============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 10 1.040 3.910 2.629 -4.974 -99.200 -91.000 TRP6 10 1.020 4.236 4.811 -4.039 -99.200 -91.000 HIS 19 0.900 4.025 9.336 -3.548 -99.200 -91.000 TRP 27 1.040 -3.217 8.802 -5.269 -99.200 -91.000 TRP6 27 1.020 -2.218 7.895 -7.246 -99.200 -91.000 HIS 32 0.900 -1.742 1.657 7.616 -99.200 -91.000 HIS 36 0.900 3.842 -4.242 4.561 -99.200 -91.000 HIS 41 0.900 9.868 -7.987 -7.133 -99.200 -91.000 TRP 42 1.040 11.500 -3.061 0.064 -99.200 -91.000 TRP6 42 1.020 10.885 -2.853 2.368 -99.200 -91.000 PHE 45 1.000 1.228 -6.117 0.972 -99.200 -91.000 TYR 47 0.840 -1.842 -2.155 6.188 -99.200 -91.000 PHE 48 1.000 -8.715 -1.128 0.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk8A2 LEU 1 HA 0.06 -0.05 0.18 -0.75 4.35 3.79 1bk8A2 LEU 1 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.60 1bk8A2 LEU 1 HB3 0.05 -0.04 -0.11 -0.04 1.64 1.50 1bk8A2 LEU 1 HG 0.03 -0.02 -0.01 -0.04 1.64 1.61 1bk8A2 LEU 1 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1bk8A2 LEU 1 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 1bk8A2 CYS 2 H 0.10 0.11 -0.04 -0.55 8.50 8.12 1bk8A2 CYS 2 HA 0.18 -0.05 -0.08 -0.75 4.58 3.88 1bk8A2 CYS 2 HB2 0.21 0.01 0.10 -0.04 2.97 3.25 1bk8A2 CYS 2 HB3 0.33 -0.02 -0.10 -0.04 2.97 3.14 1bk8A2 ASN 3 H 0.15 0.27 0.22 -0.55 8.53 8.63 1bk8A2 ASN 3 HA 0.06 0.13 0.37 -0.75 4.76 4.57 1bk8A2 ASN 3 HB2 0.06 0.19 0.16 -0.04 2.88 3.25 1bk8A2 ASN 3 HB3 0.15 -0.42 0.35 -0.04 2.79 2.83 1bk8A2 ASN 3 HD21 -0.00 0.03 0.00 -0.04 7.03 7.02 1bk8A2 ASN 3 HD22 -0.07 -0.00 -0.04 -0.04 7.74 7.59 1bk8A2 GLU 4 H 0.05 0.40 0.34 -0.55 8.60 8.84 1bk8A2 GLU 4 HA -0.38 0.14 0.64 -0.75 4.29 3.94 1bk8A2 GLU 4 HB2 -0.16 -0.01 0.03 -0.04 2.09 1.90 1bk8A2 GLU 4 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 1bk8A2 GLU 4 HG2 0.06 -0.01 -0.31 -0.04 2.34 2.05 1bk8A2 GLU 4 HG3 -0.56 0.01 -0.12 -0.04 2.34 1.63 1bk8A2 ARG 5 H -0.05 0.75 0.43 -0.55 8.46 9.03 1bk8A2 ARG 5 HA 0.00 0.11 0.62 -0.75 4.34 4.32 1bk8A2 ARG 5 HB2 -0.13 0.02 0.09 -0.04 1.90 1.83 1bk8A2 ARG 5 HB3 -0.09 0.03 -0.12 -0.04 1.80 1.57 1bk8A2 ARG 5 HG2 0.02 0.06 -0.05 -0.04 1.67 1.66 1bk8A2 ARG 5 HG3 0.05 0.01 -0.00 -0.04 1.67 1.68 1bk8A2 ARG 5 HD2 -0.43 -0.04 -0.05 -0.04 3.22 2.66 1bk8A2 ARG 5 HD3 -0.26 0.01 -0.05 -0.04 3.22 2.88 1bk8A2 PRO 6 HA -1.86 0.02 0.38 -0.51 4.44 2.46 1bk8A2 PRO 6 HB2 -0.30 0.11 -0.09 -0.04 2.28 1.95 1bk8A2 PRO 6 HB3 -0.53 -0.01 0.10 -0.04 2.02 1.54 1bk8A2 PRO 6 HG2 -0.20 0.06 0.04 -0.04 2.03 1.88 1bk8A2 PRO 6 HG3 -0.52 0.02 0.05 -0.04 2.03 1.53 1bk8A2 PRO 6 HD2 -0.19 0.13 0.17 -0.04 3.68 3.74 1bk8A2 PRO 6 HD3 -0.13 0.14 0.14 -0.04 3.65 3.76 1bk8A2 SER 7 H -0.37 0.03 0.09 -0.55 8.46 7.67 1bk8A2 SER 7 HA -0.02 -0.02 0.46 -0.75 4.49 4.15 1bk8A2 SER 7 HB2 0.07 0.10 -0.20 -0.04 3.95 3.88 1bk8A2 SER 7 HB3 0.04 -0.08 0.21 -0.04 3.93 4.06 1bk8A2 GLN 8 H 0.05 0.04 0.20 -0.55 8.47 8.21 1bk8A2 GLN 8 HA 0.03 0.19 0.73 -0.75 4.36 4.55 1bk8A2 GLN 8 HB2 0.15 -0.11 0.19 -0.04 2.15 2.34 1bk8A2 GLN 8 HB3 0.10 0.03 0.03 -0.04 2.02 2.14 1bk8A2 GLN 8 HG2 0.00 0.02 -0.06 -0.04 2.40 2.33 1bk8A2 GLN 8 HG3 0.05 0.16 -0.05 -0.04 2.39 2.51 1bk8A2 GLN 8 HE21 0.20 -0.03 -0.02 -0.04 6.97 7.08 1bk8A2 GLN 8 HE22 0.17 0.03 -0.04 -0.04 7.69 7.81 1bk8A2 THR 9 H 0.12 0.09 0.14 -0.55 8.28 8.09 1bk8A2 THR 9 HA 0.20 0.12 0.33 -0.75 4.39 4.29 1bk8A2 THR 9 HB 0.07 -0.00 -0.01 -0.04 4.32 4.34 1bk8A2 THR 9 HG23 0.40 -0.00 0.02 -0.04 1.22 1.60 1bk8A2 TRP 10 H 0.15 0.05 -0.05 -0.55 7.97 7.58 1bk8A2 TRP 10 HA -0.18 0.12 0.45 -0.75 4.62 4.25 1bk8A2 TRP 10 HB2 -0.25 0.03 0.09 -0.04 3.23 3.06 1bk8A2 TRP 10 HB3 -0.13 0.01 0.18 -0.04 3.23 3.25 1bk8A2 TRP 10 HD1 -0.06 -0.00 -0.29 -0.04 7.22 6.82 1bk8A2 TRP 10 HE1 -0.06 0.66 -0.32 -0.04 10.20 10.44 1bk8A2 TRP 10 HE3 -0.50 0.08 -0.07 -0.04 7.59 7.06 1bk8A2 TRP 10 HZ2 -0.13 0.05 0.00 -0.04 7.44 7.32 1bk8A2 TRP 10 HZ3 -1.12 0.05 -0.44 -0.04 7.13 5.58 1bk8A2 TRP 10 HH2 -0.43 -0.04 0.01 -0.04 7.19 6.69 1bk8A2 SER 11 H -0.03 0.64 -0.17 -0.55 8.46 8.35 1bk8A2 SER 11 HA 0.05 0.13 0.19 -0.75 4.49 4.11 1bk8A2 SER 11 HB2 -0.00 -0.07 0.20 -0.04 3.95 4.03 1bk8A2 SER 11 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1bk8A2 GLY 12 H 0.21 0.67 0.08 -0.55 8.43 8.84 1bk8A2 GLY 12 HA2 0.06 0.07 0.41 -0.51 4.01 4.03 1bk8A2 GLY 12 HA3 0.07 -0.01 0.27 -0.51 4.01 3.83 1bk8A2 ASN 13 H 0.19 0.14 0.14 -0.55 8.53 8.46 1bk8A2 ASN 13 HA 0.25 0.28 0.85 -0.75 4.76 5.38 1bk8A2 ASN 13 HB2 0.21 -0.01 0.09 -0.04 2.88 3.13 1bk8A2 ASN 13 HB3 0.20 0.02 0.10 -0.04 2.79 3.07 1bk8A2 ASN 13 HD21 