============================================================================= 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 4.087 2.561 -4.942 -99.200 -91.000 TRP6 10 1.020 4.350 4.434 -3.474 -99.200 -91.000 HIS 19 0.900 3.002 8.786 -2.978 -99.200 -91.000 TRP 27 1.040 -3.224 8.403 -5.569 -99.200 -91.000 TRP6 27 1.020 -2.482 7.809 -7.766 -99.200 -91.000 HIS 32 0.900 -1.803 2.183 7.979 -99.200 -91.000 HIS 36 0.900 4.093 -3.956 4.689 -99.200 -91.000 HIS 41 0.900 9.411 -8.202 -6.959 -99.200 -91.000 TRP 42 1.040 11.730 -3.066 -0.234 -99.200 -91.000 TRP6 42 1.020 11.285 -2.662 2.081 -99.200 -91.000 PHE 45 1.000 0.853 -5.794 0.677 -99.200 -91.000 TYR 47 0.840 -1.730 -2.448 6.310 -99.200 -91.000 PHE 48 1.000 -7.980 -1.626 0.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk8A12 LEU 1 HA 0.06 -0.05 0.17 -0.75 4.35 3.77 1bk8A12 LEU 1 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 1bk8A12 LEU 1 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1bk8A12 LEU 1 HG 0.06 -0.03 -0.35 -0.04 1.64 1.28 1bk8A12 LEU 1 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1bk8A12 LEU 1 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1bk8A12 CYS 2 H 0.09 0.14 -0.05 -0.55 8.50 8.13 1bk8A12 CYS 2 HA 0.18 0.00 0.14 -0.75 4.58 4.14 1bk8A12 CYS 2 HB2 0.18 0.00 0.12 -0.04 2.97 3.22 1bk8A12 CYS 2 HB3 0.31 -0.02 -0.05 -0.04 2.97 3.16 1bk8A12 ASN 3 H 0.14 0.53 0.13 -0.55 8.53 8.78 1bk8A12 ASN 3 HA 0.07 0.06 0.46 -0.75 4.76 4.60 1bk8A12 ASN 3 HB2 0.11 -0.11 0.17 -0.04 2.88 3.01 1bk8A12 ASN 3 HB3 0.03 0.07 0.02 -0.04 2.79 2.87 1bk8A12 ASN 3 HD21 0.06 -0.13 -0.40 -0.04 7.03 6.52 1bk8A12 ASN 3 HD22 0.05 0.05 -0.08 -0.04 7.74 7.72 1bk8A12 GLU 4 H 0.02 0.15 0.24 -0.55 8.60 8.47 1bk8A12 GLU 4 HA -0.51 0.18 0.64 -0.75 4.29 3.84 1bk8A12 GLU 4 HB2 -0.06 0.02 0.07 -0.04 2.09 2.09 1bk8A12 GLU 4 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.05 1bk8A12 GLU 4 HG2 0.06 -0.00 -0.30 -0.04 2.34 2.06 1bk8A12 GLU 4 HG3 -0.24 0.00 -0.08 -0.04 2.34 1.98 1bk8A12 ARG 5 H 0.05 