============================================================================= 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 3.913 2.820 -5.193 -99.200 -91.000 TRP6 10 1.020 4.281 4.825 -3.927 -99.200 -91.000 HIS 19 0.900 3.526 9.459 -3.183 -99.200 -91.000 TRP 27 1.040 -3.472 8.420 -5.860 -99.200 -91.000 TRP6 27 1.020 -2.581 7.675 -7.955 -99.200 -91.000 HIS 32 0.900 -1.989 2.171 7.578 -99.200 -91.000 HIS 36 0.900 3.680 -3.981 4.412 -99.200 -91.000 HIS 41 0.900 9.505 -8.581 -7.119 -99.200 -91.000 TRP 42 1.040 11.571 -3.836 0.087 -99.200 -91.000 TRP6 42 1.020 10.947 -3.354 2.345 -99.200 -91.000 PHE 45 1.000 0.919 -5.732 0.524 -99.200 -91.000 TYR 47 0.840 -1.854 -2.521 6.066 -99.200 -91.000 PHE 48 1.000 -8.975 -0.458 0.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk8A15 LEU 1 HA 0.06 -0.01 0.22 -0.75 4.35 3.86 1bk8A15 LEU 1 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.60 1bk8A15 LEU 1 HB3 0.05 -0.07 -0.03 -0.04 1.64 1.55 1bk8A15 LEU 1 HG 0.03 0.02 0.05 -0.04 1.64 1.70 1bk8A15 LEU 1 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.90 1bk8A15 LEU 1 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1bk8A15 CYS 2 H 0.11 0.09 0.01 -0.55 8.50 8.16 1bk8A15 CYS 2 HA 0.21 0.28 0.17 -0.75 4.58 4.48 1bk8A15 CYS 2 HB2 0.27 -0.01 0.18 -0.04 2.97 3.37 1bk8A15 CYS 2 HB3 0.38 -0.06 0.05 -0.04 2.97 3.30 1bk8A15 ASN 3 H 0.13 0.85 0.23 -0.55 8.53 9.19 1bk8A15 ASN 3 HA 0.04 0.05 0.12 -0.75 4.76 4.21 1bk8A15 ASN 3 HB2 0.04 -0.04 0.13 -0.04 2.88 2.96 1bk8A15 ASN 3 HB3 0.01 0.00 0.09 -0.04 2.79 2.84 1bk8A15 ASN 3 HD21 0.02 -0.08 0.00 -0.04 7.03 6.93 1bk8A15 ASN 3 HD22 0.03 0.01 -0.01 -0.04 7.74 7.74 1bk8A15 GLU 4 H -0.17 0.57 0.16 -0.55 8.60 8.61 1bk8A15 GLU 4 HA -0.67 0.06 0.44 -0.75 4.29 3.36 1bk8A15 GLU 4 HB2 -0.13 0.14 0.16 -0.04 2.09 2.23 1bk8A15 GLU 4 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.87 1bk8A15 GLU 4 HG2 0.10 0.02 -0.28 -0.04 2.34 2.14 1bk8A15 GLU 4 HG3 -0.26 -0.02 -0.06 -0.04 2.34 1.95 1bk8A15 ARG 5 H -0.08 0.65 0.45 -0.55 8.46 8.93 1bk8A15 ARG 5 HA -0.06 0.13 0.67 -0.75 4.34 4.33 1bk8A15 ARG 5 HB2 -0.17 0.01 0.10 -0.04 1.90 1.80 1bk8A15 ARG 5 HB3 -0.12 0.14 0.02 -0.04 1.80 1.80 1bk8A15 ARG 5 HG2 -0.05 0.05 -0.06 -0.04 1.67 1.57 1bk8A15 ARG 5 HG3 -0.04 -0.13 -0.02 -0.04 1.67 1.45 1bk8A15 ARG 5 HD2 -0.70 -0.07 -0.10 -0.04 3.22 2.30 1bk8A15 ARG 5 HD3 -0.27 0.01 -0.05 -0.04 3.22 2.88 1bk8A15 PRO 6 HA -1.88 0.05 0.47 -0.51 4.44 2.57 1bk8A15 PRO 6 HB2 -0.40 0.09 0.02 -0.04 2.28 1.95 1bk8A15 PRO 6 HB3 -0.92 0.01 0.08 -0.04 2.02 1.15 1bk8A15 PRO 6 HG2 -0.25 0.06 -0.04 -0.04 2.03 1.76 1bk8A15 PRO 6 HG3 -0.20 0.04 0.03 -0.04 2.03 1.87 1bk8A15 PRO 6 HD2 -0.22 0.13 0.20 -0.04 3.68 3.75 1bk8A15 PRO 6 HD3 -0.27 0.14 0.14 -0.04 3.65 3.62 1bk8A15 SER 7 H -0.40 0.50 0.30 -0.55 8.46 8.32 1bk8A15 SER 7 HA -0.09 -0.16 0.39 -0.75 4.49 3.88 1bk8A15 SER 7 HB2 0.08 -0.18 -0.05 -0.04 3.95 3.76 1bk8A15 SER 7 HB3 -0.09 -0.01 0.18 -0.04 3.93 3.96 1bk8A15 GLN 8 H -0.03 -0.02 0.24 -0.55 8.47 8.12 1bk8A15 GLN 8 HA -0.02 0.21 0.76 -0.75 4.36 4.56 1bk8A15 GLN 8 HB2 0.04 -0.08 0.10 -0.04 2.15 2.18 1bk8A15 GLN 8 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1bk8A15 GLN 8 HG2 -0.05 0.12 0.03 -0.04 2.40 2.46 1bk8A15 GLN 8 HG3 -0.04 0.02 -0.00 -0.04 2.39 2.33 1bk8A15 GLN 8 HE21 -0.16 0.46 -0.38 -0.04 6.97 6.86 1bk8A15 GLN 8 HE22 -0.11 -0.06 -0.15 -0.04 7.69 7.33 1bk8A15 THR 9 H 0.03 -0.02 0.11 -0.55 8.28 7.84 1bk8A15 THR 9 HA 0.13 0.20 0.40 -0.75 4.39 4.37 1bk8A15 THR 9 HB -0.45 0.07 -0.07 -0.04 4.32 3.83 1bk8A15 THR 9 HG23 0.32 0.03 -0.05 -0.04 1.22 1.48 1bk8A15 TRP 10 H 0.01 -0.04 -0.05 -0.55 7.97 7.35 1bk8A15 TRP 10 HA -0.42 0.09 0.07 -0.75 4.62 3.60 1bk8A15 TRP 10 HB2 -0.33 -0.06 0.04 -0.04 3.23 2.84 1bk8A15 TRP 10 HB3 -0.19 -0.03 0.02 -0.04 3.23 2.99 1bk8A15 TRP 10 HD1 -0.09 0.02 -0.49 -0.04 7.22 6.62 1bk8A15 TRP 10 HE1 -0.04 0.67 -0.23 -0.04 10.20 10.56 1bk8A15 TRP 10 HE3 -0.51 0.01 -0.05 -0.04 7.59 7.00 1bk8A15 TRP 10 HZ2 -0.03 0.03 0.06 -0.04 7.44 7.45 1bk8A15 TRP 10 HZ3 -0.96 -0.02 -0.32 -0.04 7.13 5.79 1bk8A15 TRP 10 HH2 -0.02 -0.03 0.07 -0.04 7.19 7.17 1bk8A15 SER 11 H 0.07 0.01 -0.70 -0.55 8.46 7.30 1bk8A15 SER 11 HA 0.04 0.04 0.17 -0.75 4.49 3.98 1bk8A15 SER 11 HB2 -0.04 0.07 -0.16 -0.04 3.95 3.78 1bk8A15 SER 11 HB3 0.00 -0.05 0.07 -0.04 3.93 3.91 1bk8A15 GLY 12 H 0.24 0.13 -0.08 -0.55 8.43 8.17 1bk8A15 GLY 12 HA2 0.08 0.04 0.32 -0.51 4.01 3.94 1bk8A15 GLY 12 HA3 0.11 0.12 0.43 -0.51 4.01 4.17 1bk8A15 ASN 13 H 0.19 0.15 0.16 -0.55 8.53 8.48 1bk8A15 ASN 13 HA 0.21 0.26 0.86 -0.75 4.76 5.33 1bk8A15 ASN 13 HB2 0.18 -0.03 0.15 -0.04 2.88 3.14 1bk8A15 ASN 13 HB3 0.18 0.03 0.11 -0.04 2.79 3.07 1bk8A15 ASN 13 HD21 0.16 0.54 -0.02 -0.04 7.03 7.67 1bk8A15 ASN 13 HD22 0.17 -0.13 0.08 -0.04 7.74 7.82 1bk8A15 CYS 14 H 0.18 0.65 0.19 -0.55 8.50 8.97 1bk8A15 CYS 14 HA -0.30 -0.06 0.37 -0.75 4.58 3.84 1bk8A15 CYS 14 HB2 -0.07 -0.02 -0.34 -0.04 2.97 2.50 1bk8A15 CYS 14 HB3 0.11 0.07 -0.12 -0.04 2.97 2.99 1bk8A15 GLY 15 H 0.12 -0.11 0.08 -0.55 8.43 7.97 1bk8A15 GLY 15 HA2 0.15 0.23 0.73 -0.51 4.01 4.61 1bk8A15 GLY 15 HA3 0.37 0.07 0.31 -0.51 4.01 4.25 1bk8A15 ASN 16 H 0.23 0.10 0.15 -0.55 8.53 8.46 1bk8A15 ASN 16 HA 0.01 0.20 0.65 -0.75 4.76 4.87 1bk8A15 ASN 16 HB2 0.12 0.21 -0.10 -0.04 2.88 3.07 1bk8A15 ASN 16 HB3 0.22 -0.04 0.10 -0.04 2.79 3.02 1bk8A15 ASN 16 HD21 0.06 0.09 -0.01 -0.04 7.03 7.12 1bk8A15 ASN 16 HD22 0.03 0.06 0.01 -0.04 7.74 7.79 1bk8A15 THR 17 H -0.05 0.34 0.13 -0.55 8.28 8.15 1bk8A15 THR 17 HA -0.20 0.00 0.49 -0.75 4.39 3.93 1bk8A15 THR 17 HB -0.05 0.07 0.19 -0.04 4.32 4.49 1bk8A15 THR 17 HG23 -0.01 0.06 0.04 -0.04 1.22 1.28 1bk8A15 ALA 18 H 0.02 0.11 -0.19 -0.55 8.40 7.79 1bk8A15 ALA 18 HA 0.04 0.15 0.42 -0.75 4.34 4.20 1bk8A15 ALA 18 HB3 0.04 0.04 0.05 -0.04 1.41 1.51 1bk8A15 HIS 19 H 0.15 0.23 -0.53 -0.55 8.41 7.72 1bk8A15 HIS 19 HA 0.12 0.20 0.83 -0.75 4.63 5.03 1bk8A15 HIS 19 HB2 0.19 0.02 0.07 -0.04 3.26 3.50 1bk8A15 HIS 19 HB3 0.45 0.03 0.18 -0.04 3.20 3.82 1bk8A15 HIS 19 HD2 0.15 -0.08 0.10 -0.04 6.97 7.10 1bk8A15 