0.17 0.51 -0.09 -0.04 7.03 7.58 1bk8A2 ASN 13 HD22 0.20 -0.13 0.05 -0.04 7.74 7.82 1bk8A2 CYS 14 H 0.20 0.62 0.26 -0.55 8.50 9.03 1bk8A2 CYS 14 HA -0.43 -0.04 0.32 -0.75 4.58 3.67 1bk8A2 CYS 14 HB2 -0.04 0.03 -0.21 -0.04 2.97 2.72 1bk8A2 CYS 14 HB3 0.03 0.03 -0.10 -0.04 2.97 2.90 1bk8A2 GLY 15 H -0.12 -0.08 0.08 -0.55 8.43 7.76 1bk8A2 GLY 15 HA2 0.09 0.23 0.73 -0.51 4.01 4.55 1bk8A2 GLY 15 HA3 0.30 0.06 0.32 -0.51 4.01 4.18 1bk8A2 ASN 16 H -0.04 0.13 0.16 -0.55 8.53 8.24 1bk8A2 ASN 16 HA -0.09 0.21 0.63 -0.75 4.76 4.76 1bk8A2 ASN 16 HB2 0.06 0.21 -0.08 -0.04 2.88 3.03 1bk8A2 ASN 16 HB3 0.12 -0.09 0.12 -0.04 2.79 2.90 1bk8A2 ASN 16 HD21 0.01 0.10 0.03 -0.04 7.03 7.13 1bk8A2 ASN 16 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 1bk8A2 THR 17 H -0.13 0.32 0.13 -0.55 8.28 8.05 1bk8A2 THR 17 HA -0.26 0.04 0.40 -0.75 4.39 3.81 1bk8A2 THR 17 HB -0.11 0.07 0.14 -0.04 4.32 4.38 1bk8A2 THR 17 HG23 -0.05 0.05 0.02 -0.04 1.22 1.20 1bk8A2 ALA 18 H -0.04 0.08 -0.20 -0.55 8.40 7.69 1bk8A2 ALA 18 HA -0.00 0.16 0.55 -0.75 4.34 4.29 1bk8A2 ALA 18 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1bk8A2 HIS 19 H 0.09 0.05 -0.24 -0.55 8.41 7.77 1bk8A2 HIS 19 HA 0.07 0.09 0.39 -0.75 4.63 4.42 1bk8A2 HIS 19 HB2 0.14 -0.00 0.11 -0.04 3.26 3.46 1bk8A2 HIS 19 HB3 0.27 0.03 0.15 -0.04 3.20 3.61 1bk8A2 HIS 19 HD2 0.09 -0.09 0.09 -0.04 6.97 7.01 1bk8A2 HIS 19 HE1 -0.12 0.05 -0.03 -0.04 7.75 7.62 1bk8A2 CYS 20 H -0.33 0.47 -0.09 -0.55 8.50 8.01 1bk8A2 CYS 20 HA -0.47 0.05 0.36 -0.75 4.58 3.76 1bk8A2 CYS 20 HB2 -0.85 -0.07 0.02 -0.04 2.97 2.03 1bk8A2 CYS 20 HB3 -0.31 0.12 0.09 -0.04 2.97 2.83 1bk8A2 ASP 21 H -0.07 0.56 -0.28 -0.55 8.40 8.06 1bk8A2 ASP 21 HA -0.02 -0.08 0.34 -0.75 4.63 4.12 1bk8A2 ASP 21 HB2 0.03 0.16 0.17 -0.04 2.71 3.03 1bk8A2 ASP 21 HB3 0.02 0.15 0.25 -0.04 2.70 3.08 1bk8A2 LYS 22 H 0.06 0.54 -0.11 -0.55 8.42 8.36 1bk8A2 LYS 22 HA 0.08 0.01 0.54 -0.75 4.32 4.20 1bk8A2 LYS 22 HB2 0.23 0.12 0.19 -0.04 1.87 2.38 1bk8A2 LYS 22 HB3 0.15 -0.03 0.07 -0.04 1.79 1.94 1bk8A2 LYS 22 HG2 0.08 -0.01 0.07 -0.04 1.46 1.55 1bk8A2 LYS 22 HG3 0.10 0.19 0.05 -0.04 1.46 1.76 1bk8A2 LYS 22 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 1bk8A2 LYS 22 HD3 0.03 -0.04 -0.01 -0.04 1.68 1.61 1bk8A2 LYS 22 