0.72 0.41 -0.55 8.46 9.09 1bk8A12 ARG 5 HA 0.09 0.11 0.60 -0.75 4.34 4.39 1bk8A12 ARG 5 HB2 0.05 -0.01 -0.20 -0.04 1.90 1.70 1bk8A12 ARG 5 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 1bk8A12 ARG 5 HG2 -0.11 -0.01 0.08 -0.04 1.67 1.59 1bk8A12 ARG 5 HG3 -0.05 0.12 0.09 -0.04 1.67 1.79 1bk8A12 ARG 5 HD2 -0.22 -0.02 -0.02 -0.04 3.22 2.92 1bk8A12 ARG 5 HD3 -0.29 -0.03 -0.10 -0.04 3.22 2.77 1bk8A12 PRO 6 HA -1.83 0.06 0.24 -0.51 4.44 2.40 1bk8A12 PRO 6 HB2 -0.49 0.14 0.04 -0.04 2.28 1.93 1bk8A12 PRO 6 HB3 -1.04 -0.01 0.06 -0.04 2.02 0.98 1bk8A12 PRO 6 HG2 -0.21 0.07 -0.13 -0.04 2.03 1.72 1bk8A12 PRO 6 HG3 -0.18 0.04 0.01 -0.04 2.03 1.86 1bk8A12 PRO 6 HD2 -0.14 0.11 0.14 -0.04 3.68 3.75 1bk8A12 PRO 6 HD3 -0.12 0.13 0.16 -0.04 3.65 3.78 1bk8A12 SER 7 H -0.52 0.40 0.28 -0.55 8.46 8.08 1bk8A12 SER 7 HA -0.14 -0.18 0.48 -0.75 4.49 3.90 1bk8A12 SER 7 HB2 0.01 0.22 0.04 -0.04 3.95 4.18 1bk8A12 SER 7 HB3 -0.27 -0.13 0.26 -0.04 3.93 3.75 1bk8A12 GLN 8 H -0.01 -0.04 0.21 -0.55 8.47 8.08 1bk8A12 GLN 8 HA -0.01 0.20 0.66 -0.75 4.36 4.46 1bk8A12 GLN 8 HB2 0.06 -0.05 0.08 -0.04 2.15 2.20 1bk8A12 GLN 8 HB3 0.03 0.02 -0.01 -0.04 2.02 2.02 1bk8A12 GLN 8 HG2 -0.04 0.02 -0.10 -0.04 2.40 2.24 1bk8A12 GLN 8 HG3 -0.03 0.18 -0.14 -0.04 2.39 2.36 1bk8A12 GLN 8 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1bk8A12 GLN 8 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 1bk8A12 THR 9 H 0.06 -0.03 0.09 -0.55 8.28 7.86 1bk8A12 THR 9 HA 0.16 0.18 0.45 -0.75 4.39 4.42 1bk8A12 THR 9 HB -0.03 0.04 -0.05 -0.04 4.32 4.24 1bk8A12 THR 9 HG23 0.37 0.03 -0.04 -0.04 1.22 1.54 1bk8A12 TRP 10 H 0.08 -0.02 -0.07 -0.55 7.97 7.41 1bk8A12 TRP 10 HA -0.26 0.08 0.29 -0.75 4.62 3.98 1bk8A12 TRP 10 HB2 -0.33 -0.04 0.06 -0.04 3.23 2.88 1bk8A12 TRP 10 HB3 -0.18 -0.02 0.15 -0.04 3.23 3.13 1bk8A12 TRP 10 HD1 -0.08 0.09 -0.23 -0.04 7.22 6.97 1bk8A12 TRP 10 HE1 -0.03 0.51 -0.42 -0.04 10.20 10.21 1bk8A12 TRP 10 HE3 -0.64 0.02 -0.07 -0.04 7.59 6.85 1bk8A12 TRP 10 HZ2 -0.05 -0.23 0.04 -0.04 7.44 