HIS 19 HE1 -0.18 0.07 -0.03 -0.04 7.75 7.57 1bk8A15 CYS 20 H -0.14 0.49 0.17 -0.55 8.50 8.48 1bk8A15 CYS 20 HA -0.33 0.02 0.37 -0.75 4.58 3.88 1bk8A15 CYS 20 HB2 -0.85 -0.04 0.10 -0.04 2.97 2.13 1bk8A15 CYS 20 HB3 -0.28 0.10 0.20 -0.04 2.97 2.94 1bk8A15 ASP 21 H -0.04 0.67 -0.19 -0.55 8.40 8.28 1bk8A15 ASP 21 HA -0.04 -0.10 0.28 -0.75 4.63 4.02 1bk8A15 ASP 21 HB2 0.04 0.13 0.04 -0.04 2.71 2.88 1bk8A15 ASP 21 HB3 0.05 0.05 0.02 -0.04 2.70 2.78 1bk8A15 LYS 22 H 0.10 0.27 -0.56 -0.55 8.42 7.67 1bk8A15 LYS 22 HA 0.09 0.10 0.60 -0.75 4.32 4.36 1bk8A15 LYS 22 HB2 0.29 0.06 0.16 -0.04 1.87 2.34 1bk8A15 LYS 22 HB3 0.17 -0.02 0.04 -0.04 1.79 1.94 1bk8A15 LYS 22 HG2 0.10 -0.02 0.05 -0.04 1.46 1.55 1bk8A15 LYS 22 HG3 0.14 0.14 0.14 -0.04 1.46 1.84 1bk8A15 LYS 22 HD2 0.15 -0.05 0.12 -0.04 1.69 1.87 1bk8A15 LYS 22 HD3 0.12 -0.02 0.05 -0.04 1.68 1.78 1bk8A15 LYS 22 HE2 0.05 -0.04 0.03 -0.04 2.99 2.98 1bk8A15 LYS 22 HE3 0.06 -0.02 0.03 -0.04 2.99 3.03 1bk8A15 GLN 23 H 0.06 0.62 0.01 -0.55 8.47 8.61 1bk8A15 GLN 23 HA -0.13 0.03 0.30 -0.75 4.36 3.81 1bk8A15 GLN 23 HB2 -0.14 -0.01 0.08 -0.04 2.15 2.05 1bk8A15 GLN 23 HB3 -0.84 -0.04 -0.00 -0.04 2.02 1.10 1bk8A15 GLN 23 HG2 -0.16 0.02 0.02 -0.04 2.40 2.24 1bk8A15 GLN 23 HG3 -0.26 -0.07 -0.13 -0.04 2.39 1.89 1bk8A15 GLN 23 HE21 -0.98 -0.12 -0.11 -0.04 6.97 5.72 1bk8A15 GLN 23 HE22 -1.78 0.11 -0.11 -0.04 7.69 5.87 1bk8A15 CYS 24 H -0.05 0.68 -0.18 -0.55 8.50 8.39 1bk8A15 CYS 24 HA -0.01 -0.07 0.28 -0.75 4.58 4.03 1bk8A15 CYS 24 HB2 -0.06 0.09 -0.22 -0.04 2.97 2.74 1bk8A15 CYS 24 HB3 -0.08 0.01 -0.14 -0.04 2.97 2.72 1bk8A15 GLN 25 H 0.02 0.32 -0.51 -0.55 8.47 7.76 1bk8A15 GLN 25 HA -0.05 0.17 0.42 -0.75 4.36 4.15 1bk8A15 GLN 25 HB2 0.03 0.04 0.09 -0.04 2.15 2.28 1bk8A15 GLN 25 HB3 0.06 -0.05 0.20 -0.04 2.02 2.20 1bk8A15 GLN 25 HG2 0.01 0.19 -0.01 -0.04 2.40 2.54 1bk8A15 GLN 25 HG3 0.04 -0.06 0.01 -0.04 2.39 2.34 1bk8A15 GLN 25 HE21 0.07 -0.06 -0.09 -0.04 6.97 6.84 1bk8A15 GLN 25 HE22 0.05 -0.01 -0.17 -0.04 7.69 7.52 1bk8A15 