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1bk8A2 LYS 22 HE3 0.10 0.01 -0.00 -0.04 2.99 3.06 1bk8A2 GLN 23 H -0.02 0.71 -0.14 -0.55 8.47 8.47 1bk8A2 GLN 23 HA -0.53 -0.03 0.32 -0.75 4.36 3.37 1bk8A2 GLN 23 HB2 -0.15 0.01 0.13 -0.04 2.15 2.10 1bk8A2 GLN 23 HB3 -1.11 -0.05 0.14 -0.04 2.02 0.96 1bk8A2 GLN 23 HG2 -1.20 -0.03 -0.06 -0.04 2.40 1.07 1bk8A2 GLN 23 HG3 -0.26 0.15 0.00 -0.04 2.39 2.25 1bk8A2 GLN 23 HE21 -0.87 -0.08 -0.10 -0.04 6.97 5.88 1bk8A2 GLN 23 HE22 -1.27 0.06 -0.11 -0.04 7.69 6.34 1bk8A2 CYS 24 H 0.00 0.33 -0.93 -0.55 8.50 7.35 1bk8A2 CYS 24 HA -0.03 0.03 0.73 -0.75 4.58 4.56 1bk8A2 CYS 24 HB2 -0.03 0.05 -0.15 -0.04 2.97 2.80 1bk8A2 CYS 24 HB3 -0.08 0.01 -0.22 -0.04 2.97 2.64 1bk8A2 GLN 25 H 0.02 0.54 0.19 -0.55 8.47 8.68 1bk8A2 GLN 25 HA 0.00 0.26 0.60 -0.75 4.36 4.46 1bk8A2 GLN 25 HB2 0.05 -0.04 0.21 -0.04 2.15 2.34 1bk8A2 GLN 25 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1bk8A2 GLN 25 HG2 0.03 0.13 0.07 -0.04 2.40 2.59 1bk8A2 GLN 25 HG3 0.04 -0.18 -0.17 -0.04 2.39 2.04 1bk8A2 GLN 25 HE21 0.04 -0.08 0.09 -0.04 6.97 6.99 1bk8A2 GLN 25 HE22 0.08 -0.19 0.14 -0.04 7.69 7.68 1bk8A2 ASP 26 H 0.12 0.48 0.26 -0.55 8.40 8.71 1bk8A2 ASP 26 HA 0.12 0.07 0.27 -0.75 4.63 4.34 1bk8A2 ASP 26 HB2 0.35 -0.02 0.10 -0.04 2.71 3.10 1bk8A2 ASP 26 HB3 0.25 0.00 0.01 -0.04 2.70 2.92 1bk8A2 TRP 27 H 0.44 0.14 -0.11 -0.55 7.97 7.88 1bk8A2 TRP 27 HA 0.02 0.11 0.37 -0.75 4.62 4.37 1bk8A2 TRP 27 HB2 0.05 -0.11 -0.05 -0.04 3.23 3.08 1bk8A2 TRP 27 HB3 0.03 0.05 -0.02 -0.04 3.23 3.25 1bk8A2 TRP 27 HD1 0.06 -0.06 -0.17 -0.04 7.22 7.01 1bk8A2 TRP 27 HE1 0.08 -0.01 -0.08 -0.04 10.20 10.15 1bk8A2 TRP 27 HE3 0.02 0.01 -0.02 -0.04 7.59 7.56 1bk8A2 TRP 27 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.36 1bk8A2 TRP 27 HZ3 -0.05 0.08 -0.02 -0.04 7.13 7.09 1bk8A2 TRP 27 HH2 -0.10 0.01 -0.03 -0.04 7.19 7.03 1bk8A2 GLU 28 H 0.24 -0.01 -0.31 -0.55 8.60 7.98 1bk8A2 GLU 28 HA 0.18 0.01 -0.19 -0.75 4.29 3.52 1bk8A2 GLU 28 HB2 0.15 -0.05 0.09 -0.04 2.09 2.24 1bk8A2 GLU 28 HB3 -0.04 0.01 0.15 -0.04 1.99 2.07 1bk8A2 GLU 28 HG2 0.24 -0.08 -0.03 -0.04 2.34 2.42 1bk8A2 GLU 28 HG3 0.08 0.10 -0.35 -0.04 2.34 2.13 1bk8A2 LYS 29 H -0.08 0.46 0.17 -0.55 8.42 8.42 1bk8A2 LYS 29 HA -0.03 0.16 0.26 -0.75 4.32 3.95 1bk8A2 