7.16 1bk8A12 TRP 10 HZ3 -1.22 -0.05 -0.25 -0.04 7.13 5.56 1bk8A12 TRP 10 HH2 -0.11 0.06 0.04 -0.04 7.19 7.14 1bk8A12 SER 11 H -0.03 0.50 0.31 -0.55 8.46 8.69 1bk8A12 SER 11 HA 0.06 0.14 0.24 -0.75 4.49 4.18 1bk8A12 SER 11 HB2 0.00 -0.07 0.22 -0.04 3.95 4.06 1bk8A12 SER 11 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 1bk8A12 GLY 12 H 0.23 0.69 0.08 -0.55 8.43 8.89 1bk8A12 GLY 12 HA2 0.07 0.05 0.35 -0.51 4.01 3.97 1bk8A12 GLY 12 HA3 0.07 0.00 0.34 -0.51 4.01 3.91 1bk8A12 ASN 13 H 0.17 0.09 0.15 -0.55 8.53 8.39 1bk8A12 ASN 13 HA 0.26 0.30 0.75 -0.75 4.76 5.32 1bk8A12 ASN 13 HB2 0.20 0.02 0.11 -0.04 2.88 3.17 1bk8A12 ASN 13 HB3 0.18 -0.03 0.08 -0.04 2.79 2.98 1bk8A12 ASN 13 HD21 0.16 -0.07 -0.21 -0.04 7.03 6.87 1bk8A12 ASN 13 HD22 0.20 0.04 0.06 -0.04 7.74 7.99 1bk8A12 CYS 14 H 0.33 0.48 0.28 -0.55 8.50 9.04 1bk8A12 CYS 14 HA 0.62 0.07 0.78 -0.75 4.58 5.30 1bk8A12 CYS 14 HB2 -0.47 0.00 -0.20 -0.04 2.97 2.26 1bk8A12 CYS 14 HB3 0.10 0.02 -0.34 -0.04 2.97 2.70 1bk8A12 GLY 15 H 0.31 0.02 0.08 -0.55 8.43 8.29 1bk8A12 GLY 15 HA2 -0.19 0.21 0.45 -0.51 4.01 3.96 1bk8A12 GLY 15 HA3 -0.03 0.09 0.37 -0.51 4.01 3.94 1bk8A12 ASN 16 H 0.22 0.15 0.14 -0.55 8.53 8.50 1bk8A12 ASN 16 HA 0.08 0.16 0.34 -0.75 4.76 4.58 1bk8A12 ASN 16 HB2 0.14 0.12 0.15 -0.04 2.88 3.25 1bk8A12 ASN 16 HB3 0.38 0.02 0.25 -0.04 2.79 3.40 1bk8A12 ASN 16 HD21 0.09 0.07 0.04 -0.04 7.03 7.19 1bk8A12 ASN 16 HD22 0.08 0.08 -0.02 -0.04 7.74 7.85 1bk8A12 THR 17 H -0.00 0.73 0.40 -0.55 8.28 8.86 1bk8A12 THR 17 HA -0.14 -0.02 0.42 -0.75 4.39 3.90 1bk8A12 THR 17 HB -0.03 0.13 0.16 -0.04 4.32 4.54 1bk8A12 THR 17 HG23 0.00 0.04 0.03 -0.04 1.22 1.26 1bk8A12 ALA 18 H 0.05 0.10 -0.26 -0.55 8.40 7.75 1bk8A12 ALA 18 HA 0.05 0.14 0.44 -0.75 4.34 4.22 1bk8A12 ALA 18 HB3 0.05 0.03 0.05 -0.04 1.41 1.51 1bk8A12 HIS 19 H 0.23 0.25 -0.33 -0.55 8.41 8.02 1bk8A12 HIS 19 HA 0.11 0.16 0.80 -0.75 4.63 4.94 1bk8A12 HIS 19 HB2 0.13 0.01 0.11 -0.04 3.26 3.47 1bk8A12 HIS 19 HB3 0.43 0.09 0.18 -0.04 3.20 3.86 1bk8A12 HIS 19 