d8qA9 VAL 55 HA -0.01 0.20 0.90 -0.75 4.13 4.47 2d8qA9 VAL 55 HB -0.02 0.04 -0.15 -0.04 2.12 1.95 2d8qA9 VAL 55 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2d8qA9 VAL 55 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.85 2d8qA9 LEU 56 H 0.02 0.16 0.09 -0.55 8.37 8.09 2d8qA9 LEU 56 HA 0.03 0.42 0.77 -0.75 4.35 4.81 2d8qA9 LEU 56 HB2 0.03 -0.02 0.04 -0.04 1.64 1.66 2d8qA9 LEU 56 HB3 0.02 -0.02 0.18 -0.04 1.64 1.78 2d8qA9 LEU 56 HG 0.01 -0.03 -0.29 -0.04 1.64 1.29 2d8qA9 LEU 56 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2d8qA9 LEU 56 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2d8qA9 ALA 57 H 0.02 0.43 0.22 -0.55 8.40 8.51 2d8qA9 ALA 57 HA 0.01 0.13 0.83 -0.75 4.34 4.56 2d8qA9 ALA 57 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 2d8qA9 ALA 58 H 0.00 0.38 0.07 -0.55 8.40 8.30 2d8qA9 ALA 58 HA -0.00 0.06 0.38 -0.75 4.34 4.02 2d8qA9 ALA 58 HB3 -0.00 0.02 -0.14 -0.04 1.41 1.25 2d8qA9 GLN 59 H -0.00 0.14 0.08 -0.55 8.47 8.14 2d8qA9 GLN 59 HA -0.00 -0.07 0.37 -0.75 4.36 3.91 2d8qA9 GLN 59 HB2 -0.00 0.02 0.18 -0.04 2.15 2.30 2d8qA9 GLN 59 HB3 -0.00 0.02 0.07 -0.04 2.02 2.06 2d8qA9 GLN 59 HG2 -0.00 -0.02 0.11 -0.04 2.40 2.45 2d8qA9 GLN 59 HG3 -0.00 0.03 0.07 -0.04 2.39 2.44 2d8qA9 GLN 59 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2d8qA9 GLN 59 HE22 -0.00 0.01 0.02 -0.04 7.69 7.67 2d8qA9 GLY 60 H -0.00 -0.06 0.27 -0.55 8.43 8.10 2d8qA9 GLY 60 HA2 -0.00 -0.04 0.31 -0.51 4.01 3.77 2d8qA9 GLY 60 HA3 0.00 0.18 0.59 -0.51 4.01 4.27 2d8qA9 ASP 61 H 0.00 -0.02 0.20 -0.55 8.40 8.04 2d8qA9 ASP 61 HA 0.00 0.18 0.50 -0.75 4.63 4.55 2d8qA9 ASP 61 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 2d8qA9 ASP 61 HB3 0.00 -0.12 0.14 -0.04 2.70 2.68 2d8qA9 ARG 62 H -0.00 -0.03 0.01 -0.55 8.46 7.89 2d8qA9 ARG 62 HA -0.00 0.01 0.26 -0.75 4.34 3.85 2d8qA9 ARG 62 HB2 -0.00 -0.02 -0.32 -0.04 1.90 1.51 2d8qA9 ARG 62 HB3 -0.00 0.21 0.21 -0.04 1.80 2.19 2d8qA9 ARG 62 HG2 -0.00 0.03 0.01 -0.04 1.67 1.67 2d8qA9 ARG 62 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 2d8qA9 ARG 62 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.16 2d8qA9 ARG 62 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 2d8qA9 ALA 63 H -0.00 -0.08 -0.06 -0.55 8.40 7.72 2d8qA9 ALA 63 HA -0.00 -0.02 0.30 -0.75 4.34 3.87 2d8qA9 ALA 63 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2d8qA9 LYS 64 H -0.00 0.01 0.19 -0.55 8.42 8.07 2d8qA9 LYS 64 HA -0.00 0.07 0.38 -0.75 4.32 4.02 2d8qA9 LYS 64 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 2d8qA9 LYS 64 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 2d8qA9 LYS 64 HG2 -0.00 0.00 0.16 -0.04 1.46 1.58 2d8qA9 LYS 64 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 2d8qA9 LYS 64 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.67 2d8qA9 LYS 64 HD3 -0.00 0.07 0.08 -0.04 1.68 1.79 2d8qA9 LYS 64 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 2d8qA9 LYS 64 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2d8qA9 SER 65 H -0.00 0.14 0.09 -0.55 8.46 8.14 2d8qA9 SER 65 HA -0.00 -0.01 0.47 -0.75 4.49 4.20 2d8qA9 SER 65 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.90 2d8qA9 SER 65 HB3 -0.00 0.32 -0.21 -0.04 3.93 4.00 2d8qA9 GLY 66 H -0.00 0.24 0.15 -0.55 8.43 8.27 2d8qA9 GLY 66 HA2 -0.00 0.09 0.53 -0.51 4.01 4.11 2d8qA9 GLY 66 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2d8qA9 PRO 67 HA -0.00 0.05 0.43 -0.51 4.44 4.41 2d8qA9 PRO 67 HB2 -0.00 0.12 0.13 -0.04 2.28 2.49 2d8qA9 PRO 67 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.11 2d8qA9 PRO 67 HG2 -0.00 0.07 -0.02 -0.04 2.03 2.04 2d8qA9 PRO 67 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2d8qA9 PRO 67 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2d8qA9 PRO 67 HD3 -0.00 0.12 0.16 -0.04 3.65 3.88 2d8qA9 SER 68 H -0.00 0.06 0.17 -0.55 8.46 8.14 2d8qA9 SER 68 HA -0.00 0.16 0.73 -0.75 4.49 4.62 2d8qA9 SER 68 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2d8qA9 SER 68 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2d8qA9 SER 69 H -0.00 0.10 0.15 -0.55 8.46 8.16 2d8qA9 SER 69 HA -0.00 0.15 0.71 -0.75 4.49 4.59 2d8qA9 SER 69 HB2 -0.00 -0.06 0.11 -0.04 3.95 3.96 2d8qA9 SER 69 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2d8qA9 GLY 70 H -0.00 0.07 0.06 -0.55 8.43 8.01 2d8qA9 GLY 70 HA2 -0.00 0.21 0.48 -0.51 4.01 4.19 2d8qA9 GLY 70 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74