============================================================================= 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 4.095 2.358 -4.821 -99.200 -91.000 TRP6 10 1.020 4.468 4.212 -3.345 -99.200 -91.000 HIS 19 0.900 3.366 8.615 -2.865 -99.200 -91.000 TRP 27 1.040 -3.034 8.142 -5.684 -99.200 -91.000 TRP6 27 1.020 -2.590 7.796 -8.007 -99.200 -91.000 HIS 32 0.900 -1.502 2.047 8.105 -99.200 -91.000 HIS 36 0.900 4.155 -3.957 5.007 -99.200 -91.000 HIS 41 0.900 9.850 -8.780 -6.307 -99.200 -91.000 TRP 42 1.040 11.714 -2.832 0.113 -99.200 -91.000 TRP6 42 1.020 11.014 -2.259 2.327 -99.200 -91.000 PHE 45 1.000 1.891 -5.778 1.382 -99.200 -91.000 TYR 47 0.840 -1.425 -2.233 6.770 -99.200 -91.000 PHE 48 1.000 -8.528 -0.604 0.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bk8A16 LEU 1 HA 0.05 -0.14 0.17 -0.75 4.35 3.68 1bk8A16 LEU 1 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1bk8A16 LEU 1 HB3 0.04 -0.06 -0.07 -0.04 1.64 1.51 1bk8A16 LEU 1 HG 0.03 0.04 0.06 -0.04 1.64 1.73 1bk8A16 LEU 1 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1bk8A16 LEU 1 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 1bk8A16 CYS 2 H 0.08 0.14 -0.05 -0.55 8.50 8.13 1bk8A16 CYS 2 HA 0.16 -0.05 -0.03 -0.75 4.58 3.91 1bk8A16 CYS 2 HB2 0.20 0.00 0.09 -0.04 2.97 3.22 1bk8A16 CYS 2 HB3 0.29 -0.02 -0.11 -0.04 2.97 3.08 1bk8A16 ASN 3 H 0.14 0.29 0.25 -0.55 8.53 8.67 1bk8A16 ASN 3 HA 0.05 0.13 0.36 -0.75 4.76 4.55 1bk8A16 ASN 3 HB2 0.06 0.18 0.16 -0.04 2.88 3.23 1bk8A16 ASN 3 HB3 0.15 -0.41 0.36 -0.04 2.79 2.84 1bk8A16 ASN 3 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.01 1bk8A16 ASN 3 HD22 -0.05 0.00 -0.05 -0.04 7.74 7.59 1bk8A16 GLU 4 H 0.00 0.36 0.37 -0.55 8.60 8.79 1bk8A16 GLU 4 HA -0.45 0.17 0.70 -0.75 4.29 3.96 1bk8A16 GLU 4 HB2 -0.28 0.01 0.05 -0.04 2.09 1.83 1bk8A16 GLU 4 HB3 -0.08 -0.01 0.17 -0.04 1.99 2.03 1bk8A16 GLU 4 HG2 -0.01 -0.01 -0.29 -0.04 2.34 1.99 1bk8A16 GLU 4 HG3 -0.60 0.00 -0.09 -0.04 2.34 1.61 1bk8A16 ARG 5 H -0.08 0.74 0.44 -0.55 8.46 9.00 1bk8A16 ARG 5 HA -0.01 0.13 0.70 -0.75 4.34 4.40 