HD2 0.11 -0.09 0.07 -0.04 6.97 7.02 1bk8A12 HIS 19 HE1 -0.46 0.05 -0.05 -0.04 7.75 7.25 1bk8A12 CYS 20 H 0.03 0.46 0.06 -0.55 8.50 8.50 1bk8A12 CYS 20 HA -0.44 -0.01 0.26 -0.75 4.58 3.64 1bk8A12 CYS 20 HB2 -0.89 -0.02 0.03 -0.04 2.97 2.05 1bk8A12 CYS 20 HB3 -0.27 0.11 0.13 -0.04 2.97 2.89 1bk8A12 ASP 21 H -0.03 0.63 -0.27 -0.55 8.40 8.19 1bk8A12 ASP 21 HA -0.03 -0.10 0.38 -0.75 4.63 4.12 1bk8A12 ASP 21 HB2 0.06 0.13 0.09 -0.04 2.71 2.94 1bk8A12 ASP 21 HB3 0.06 0.05 0.06 -0.04 2.70 2.83 1bk8A12 LYS 22 H 0.10 0.33 -0.35 -0.55 8.42 7.95 1bk8A12 LYS 22 HA 0.10 0.09 0.50 -0.75 4.32 4.26 1bk8A12 LYS 22 HB2 0.29 0.01 0.18 -0.04 1.87 2.31 1bk8A12 LYS 22 HB3 0.17 -0.02 0.07 -0.04 1.79 1.96 1bk8A12 LYS 22 HG2 0.10 -0.02 0.08 -0.04 1.46 1.58 1bk8A12 LYS 22 HG3 0.15 0.21 0.23 -0.04 1.46 2.01 1bk8A12 LYS 22 HD2 0.13 -0.06 0.09 -0.04 1.69 1.82 1bk8A12 LYS 22 HD3 0.10 -0.02 0.05 -0.04 1.68 1.77 1bk8A12 LYS 22 HE2 0.05 -0.04 0.02 -0.04 2.99 2.99 1bk8A12 LYS 22 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 1bk8A12 GLN 23 H 0.10 0.68 -0.05 -0.55 8.47 8.66 1bk8A12 GLN 23 HA 0.07 0.00 0.25 -0.75 4.36 3.93 1bk8A12 GLN 23 HB2 -0.39 0.01 -0.06 -0.04 2.15 1.67 1bk8A12 GLN 23 HB3 -0.17 0.12 0.09 -0.04 2.02 2.02 1bk8A12 GLN 23 HG2 -0.03 -0.05 -0.07 -0.04 2.40 2.21 1bk8A12 GLN 23 HG3 -0.22 -0.03 -0.26 -0.04 2.39 1.84 1bk8A12 GLN 23 HE21 -0.48 -0.18 -0.09 -0.04 6.97 6.18 1bk8A12 GLN 23 HE22 -1.67 0.10 -0.16 -0.04 7.69 5.92 1bk8A12 CYS 24 H -0.07 0.65 -0.24 -0.55 8.50 8.30 1bk8A12 CYS 24 HA -0.06 -0.09 0.28 -0.75 4.58 3.96 1bk8A12 CYS 24 HB2 -0.10 0.11 -0.23 -0.04 2.97 2.71 1bk8A12 CYS 24 HB3 -0.20 0.02 -0.19 -0.04 2.97 2.55 1bk8A12 GLN 25 H 0.04 0.37 -0.45 -0.55 8.47 7.89 1bk8A12 GLN 25 HA 0.01 0.21 0.57 -0.75 4.36 4.40 1bk8A12 GLN 25 HB2 0.08 -0.00 0.24 -0.04 2.15 2.42 1bk8A12 GLN 25 HB3 0.06 -0.02 0.05 -0.04 2.02 2.06 1bk8A12 GLN 25 HG2 0.04 0.26 -0.17 -0.04 2.40 2.48 1bk8A12 GLN 25 HG3 0.03 -0.10 -0.05 -0.04 2.39 2.23 1bk8A12 GLN 25 HE21 0.05 -0.00 0.05 -0.04 6.97 7.03 