ASP 26 H 0.12 0.61 0.10 -0.55 8.40 8.68 1bk8A15 ASP 26 HA 0.13 0.02 0.21 -0.75 4.63 4.24 1bk8A15 ASP 26 HB2 0.38 -0.09 -0.01 -0.04 2.71 2.95 1bk8A15 ASP 26 HB3 0.27 -0.01 -0.04 -0.04 2.70 2.88 1bk8A15 TRP 27 H 0.41 0.38 -0.04 -0.55 7.97 8.18 1bk8A15 TRP 27 HA 0.03 0.09 0.50 -0.75 4.62 4.48 1bk8A15 TRP 27 HB2 0.06 -0.04 0.13 -0.04 3.23 3.33 1bk8A15 TRP 27 HB3 0.04 -0.01 0.00 -0.04 3.23 3.22 1bk8A15 TRP 27 HD1 0.06 -0.05 -0.05 -0.04 7.22 7.13 1bk8A15 TRP 27 HE1 0.08 -0.02 -0.05 -0.04 10.20 10.17 1bk8A15 TRP 27 HE3 0.02 0.01 -0.04 -0.04 7.59 7.54 1bk8A15 TRP 27 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.32 1bk8A15 TRP 27 HZ3 -0.03 0.09 -0.03 -0.04 7.13 7.12 1bk8A15 TRP 27 HH2 -0.08 0.04 -0.05 -0.04 7.19 7.06 1bk8A15 GLU 28 H 0.22 0.29 -0.02 -0.55 8.60 8.55 1bk8A15 GLU 28 HA 0.24 -0.00 -0.16 -0.75 4.29 3.61 1bk8A15 GLU 28 HB2 0.12 -0.16 0.04 -0.04 2.09 2.06 1bk8A15 GLU 28 HB3 0.14 0.07 0.13 -0.04 1.99 2.29 1bk8A15 GLU 28 HG2 0.34 0.11 -0.10 -0.04 2.34 2.66 1bk8A15 GLU 28 HG3 0.18 -0.01 -0.01 -0.04 2.34 2.46 1bk8A15 LYS 29 H -0.03 0.48 0.27 -0.55 8.42 8.58 1bk8A15 LYS 29 HA -0.03 0.23 0.24 -0.75 4.32 4.00 1bk8A15 LYS 29 HB2 0.26 0.02 0.48 -0.04 1.87 2.59 1bk8A15 LYS 29 HB3 0.07 -0.11 0.27 -0.04 1.79 1.98 1bk8A15 LYS 29 HG2 0.11 0.23 -0.28 -0.04 1.46 1.48 1bk8A15 LYS 29 HG3 0.10 -0.12 0.06 -0.04 1.46 1.46 1bk8A15 LYS 29 HD2 0.05 -0.12 0.01 -0.04 1.69 1.59 1bk8A15 LYS 29 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 1bk8A15 LYS 29 HE2 0.06 -0.07 -0.00 -0.04 2.99 2.93 1bk8A15 LYS 29 HE3 0.04 -0.12 -0.01 -0.04 2.99 2.86 1bk8A15 ALA 30 H -0.35 0.52 0.23 -0.55 8.40 8.26 1bk8A15 ALA 30 HA -1.57 0.02 0.44 -0.75 4.34 2.48 1bk8A15 ALA 30 HB3 -0.40 -0.04 -0.16 -0.04 1.41 0.77 1bk8A15 SER 31 H -0.13 0.45 0.45 -0.55 8.46 8.68 1bk8A15 SER 31 HA -0.00 0.08 0.61 -0.75 4.49 4.42 1bk8A15 SER 31 HB2 0.17 0.15 0.09 -0.04 3.95 4.32 1bk8A15 SER 31 HB3 0.08 -0.02 0.03 -0.04 3.93 3.99 1bk8A15 HIS 32 H 0.05 0.35 0.11 -0.55 8.41 8.39 1bk8A15 HIS 32 HA -0.01 