1bk8A16 ARG 5 HB2 -0.13 0.03 0.08 -0.04 1.90 1.84 1bk8A16 ARG 5 HB3 -0.09 0.02 -0.15 -0.04 1.80 1.54 1bk8A16 ARG 5 HG2 0.03 0.11 -0.02 -0.04 1.67 1.75 1bk8A16 ARG 5 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 1bk8A16 ARG 5 HD2 -0.37 -0.08 -0.03 -0.04 3.22 2.70 1bk8A16 ARG 5 HD3 -0.25 0.03 -0.03 -0.04 3.22 2.93 1bk8A16 PRO 6 HA -1.73 0.04 0.38 -0.51 4.44 2.62 1bk8A16 PRO 6 HB2 -0.48 0.05 0.05 -0.04 2.28 1.86 1bk8A16 PRO 6 HB3 -0.91 0.02 0.06 -0.04 2.02 1.15 1bk8A16 PRO 6 HG2 -0.23 0.08 -0.07 -0.04 2.03 1.76 1bk8A16 PRO 6 HG3 -0.19 0.05 0.02 -0.04 2.03 1.87 1bk8A16 PRO 6 HD2 -0.16 0.12 0.18 -0.04 3.68 3.78 1bk8A16 PRO 6 HD3 -0.13 0.14 0.13 -0.04 3.65 3.76 1bk8A16 SER 7 H -0.52 0.02 0.05 -0.55 8.46 7.46 1bk8A16 SER 7 HA -0.21 0.06 0.43 -0.75 4.49 4.01 1bk8A16 SER 7 HB2 -0.03 -0.11 -0.04 -0.04 3.95 3.73 1bk8A16 SER 7 HB3 -0.31 -0.15 0.16 -0.04 3.93 3.58 1bk8A16 GLN 8 H -0.06 0.10 0.20 -0.55 8.47 8.16 1bk8A16 GLN 8 HA -0.03 0.19 0.69 -0.75 4.36 4.46 1bk8A16 GLN 8 HB2 0.06 -0.10 0.22 -0.04 2.15 2.28 1bk8A16 GLN 8 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1bk8A16 GLN 8 HG2 -0.05 0.03 0.00 -0.04 2.40 2.35 1bk8A16 GLN 8 HG3 -0.04 0.15 0.03 -0.04 2.39 2.48 1bk8A16 GLN 8 HE21 0.03 0.00 0.00 -0.04 6.97 6.96 1bk8A16 GLN 8 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1bk8A16 THR 9 H 0.05 0.14 0.08 -0.55 8.28 8.00 1bk8A16 THR 9 HA 0.05 0.16 0.14 -0.75 4.39 3.98 1bk8A16 THR 9 HB -0.21 0.07 -0.03 -0.04 4.32 4.11 1bk8A16 THR 9 HG23 0.36 0.02 -0.04 -0.04 1.22 1.52 1bk8A16 TRP 10 H 0.05 -0.02 -0.28 -0.55 7.97 7.17 1bk8A16 TRP 10 HA -0.39 0.07 0.14 -0.75 4.62 3.69 1bk8A16 TRP 10 HB2 -0.30 -0.05 0.01 -0.04 3.23 2.85 1bk8A16 TRP 10 HB3 -0.18 -0.03 -0.04 -0.04 3.23 2.93 1bk8A16 TRP 10 HD1 -0.09 -0.00 -0.48 -0.04 7.22 6.60 1bk8A16 TRP 10 HE1 -0.03 0.56 -0.29 -0.04 10.20 10.40 1bk8A16 TRP 10 HE3 -0.58 0.03 -0.07 -0.04 7.59 6.93 1bk8A16 TRP 10 HZ2 -0.04 -0.20 0.05 -0.04 7.44 7.20 1bk8A16 TRP 10 HZ3 -1.19 -0.04 -0.24 -0.04 7.13 5.62 1bk8A16 TRP 10 HH2 -0.10 0.02 0.03 -0.04 7.19 7.10 1bk8A16 SER 11 H 0.08 0.19 -0.59 -0.55 8.46 7.59 1bk8A16 SER 11 HA 0.04 0.05 0.24 -0.75 4.49 4.06 1bk8A16 SER 11 HB2 -0.03 0.06 -0.12 -0.04 3.95 3.81 1bk8A16 SER 11 HB3 -0.00 -0.06 0.09 -0.04 3.93 3.92 1bk8A16 GLY 12 H 0.23 0.11 -0.08 -0.55 8.43 8.15 1bk8A16 GLY 12 HA2 0.08 0.04 0.35 -0.51 4.01 3.96 1bk8A16 GLY 12 HA3 0.10 0.11 0.46 -0.51 4.01 4.17 1bk8A16 ASN 13 H 0.17 0.13 0.18 -0.55 8.53 8.47 1bk8A16 ASN 13 HA 0.24 0.33 0.86 -0.75 4.76 5.44 1bk8A16 ASN 13 HB2 0.19 0.00 0.15 -0.04 2.88 3.18 1bk8A16 ASN 13 HB3 0.17 -0.01 0.11 -0.04 2.79 3.02 1bk8A16 ASN 13 HD21 0.16 -0.05 -0.13 -0.04 7.03 6.97 1bk8A16 ASN 13 HD22 0.21 0.02 0.11 -0.04 7.74 8.04 1bk8A16 CYS 14 H 0.34 0.42 0.22 -0.55 8.50 8.93 1bk8A16 CYS 14 HA 0.66 0.14 0.69 -0.75 4.58 5.32 1bk8A16 CYS 14 HB2 -0.48 -0.01 -0.33 -0.04 2.97 2.11 1bk8A16 CYS 14 HB3 0.12 -0.00 -0.67 -0.04 2.97 2.38 1bk8A16 GLY 15 H 0.25 0.04 -0.03 -0.55 8.43 8.14 1bk8A16 GLY 15 HA2 -0.41 0.13 0.33 -0.51 4.01 3.55 1bk8A16 GLY 15 HA3 -0.12 0.13 0.38 -0.51 4.01 3.89 1bk8A16 ASN 16 H 0.21 0.22 0.12 -0.55 8.53 8.53 1bk8A16 ASN 16 HA 0.07 0.17 0.45 -0.75 4.76 4.70 1bk8A16 ASN 16 HB2 0.14 0.13 0.14 -0.04 2.88 3.25 1bk8A16 ASN 16 HB3 0.39 0.02 0.24 -0.04 2.79 3.40 1bk8A16 ASN 16 HD21 0.09 0.08 0.03 -0.04 7.03 7.19 1bk8A16 ASN 16 HD22 0.08 0.08 -0.01 -0.04 7.74 7.85 1bk8A16 THR 17 H 0.00 0.73 0.37 -0.55 8.28 8.83 1bk8A16 THR 17 HA -0.06 -0.03 0.39 -0.75 4.39 3.94 1bk8A16 THR 17 HB 0.03 0.14 0.20 -0.04 4.32 4.64 1bk8A16 THR 17 HG23 0.04 0.04 0.03 -0.04 1.22 1.29 1bk8A16 ALA 18 H 0.07 0.11 -0.23 -0.55 8.40 7.80 1bk8A16 ALA 18 HA 0.07 0.14 0.41 -0.75 4.34 4.21 1bk8A16 ALA 18 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1bk8A16 HIS 19 H 0.24 0.19 -0.35 -0.55 8.41 7.95 1bk8A16 HIS 19 HA 0.14 0.16 0.78 -0.75 4.63 4.96 1bk8A16 HIS 19 HB2 0.15 0.01 0.10 -0.04 3.26 3.48 1bk8A16 HIS 19 HB3 0.45 0.07 0.17 -0.04 3.20 3.84 1bk8A16 HIS 19 HD2 0.19 -0.08 0.05 -0.04 6.97 7.08 1bk8A16 HIS 19 HE1 -0.38 0.07 -0.04 -0.04 7.75 7.36 1bk8A16 CYS 20 H 0.11 0.53 0.06 -0.55 8.50 8.65 1bk8A16 CYS 20 HA -0.39 -0.00 0.22 -0.75 4.58 3.66 1bk8A16 