1bk8A12 GLN 25 HE22 0.05 -0.09 0.05 -0.04 7.69 7.66 1bk8A12 ASP 26 H 0.15 0.62 0.09 -0.55 8.40 8.72 1bk8A12 ASP 26 HA 0.13 0.03 0.27 -0.75 4.63 4.30 1bk8A12 ASP 26 HB2 0.42 -0.10 -0.01 -0.04 2.71 2.98 1bk8A12 ASP 26 HB3 0.26 -0.01 -0.05 -0.04 2.70 2.86 1bk8A12 TRP 27 H 0.46 0.39 -0.05 -0.55 7.97 8.23 1bk8A12 TRP 27 HA 0.05 0.09 0.48 -0.75 4.62 4.48 1bk8A12 TRP 27 HB2 0.07 -0.04 0.14 -0.04 3.23 3.37 1bk8A12 TRP 27 HB3 0.06 -0.02 -0.00 -0.04 3.23 3.23 1bk8A12 TRP 27 HD1 0.10 -0.05 -0.04 -0.04 7.22 7.20 1bk8A12 TRP 27 HE1 0.12 -0.01 -0.05 -0.04 10.20 10.21 1bk8A12 TRP 27 HE3 0.05 0.02 -0.04 -0.04 7.59 7.59 1bk8A12 TRP 27 HZ2 0.03 -0.01 -0.04 -0.04 7.44 7.39 1bk8A12 TRP 27 HZ3 0.02 0.05 -0.03 -0.04 7.13 7.14 1bk8A12 TRP 27 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 1bk8A12 GLU 28 H 0.24 0.26 0.02 -0.55 8.60 8.57 1bk8A12 GLU 28 HA 0.23 -0.01 -0.21 -0.75 4.29 3.54 1bk8A12 GLU 28 HB2 0.10 -0.16 0.02 -0.04 2.09 2.01 1bk8A12 GLU 28 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1bk8A12 GLU 28 HG2 0.29 0.13 -0.14 -0.04 2.34 2.58 1bk8A12 GLU 28 HG3 0.17 -0.02 -0.01 -0.04 2.34 2.44 1bk8A12 LYS 29 H 0.00 0.51 0.18 -0.55 8.42 8.56 1bk8A12 LYS 29 HA 0.04 0.18 0.24 -0.75 4.32 4.04 1bk8A12 LYS 29 HB2 0.20 0.01 0.53 -0.04 1.87 2.56 1bk8A12 LYS 29 HB3 0.11 -0.09 0.18 -0.04 1.79 1.95 1bk8A12 LYS 29 HG2 0.11 0.25 -0.31 -0.04 1.46 1.47 1bk8A12 LYS 29 HG3 0.09 -0.13 0.04 -0.04 1.46 1.43 1bk8A12 LYS 29 HD2 0.06 -0.13 -0.01 -0.04 1.69 1.57 1bk8A12 LYS 29 HD3 0.06 0.00 -0.03 -0.04 1.68 1.68 1bk8A12 LYS 29 HE2 0.05 -0.09 -0.00 -0.04 2.99 2.91 1bk8A12 LYS 29 HE3 0.05 -0.13 -0.01 -0.04 2.99 2.86 1bk8A12 ALA 30 H -0.13 0.48 0.26 -0.55 8.40 8.46 1bk8A12 ALA 30 HA -0.31 0.16 0.83 -0.75 4.34 4.27 1bk8A12 ALA 30 HB3 -0.85 -0.01 -0.20 -0.04 1.41 0.31 1bk8A12 SER 31 H -0.04 0.61 0.51 -0.55 8.46 9.00 1bk8A12 SER 31 HA 0.04 0.02 0.53 -0.75 4.49 4.32 1bk8A12 SER 31 HB2 0.15 0.10 0.20 -0.04 3.95 4.36 1bk8A12 SER 31 HB3 0.10 -0.07 0.06 -0.04 3.93 3.97 1bk8A12 HIS 32 H 0.02 