LYS 29 HB2 0.04 0.01 0.50 -0.04 1.87 2.38 1bk8A2 LYS 29 HB3 0.01 -0.09 0.22 -0.04 1.79 1.89 1bk8A2 LYS 29 HG2 0.05 0.22 -0.29 -0.04 1.46 1.40 1bk8A2 LYS 29 HG3 0.04 -0.12 0.06 -0.04 1.46 1.40 1bk8A2 LYS 29 HD2 0.03 -0.12 0.00 -0.04 1.69 1.56 1bk8A2 LYS 29 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1bk8A2 LYS 29 HE2 0.03 -0.08 -0.01 -0.04 2.99 2.90 1bk8A2 LYS 29 HE3 0.03 -0.12 -0.00 -0.04 2.99 2.86 1bk8A2 ALA 30 H -0.18 0.53 0.20 -0.55 8.40 8.41 1bk8A2 ALA 30 HA -0.37 0.17 0.87 -0.75 4.34 4.26 1bk8A2 ALA 30 HB3 -0.70 -0.03 -0.17 -0.04 1.41 0.47 1bk8A2 SER 31 H 0.02 0.55 0.49 -0.55 8.46 8.97 1bk8A2 SER 31 HA 0.04 0.03 0.41 -0.75 4.49 4.21 1bk8A2 SER 31 HB2 0.18 0.05 0.16 -0.04 3.95 4.29 1bk8A2 SER 31 HB3 0.09 -0.06 0.06 -0.04 3.93 3.98 1bk8A2 HIS 32 H 0.10 0.31 0.04 -0.55 8.41 8.32 1bk8A2 HIS 32 HA -0.01 0.12 0.27 -0.75 4.63 4.26 1bk8A2 HIS 32 HB2 -0.06 -0.04 0.22 -0.04 3.26 3.35 1bk8A2 HIS 32 HB3 -0.06 0.11 -0.08 -0.04 3.20 3.13 1bk8A2 HIS 32 HD2 -0.12 -0.06 -0.14 -0.04 6.97 6.60 1bk8A2 HIS 32 HE1 -0.61 -0.03 -0.22 -0.04 7.75 6.84 1bk8A2 GLY 33 H 0.02 0.18 0.22 -0.55 8.43 8.31 1bk8A2 GLY 33 HA2 -0.04 0.26 0.84 -0.51 4.01 4.56 1bk8A2 GLY 33 HA3 -0.07 0.02 0.10 -0.51 4.01 3.56 1bk8A2 ALA 34 H 0.01 0.80 0.19 -0.55 8.40 8.86 1bk8A2 ALA 34 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 1bk8A2 ALA 34 HB3 0.19 0.06 0.01 -0.04 1.41 1.63 1bk8A2 CYS 35 H -0.06 0.03 0.15 -0.55 8.50 8.08 1bk8A2 CYS 35 HA -0.12 0.20 0.69 -0.75 4.58 4.60 1bk8A2 CYS 35 HB2 0.01 -0.04 0.06 -0.04 2.97 2.96 1bk8A2 CYS 35 HB3 0.27 0.06 -0.14 -0.04 2.97 3.11 1bk8A2 HIS 36 H 0.10 0.71 0.32 -0.55 8.41 8.99 1bk8A2 HIS 36 HA -0.11 0.08 0.61 -0.75 4.63 4.45 1bk8A2 HIS 36 HB2 -0.33 -0.01 -0.09 -0.04 3.26 2.79 1bk8A2 HIS 36 HB3 -0.32 0.03 0.00 -0.04 3.20 2.87 1bk8A2 HIS 36 HD2 -2.02 -0.02 -0.10 -0.04 6.97 4.79 1bk8A2 HIS 36 HE1 0.14 -0.05 -0.18 -0.04 7.75 7.63 1bk8A2 LYS 37 H -1.15 0.17 0.10 -0.55 8.42 6.99 1bk8A2 LYS 37 HA -0.92 0.14 0.40 -0.75 4.32 3.18 1bk8A2 LYS 37 HB2 -3.03 -0.01 -0.02 -0.04 1.87 -1.23 1bk8A2 LYS 37 HB3 -0.91 0.03 0.08 -0.04 1.79 0.94 1bk8A2 LYS 37 HG2 -0.44 -0.09 -0.30 -0.04 1.46 0.58 1bk8A2 LYS 37 HG3 -0.72 0.03 -0.34 -0.04 1.46 0.39 1bk8A2 LYS 37 HD2 -0.24 0.02 -0.06 -0.04 1.69 1.36 1bk8A2 LYS 37 