0.18 0.31 -0.75 4.63 4.37 1bk8A15 HIS 32 HB2 -0.01 -0.00 0.21 -0.04 3.26 3.41 1bk8A15 HIS 32 HB3 -0.01 0.09 -0.29 -0.04 3.20 2.95 1bk8A15 HIS 32 HD2 0.04 -0.05 -0.14 -0.04 6.97 6.78 1bk8A15 HIS 32 HE1 -0.31 -0.03 -0.17 -0.04 7.75 7.20 1bk8A15 GLY 33 H -0.09 0.24 0.26 -0.55 8.43 8.29 1bk8A15 GLY 33 HA2 -0.14 0.16 0.79 -0.51 4.01 4.30 1bk8A15 GLY 33 HA3 -0.12 -0.01 0.27 -0.51 4.01 3.65 1bk8A15 ALA 34 H -0.05 0.79 0.26 -0.55 8.40 8.86 1bk8A15 ALA 34 HA -0.05 -0.04 0.55 -0.75 4.34 4.04 1bk8A15 ALA 34 HB3 0.09 0.07 -0.05 -0.04 1.41 1.48 1bk8A15 CYS 35 H -0.09 0.03 0.21 -0.55 8.50 8.11 1bk8A15 CYS 35 HA -0.23 0.15 0.81 -0.75 4.58 4.55 1bk8A15 CYS 35 HB2 0.04 -0.03 0.09 -0.04 2.97 3.02 1bk8A15 CYS 35 HB3 0.19 0.09 -0.12 -0.04 2.97 3.09 1bk8A15 HIS 36 H -0.08 0.77 0.34 -0.55 8.41 8.90 1bk8A15 HIS 36 HA -0.16 0.05 0.36 -0.75 4.63 4.12 1bk8A15 HIS 36 HB2 -0.41 0.09 -0.20 -0.04 3.26 2.69 1bk8A15 HIS 36 HB3 -0.29 -0.01 0.13 -0.04 3.20 2.98 1bk8A15 HIS 36 HD2 -1.32 -0.01 -0.15 -0.04 6.97 5.45 1bk8A15 HIS 36 HE1 0.12 -0.05 -0.19 -0.04 7.75 7.58 1bk8A15 LYS 37 H -1.22 0.15 0.11 -0.55 8.42 6.91 1bk8A15 LYS 37 HA -0.96 0.17 0.45 -0.75 4.32 3.23 1bk8A15 LYS 37 HB2 -2.76 -0.01 -0.03 -0.04 1.87 -0.97 1bk8A15 LYS 37 HB3 -0.87 0.01 0.05 -0.04 1.79 0.93 1bk8A15 LYS 37 HG2 -0.40 -0.10 -0.35 -0.04 1.46 0.56 1bk8A15 LYS 37 HG3 -0.60 0.12 -0.48 -0.04 1.46 0.46 1bk8A15 LYS 37 HD2 -0.21 0.01 -0.07 -0.04 1.69 1.37 1bk8A15 LYS 37 HD3 -0.14 -0.08 -0.08 -0.04 1.68 1.34 1bk8A15 LYS 37 HE2 0.21 0.15 -0.05 -0.04 2.99 3.27 1bk8A15 LYS 37 HE3 0.37 -0.02 -0.04 -0.04 2.99 3.26 1bk8A15 ARG 38 H -0.21 0.77 0.17 -0.55 8.46 8.64 1bk8A15 ARG 38 HA -0.13 0.05 0.50 -0.75 4.34 4.01 1bk8A15 ARG 38 HB2 0.09 0.05 0.10 -0.04 1.90 2.11 1bk8A15 ARG 38 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1bk8A15 ARG 38 HG2 -0.12 -0.01 -0.55 -0.04 1.67 0.96 1bk8A15 ARG 38 HG3 0.18 -0.00 -0.09 -0.04 1.67 1.72 1bk8A15 ARG 38 HD2 -0.06 -0.02 0.02 -0.04 3.22 3.11 1bk8A15 ARG 38 HD3 -0.17 0.06 0.16 -0.04 3.22 