0.29 0.04 -0.55 8.41 8.22 1bk8A12 HIS 32 HA 0.00 0.20 0.41 -0.75 4.63 4.48 1bk8A12 HIS 32 HB2 -0.00 0.00 0.20 -0.04 3.26 3.42 1bk8A12 HIS 32 HB3 0.00 0.05 -0.34 -0.04 3.20 2.87 1bk8A12 HIS 32 HD2 0.05 -0.04 -0.13 -0.04 6.97 6.81 1bk8A12 HIS 32 HE1 -0.28 -0.03 -0.20 -0.04 7.75 7.19 1bk8A12 GLY 33 H -0.05 0.22 0.27 -0.55 8.43 8.32 1bk8A12 GLY 33 HA2 -0.16 0.20 0.90 -0.51 4.01 4.44 1bk8A12 GLY 33 HA3 -0.15 0.03 0.19 -0.51 4.01 3.57 1bk8A12 ALA 34 H -0.05 0.79 0.26 -0.55 8.40 8.85 1bk8A12 ALA 34 HA -0.07 -0.04 0.48 -0.75 4.34 3.96 1bk8A12 ALA 34 HB3 0.05 0.06 -0.03 -0.04 1.41 1.46 1bk8A12 CYS 35 H -0.14 0.05 0.17 -0.55 8.50 8.04 1bk8A12 CYS 35 HA -0.29 0.20 0.83 -0.75 4.58 4.56 1bk8A12 CYS 35 HB2 0.02 -0.02 0.02 -0.04 2.97 2.94 1bk8A12 CYS 35 HB3 0.17 0.07 -0.19 -0.04 2.97 2.98 1bk8A12 HIS 36 H -0.06 0.72 0.30 -0.55 8.41 8.83 1bk8A12 HIS 36 HA -0.12 0.06 0.42 -0.75 4.63 4.24 1bk8A12 HIS 36 HB2 -0.26 0.01 -0.25 -0.04 3.26 2.72 1bk8A12 HIS 36 HB3 -0.22 0.01 0.07 -0.04 3.20 3.01 1bk8A12 HIS 36 HD2 -0.56 -0.02 -0.13 -0.04 6.97 6.22 1bk8A12 HIS 36 HE1 0.05 -0.04 -0.19 -0.04 7.75 7.52 1bk8A12 LYS 37 H -1.10 0.18 0.11 -0.55 8.42 7.05 1bk8A12 LYS 37 HA -0.94 0.17 0.51 -0.75 4.32 3.30 1bk8A12 LYS 37 HB2 -2.91 -0.00 0.00 -0.04 1.87 -1.08 1bk8A12 LYS 37 HB3 -0.88 0.02 0.11 -0.04 1.79 1.00 1bk8A12 LYS 37 HG2 -0.44 -0.08 -0.30 -0.04 1.46 0.60 1bk8A12 LYS 37 HG3 -0.69 0.03 -0.35 -0.04 1.46 0.41 1bk8A12 LYS 37 HD2 -0.22 0.01 -0.05 -0.04 1.69 1.38 1bk8A12 LYS 37 HD3 -0.17 -0.04 -0.08 -0.04 1.68 1.35 1bk8A12 LYS 37 HE2 0.16 0.05 -0.10 -0.04 2.99 3.06 1bk8A12 LYS 37 HE3 0.30 -0.01 -0.04 -0.04 2.99 3.20 1bk8A12 ARG 38 H -0.20 0.86 0.29 -0.55 8.46 8.85 1bk8A12 ARG 38 HA -0.12 0.09 0.76 -0.75 4.34 4.31 1bk8A12 ARG 38 HB2 -0.02 0.02 -0.26 -0.04 1.90 1.60 1bk8A12 ARG 38 HB3 0.13 0.07 0.13 -0.04 1.80 2.09 1bk8A12 ARG 38 HG2 0.19 0.02 -0.04 -0.04 1.67 1.81 1bk8A12 ARG 38 HG3 0.06 -0.01 -0.05 -0.04 1.67 1.63 1bk8A12 ARG 38 HD2 -0.09 -0.06 0.08 -0.04 3.22 3.11 1bk8A12 ARG 38 HD3 -0.19 