HD3 -0.17 -0.04 -0.09 -0.04 1.68 1.34 1bk8A2 LYS 37 HE2 0.18 0.05 -0.10 -0.04 2.99 3.08 1bk8A2 LYS 37 HE3 0.33 -0.00 -0.06 -0.04 2.99 3.22 1bk8A2 ARG 38 H -0.19 0.79 0.25 -0.55 8.46 8.76 1bk8A2 ARG 38 HA -0.10 0.08 0.77 -0.75 4.34 4.34 1bk8A2 ARG 38 HB2 0.06 0.03 -0.19 -0.04 1.90 1.75 1bk8A2 ARG 38 HB3 0.11 0.08 0.16 -0.04 1.80 2.11 1bk8A2 ARG 38 HG2 0.18 0.02 -0.01 -0.04 1.67 1.81 1bk8A2 ARG 38 HG3 0.06 0.01 -0.09 -0.04 1.67 1.60 1bk8A2 ARG 38 HD2 -0.02 0.04 0.02 -0.04 3.22 3.22 1bk8A2 ARG 38 HD3 0.05 0.02 0.00 -0.04 3.22 3.26 1bk8A2 GLU 39 H -0.05 0.19 0.12 -0.55 8.60 8.31 1bk8A2 GLU 39 HA -0.03 0.05 0.32 -0.75 4.29 3.87 1bk8A2 GLU 39 HB2 0.15 0.13 0.09 -0.04 2.09 2.42 1bk8A2 GLU 39 HB3 0.06 0.03 0.18 -0.04 1.99 2.22 1bk8A2 GLU 39 HG2 0.04 -0.03 -0.19 -0.04 2.34 2.12 1bk8A2 GLU 39 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1bk8A2 ASN 40 H -0.14 0.03 -0.30 -0.55 8.53 7.57 1bk8A2 ASN 40 HA -0.19 -0.03 0.14 -0.75 4.76 3.92 1bk8A2 ASN 40 HB2 -0.13 -0.06 -0.19 -0.04 2.88 2.47 1bk8A2 ASN 40 HB3 -0.31 0.20 0.11 -0.04 2.79 2.76 1bk8A2 ASN 40 HD21 -0.11 0.04 0.04 -0.04 7.03 6.96 1bk8A2 ASN 40 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.69 1bk8A2 HIS 41 H -0.10 0.52 -0.48 -0.55 8.41 7.80 1bk8A2 HIS 41 HA 0.09 0.11 0.84 -0.75 4.63 4.93 1bk8A2 HIS 41 HB2 0.02 0.15 0.14 -0.04 3.26 3.52 1bk8A2 HIS 41 HB3 0.07 -0.01 -0.05 -0.04 3.20 3.16 1bk8A2 HIS 41 HD2 0.08 -0.05 0.02 -0.04 6.97 6.96 1bk8A2 HIS 41 HE1 0.02 -0.05 0.00 -0.04 7.75 7.69 1bk8A2 TRP 42 H 0.37 0.20 0.08 -0.55 7.97 8.08 1bk8A2 TRP 42 HA 0.06 0.20 0.45 -0.75 4.62 4.58 1bk8A2 TRP 42 HB2 0.03 0.03 0.16 -0.04 3.23 3.41 1bk8A2 TRP 42 HB3 -0.02 -0.07 -0.08 -0.04 3.23 3.02 1bk8A2 TRP 42 HD1 0.01 0.07 -0.08 -0.04 7.22 7.19 1bk8A2 TRP 42 HE1 -0.00 0.05 -0.07 -0.04 10.20 10.13 1bk8A2 TRP 42 HE3 -0.02 -0.05 -0.41 -0.04 7.59 7.08 1bk8A2 TRP 42 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.40 1bk8A2 TRP 42 HZ3 0.03 0.19 -0.19 -0.04 7.13 7.12 1bk8A2 TRP 42 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 1bk8A2 LYS 43 H 0.14 0.74 0.43 -0.55 8.42 9.18 1bk8A2 LYS 43 HA 0.09 0.23 0.88 -0.75 4.32 4.76 1bk8A2 LYS 43 HB2 0.26 -0.04 0.03 -0.04 1.87 2.08 1bk8A2 LYS 43 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 1bk8A2 LYS 43 