3.23 1bk8A15 GLU 39 H -0.05 0.19 0.10 -0.55 8.60 8.29 1bk8A15 GLU 39 HA -0.02 0.06 0.34 -0.75 4.29 3.91 1bk8A15 GLU 39 HB2 0.17 0.14 -0.03 -0.04 2.09 2.32 1bk8A15 GLU 39 HB3 0.10 0.03 0.21 -0.04 1.99 2.29 1bk8A15 GLU 39 HG2 0.02 0.02 0.06 -0.04 2.34 2.40 1bk8A15 GLU 39 HG3 0.03 -0.06 -0.09 -0.04 2.34 2.18 1bk8A15 ASN 40 H -0.12 0.04 -0.30 -0.55 8.53 7.60 1bk8A15 ASN 40 HA -0.13 -0.02 0.19 -0.75 4.76 4.04 1bk8A15 ASN 40 HB2 -0.12 -0.05 -0.18 -0.04 2.88 2.49 1bk8A15 ASN 40 HB3 -0.32 0.22 0.15 -0.04 2.79 2.79 1bk8A15 ASN 40 HD21 -0.12 0.04 -0.01 -0.04 7.03 6.91 1bk8A15 ASN 40 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.69 1bk8A15 HIS 41 H -0.08 0.56 -0.66 -0.55 8.41 7.69 1bk8A15 HIS 41 HA 0.11 0.05 0.59 -0.75 4.63 4.63 1bk8A15 HIS 41 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 1bk8A15 HIS 41 HB3 0.07 -0.02 -0.05 -0.04 3.20 3.16 1bk8A15 HIS 41 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.95 1bk8A15 HIS 41 HE1 0.02 -0.04 0.04 -0.04 7.75 7.73 1bk8A15 TRP 42 H 0.40 0.19 0.17 -0.55 7.97 8.18 1bk8A15 TRP 42 HA 0.05 0.19 0.58 -0.75 4.62 4.69 1bk8A15 TRP 42 HB2 0.03 0.03 0.18 -0.04 3.23 3.44 1bk8A15 TRP 42 HB3 -0.01 -0.08 -0.06 -0.04 3.23 3.04 1bk8A15 TRP 42 HD1 0.01 0.12 0.00 -0.04 7.22 7.31 1bk8A15 TRP 42 HE1 -0.00 0.04 -0.05 -0.04 10.20 10.15 1bk8A15 TRP 42 HE3 -0.02 -0.03 -0.33 -0.04 7.59 7.17 1bk8A15 TRP 42 HZ2 -0.00 0.04 -0.03 -0.04 7.44 7.41 1bk8A15 TRP 42 HZ3 0.01 0.11 -0.17 -0.04 7.13 7.04 1bk8A15 TRP 42 HH2 0.01 0.05 -0.02 -0.04 7.19 7.19 1bk8A15 LYS 43 H 0.08 0.72 0.40 -0.55 8.42 9.07 1bk8A15 LYS 43 HA 0.04 0.16 0.89 -0.75 4.32 4.65 1bk8A15 LYS 43 HB2 0.34 -0.02 -0.01 -0.04 1.87 2.15 1bk8A15 LYS 43 HB3 -0.04 0.01 0.09 -0.04 1.79 1.82 1bk8A15 LYS 43 HG2 0.16 0.14 0.08 -0.04 1.46 1.80 1bk8A15 LYS 43 HG3 0.16 -0.01 0.00 -0.04 1.46 1.58 1bk8A15 LYS 43 HD2 0.13 -0.05 -0.53 -0.04 1.69 1.20 1bk8A15 LYS 43 HD3 0.13 0.04 -0.13 -0.04 1.68 1.67 1bk8A15 LYS 43 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1bk8A15 LYS 43 