0.04 -0.01 -0.04 3.22 3.02 1bk8A12 GLU 39 H -0.05 0.19 0.13 -0.55 8.60 8.32 1bk8A12 GLU 39 HA -0.03 0.05 0.33 -0.75 4.29 3.88 1bk8A12 GLU 39 HB2 0.16 0.14 0.10 -0.04 2.09 2.44 1bk8A12 GLU 39 HB3 0.07 0.03 0.18 -0.04 1.99 2.23 1bk8A12 GLU 39 HG2 0.06 -0.03 -0.25 -0.04 2.34 2.08 1bk8A12 GLU 39 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 1bk8A12 ASN 40 H -0.14 0.04 -0.33 -0.55 8.53 7.55 1bk8A12 ASN 40 HA -0.20 -0.03 0.14 -0.75 4.76 3.92 1bk8A12 ASN 40 HB2 -0.14 -0.06 -0.16 -0.04 2.88 2.48 1bk8A12 ASN 40 HB3 -0.32 0.20 0.11 -0.04 2.79 2.74 1bk8A12 ASN 40 HD21 -0.11 0.03 0.03 -0.04 7.03 6.94 1bk8A12 ASN 40 HD22 -0.04 -0.02 0.04 -0.04 7.74 7.68 1bk8A12 HIS 41 H -0.10 0.53 -0.45 -0.55 8.41 7.85 1bk8A12 HIS 41 HA 0.09 0.11 0.85 -0.75 4.63 4.93 1bk8A12 HIS 41 HB2 0.02 0.14 0.10 -0.04 3.26 3.48 1bk8A12 HIS 41 HB3 0.07 -0.02 -0.05 -0.04 3.20 3.15 1bk8A12 HIS 41 HD2 0.08 -0.07 0.04 -0.04 6.97 6.97 1bk8A12 HIS 41 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.68 1bk8A12 TRP 42 H 0.40 0.17 0.12 -0.55 7.97 8.11 1bk8A12 TRP 42 HA 0.05 0.20 0.59 -0.75 4.62 4.71 1bk8A12 TRP 42 HB2 0.06 -0.02 0.28 -0.04 3.23 3.52 1bk8A12 TRP 42 HB3 0.01 -0.02 0.02 -0.04 3.23 3.20 1bk8A12 TRP 42 HD1 0.03 0.02 -0.02 -0.04 7.22 7.22 1bk8A12 TRP 42 HE1 0.01 0.03 -0.04 -0.04 10.20 10.16 1bk8A12 TRP 42 HE3 -0.03 -0.03 -0.33 -0.04 7.59 7.16 1bk8A12 TRP 42 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 1bk8A12 TRP 42 HZ3 0.00 0.09 -0.17 -0.04 7.13 7.01 1bk8A12 TRP 42 HH2 0.02 0.04 -0.01 -0.04 7.19 7.20 1bk8A12 LYS 43 H 0.08 0.71 0.44 -0.55 8.42 9.10 1bk8A12 LYS 43 HA -0.03 0.16 0.89 -0.75 4.32 4.59 1bk8A12 LYS 43 HB2 0.35 -0.04 0.07 -0.04 1.87 2.22 1bk8A12 LYS 43 HB3 -0.13 0.03 0.10 -0.04 1.79 1.74 1bk8A12 LYS 43 HG2 0.15 0.17 0.09 -0.04 1.46 1.82 1bk8A12 LYS 43 HG3 0.21 -0.04 0.03 -0.04 1.46 1.63 1bk8A12 LYS 43 HD2 0.10 0.02 -0.05 -0.04 1.69 1.71 1bk8A12 LYS 43 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 1bk8A12 LYS 43 HE2 0.12 -0.09 -0.44 -0.04 2.99 2.54 1bk8A12 