HG2 0.20 0.11 0.19 -0.04 1.46 1.92 1bk8A2 LYS 43 HG3 0.09 -0.02 0.04 -0.04 1.46 1.53 1bk8A2 LYS 43 HD2 0.15 -0.12 -0.58 -0.04 1.69 1.11 1bk8A2 LYS 43 HD3 0.14 0.06 -0.07 -0.04 1.68 1.78 1bk8A2 LYS 43 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 1bk8A2 LYS 43 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1bk8A2 CYS 44 H -0.16 0.30 0.12 -0.55 8.50 8.20 1bk8A2 CYS 44 HA -0.25 -0.02 0.56 -0.75 4.58 4.11 1bk8A2 CYS 44 HB2 -1.13 -0.11 0.05 -0.04 2.97 1.74 1bk8A2 CYS 44 HB3 -0.45 0.08 0.17 -0.04 2.97 2.73 1bk8A2 PHE 45 H -0.04 0.58 0.22 -0.55 8.34 8.55 1bk8A2 PHE 45 HA -0.11 0.13 0.75 -0.75 4.62 4.63 1bk8A2 PHE 45 HB2 -0.44 0.14 0.11 -0.04 3.15 2.91 1bk8A2 PHE 45 HB3 -0.32 0.03 -0.10 -0.04 3.06 2.62 1bk8A2 PHE 45 HD2 -0.14 0.06 -0.28 -0.04 7.28 6.87 1bk8A2 PHE 45 HE2 -0.00 0.03 -0.09 -0.04 7.38 7.27 1bk8A2 PHE 45 HZ 0.01 -0.00 -0.06 -0.04 7.32 7.22 1bk8A2 CYS 46 H -0.02 0.79 0.32 -0.55 8.50 9.04 1bk8A2 CYS 46 HA 0.07 0.14 0.91 -0.75 4.58 4.95 1bk8A2 CYS 46 HB2 0.22 0.08 0.07 -0.04 2.97 3.31 1bk8A2 CYS 46 HB3 -0.08 -0.01 0.03 -0.04 2.97 2.87 1bk8A2 TYR 47 H 0.12 0.61 0.22 -0.55 8.29 8.69 1bk8A2 TYR 47 HA 0.16 0.23 0.54 -0.75 4.56 4.74 1bk8A2 TYR 47 HB2 -0.12 0.01 0.08 -0.04 3.06 2.99 1bk8A2 TYR 47 HB3 0.15 -0.04 -0.16 -0.04 2.98 2.89 1bk8A2 TYR 47 HD2 -0.17 0.04 -0.30 -0.04 7.15 6.68 1bk8A2 TYR 47 HE2 0.02 0.04 -0.19 -0.04 6.85 6.68 1bk8A2 PHE 48 H 0.42 0.75 0.14 -0.55 8.34 9.10 1bk8A2 PHE 48 HA 0.08 0.03 0.34 -0.75 4.62 4.31 1bk8A2 PHE 48 HB2 0.04 0.08 0.27 -0.04 3.15 3.49 1bk8A2 PHE 48 HB3 0.04 0.07 0.13 -0.04 3.06 3.27 1bk8A2 PHE 48 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 1bk8A2 PHE 48 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 1bk8A2 PHE 48 HZ 0.03 -0.03 -0.09 -0.04 7.32 7.18 1bk8A2 ASN 49 H 0.25 0.14 0.21 -0.55 8.53 8.58 1bk8A2 ASN 49 HA 0.13 0.10 0.17 -0.75 4.76 4.41 1bk8A2 ASN 49 HB2 0.10 0.16 0.27 -0.04 2.88 3.37 1bk8A2 ASN 49 HB3 0.08 0.08 0.22 -0.04 2.79 3.13 1bk8A2 ASN 49 HD21 0.08 0.03 0.04 -0.04 7.03 7.15 1bk8A2 ASN 49 HD22 0.09 -0.01 0.03 -0.04 7.74 7.81 1bk8A2 CYS 50 H 0.14 0.44 -0.64 -0.55 8.50 7.89 1bk8A2 CYS 50 HA 0.11 0.04 -0.01 -0.75 4.58 3.96 1bk8A2 CYS 50 HB2 0.21 -0.10 -0.25 -0.04 2.97 2.79 1bk8A2 CYS 50 HB3 0.13 0.07 -0.04 -0.04 2.97 3.10