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1bk8A15 CYS 44 H -0.36 0.23 0.10 -0.55 8.50 7.92 1bk8A15 CYS 44 HA -0.38 -0.01 0.66 -0.75 4.58 4.09 1bk8A15 CYS 44 HB2 -1.43 -0.08 0.10 -0.04 2.97 1.51 1bk8A15 CYS 44 HB3 -0.92 0.02 0.11 -0.04 2.97 2.14 1bk8A15 PHE 45 H -0.12 0.43 0.17 -0.55 8.34 8.27 1bk8A15 PHE 45 HA -0.12 0.11 0.79 -0.75 4.62 4.64 1bk8A15 PHE 45 HB2 -0.45 0.16 0.10 -0.04 3.15 2.92 1bk8A15 PHE 45 HB3 -0.03 0.02 -0.10 -0.04 3.06 2.91 1bk8A15 PHE 45 HD2 -0.15 0.02 -0.31 -0.04 7.28 6.80 1bk8A15 PHE 45 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.18 1bk8A15 PHE 45 HZ -0.02 0.01 -0.07 -0.04 7.32 7.19 1bk8A15 CYS 46 H -0.07 0.88 0.35 -0.55 8.50 9.11 1bk8A15 CYS 46 HA 0.05 0.13 0.93 -0.75 4.58 4.94 1bk8A15 CYS 46 HB2 0.17 0.13 0.01 -0.04 2.97 3.25 1bk8A15 CYS 46 HB3 0.10 0.02 0.01 -0.04 2.97 3.06 1bk8A15 TYR 47 H 0.09 0.64 0.24 -0.55 8.29 8.71 1bk8A15 TYR 47 HA 0.18 0.15 0.60 -0.75 4.56 4.74 1bk8A15 TYR 47 HB2 -0.14 0.02 0.02 -0.04 3.06 2.91 1bk8A15 TYR 47 HB3 0.18 0.01 -0.06 -0.04 2.98 3.08 1bk8A15 TYR 47 HD2 -0.06 0.02 -0.19 -0.04 7.15 6.89 1bk8A15 TYR 47 HE2 0.12 0.04 -0.13 -0.04 6.85 6.84 1bk8A15 PHE 48 H 0.38 0.27 -0.19 -0.55 8.34 8.25 1bk8A15 PHE 48 HA 0.08 -0.06 0.80 -0.75 4.62 4.68 1bk8A15 PHE 48 HB2 0.02 0.11 -0.04 -0.04 3.15 3.19 1bk8A15 PHE 48 HB3 0.03 0.03 0.07 -0.04 3.06 3.15 1bk8A15 PHE 48 HD2 0.01 -0.03 -0.18 -0.04 7.28 7.04 1bk8A15 PHE 48 HE2 0.00 0.02 -0.17 -0.04 7.38 7.19 1bk8A15 PHE 48 HZ 0.02 0.02 -0.42 -0.04 7.32 6.90 1bk8A15 ASN 49 H 0.20 0.17 0.14 -0.55 8.53 8.50 1bk8A15 ASN 49 HA 0.10 -0.01 0.29 -0.75 4.76 4.39 1bk8A15 ASN 49 HB2 0.08 0.01 0.17 -0.04 2.88 3.11 1bk8A15 ASN 49 HB3 0.13 -0.06 0.10 -0.04 2.79 2.91 1bk8A15 ASN 49 HD21 0.17 -0.29 -0.42 -0.04 7.03 6.45 1bk8A15 ASN 49 HD22 0.08 0.00 -0.02 -0.04 7.74 7.76 1bk8A15 CYS 50 H 0.11 -0.06 -0.59 -0.55 8.50 7.42 1bk8A15 CYS 50 HA 0.11 0.08 -0.37 -0.75 4.58 3.65 1bk8A15 CYS 50 HB2 0.20 0.02 -0.22 -0.04 2.97 2.93 1bk8A15 CYS 50 HB3 0.11 -0.01 -0.06 -0.04 2.97 2.96