LYS 43 HE3 0.05 -0.04 -0.11 -0.04 2.99 2.85 1bk8A12 CYS 44 H -0.52 0.25 0.14 -0.55 8.50 7.81 1bk8A12 CYS 44 HA -0.44 -0.00 0.61 -0.75 4.58 3.99 1bk8A12 CYS 44 HB2 -1.69 -0.07 0.05 -0.04 2.97 1.22 1bk8A12 CYS 44 HB3 -1.18 0.04 0.12 -0.04 2.97 1.91 1bk8A12 PHE 45 H -0.12 0.46 0.15 -0.55 8.34 8.28 1bk8A12 PHE 45 HA -0.13 0.11 0.69 -0.75 4.62 4.54 1bk8A12 PHE 45 HB2 -0.03 0.14 0.08 -0.04 3.15 3.30 1bk8A12 PHE 45 HB3 -0.05 0.02 -0.09 -0.04 3.06 2.91 1bk8A12 PHE 45 HD2 -0.07 0.05 -0.31 -0.04 7.28 6.91 1bk8A12 PHE 45 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.21 1bk8A12 PHE 45 HZ -0.02 0.00 -0.07 -0.04 7.32 7.20 1bk8A12 CYS 46 H -0.08 0.86 0.35 -0.55 8.50 9.08 1bk8A12 CYS 46 HA -0.17 0.16 0.93 -0.75 4.58 4.75 1bk8A12 CYS 46 HB2 -0.13 0.11 0.00 -0.04 2.97 2.91 1bk8A12 CYS 46 HB3 -0.56 0.04 -0.02 -0.04 2.97 2.39 1bk8A12 TYR 47 H -0.19 0.65 0.24 -0.55 8.29 8.45 1bk8A12 TYR 47 HA 0.09 0.26 0.61 -0.75 4.56 4.77 1bk8A12 TYR 47 HB2 -0.19 0.03 0.04 -0.04 3.06 2.90 1bk8A12 TYR 47 HB3 0.12 -0.03 -0.10 -0.04 2.98 2.93 1bk8A12 TYR 47 HD2 -0.20 0.03 -0.27 -0.04 7.15 6.67 1bk8A12 TYR 47 HE2 0.05 0.05 -0.19 -0.04 6.85 6.72 1bk8A12 PHE 48 H 0.28 0.76 0.18 -0.55 8.34 9.01 1bk8A12 PHE 48 HA 0.04 0.01 0.09 -0.75 4.62 4.01 1bk8A12 PHE 48 HB2 0.00 0.05 0.25 -0.04 3.15 3.41 1bk8A12 PHE 48 HB3 0.02 0.07 0.15 -0.04 3.06 3.26 1bk8A12 PHE 48 HD2 -0.03 0.19 -0.01 -0.04 7.28 7.39 1bk8A12 PHE 48 HE2 -0.04 0.07 -0.17 -0.04 7.38 7.20 1bk8A12 PHE 48 HZ -0.03 -0.05 -0.19 -0.04 7.32 7.00 1bk8A12 ASN 49 H 0.21 0.17 0.20 -0.55 8.53 8.56 1bk8A12 ASN 49 HA 0.10 0.11 0.60 -0.75 4.76 4.81 1bk8A12 ASN 49 HB2 0.07 0.03 0.21 -0.04 2.88 3.15 1bk8A12 ASN 49 HB3 0.10 -0.04 0.12 -0.04 2.79 2.93 1bk8A12 ASN 49 HD21 0.13 -0.07 0.14 -0.04 7.03 7.19 1bk8A12 ASN 49 HD22 0.07 -0.03 0.11 -0.04 7.74 7.85 1bk8A12 CYS 50 H 0.11 0.39 -0.76 -0.55 8.50 7.69 1bk8A12 CYS 50 HA 0.10 0.02 -0.13 -0.75 4.58 3.81 1bk8A12 CYS 50 HB2 0.20 -0.08 -0.27 -0.04 2.97 2.79 1bk8A12 CYS 50 HB3 0.14 0.06 -0.05 -0.04 2.97 3.08