CYS 20 HB2 -0.65 -0.05 -0.04 -0.04 2.97 2.20 1bk8A16 CYS 20 HB3 -0.18 0.09 0.07 -0.04 2.97 2.91 1bk8A16 ASP 21 H 0.01 0.66 -0.25 -0.55 8.40 8.27 1bk8A16 ASP 21 HA -0.02 -0.11 0.35 -0.75 4.63 4.10 1bk8A16 ASP 21 HB2 0.07 0.10 0.08 -0.04 2.71 2.92 1bk8A16 ASP 21 HB3 0.07 0.05 0.04 -0.04 2.70 2.83 1bk8A16 LYS 22 H 0.13 0.34 -0.37 -0.55 8.42 7.97 1bk8A16 LYS 22 HA 0.12 0.10 0.48 -0.75 4.32 4.26 1bk8A16 LYS 22 HB2 0.33 0.02 0.14 -0.04 1.87 2.31 1bk8A16 LYS 22 HB3 0.18 -0.02 0.04 -0.04 1.79 1.96 1bk8A16 LYS 22 HG2 0.11 -0.03 0.06 -0.04 1.46 1.56 1bk8A16 LYS 22 HG3 0.17 0.20 0.21 -0.04 1.46 2.00 1bk8A16 LYS 22 HD2 0.15 -0.06 0.08 -0.04 1.69 1.82 1bk8A16 LYS 22 HD3 0.11 -0.02 0.03 -0.04 1.68 1.77 1bk8A16 LYS 22 HE2 0.06 -0.04 0.01 -0.04 2.99 2.98 1bk8A16 LYS 22 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 1bk8A16 GLN 23 H 0.17 0.65 -0.10 -0.55 8.47 8.64 1bk8A16 GLN 23 HA 0.31 0.03 0.23 -0.75 4.36 4.17 1bk8A16 GLN 23 HB2 -0.20 0.01 -0.06 -0.04 2.15 1.86 1bk8A16 GLN 23 HB3 -0.06 0.12 0.10 -0.04 2.02 2.13 1bk8A16 GLN 23 HG2 0.09 -0.06 -0.08 -0.04 2.40 2.31 1bk8A16 GLN 23 HG3 -0.12 -0.04 -0.26 -0.04 2.39 1.93 1bk8A16 GLN 23 HE21 -0.74 -0.16 -0.15 -0.04 6.97 5.88 1bk8A16 GLN 23 HE22 -2.25 0.13 -0.15 -0.04 7.69 5.38 1bk8A16 CYS 24 H 0.00 0.60 -0.21 -0.55 8.50 8.34 1bk8A16 CYS 24 HA 0.04 -0.08 0.29 -0.75 4.58 4.07 1bk8A16 CYS 24 HB2 -0.05 0.11 -0.27 -0.04 2.97 2.72 1bk8A16 CYS 24 HB3 -0.08 -0.05 -0.10 -0.04 2.97 2.70 1bk8A16 GLN 25 H 0.06 0.36 -0.52 -0.55 8.47 7.82 1bk8A16 GLN 25 HA -0.02 0.10 0.51 -0.75 4.36 4.19 1bk8A16 GLN 25 HB2 0.07 0.05 0.13 -0.04 2.15 2.35 1bk8A16 GLN 25 HB3 0.03 -0.02 0.01 -0.04 2.02 2.01 1bk8A16 GLN 25 HG2 0.00 0.24 -0.24 -0.04 2.40 2.36 1bk8A16 GLN 25 HG3 0.02 -0.12 -0.13 -0.04 2.39 2.12 1bk8A16 GLN 25 HE21 0.03 0.01 0.01 -0.04 6.97 6.99 1bk8A16 GLN 25 HE22 0.04 -0.09 0.02 -0.04 7.69 7.62 1bk8A16 ASP 26 H 0.17 0.43 -0.07 -0.55 8.40 8.38 1bk8A16 ASP 26 HA 0.10 0.07 0.46 -0.75 4.63 4.50 1bk8A16 ASP 26 HB2 0.43 -0.11 0.05 -0.04 2.71 3.04 1bk8A16 ASP 26 HB3 0.17 -0.04 -0.05 -0.04 2.70 2.75 1bk8A16 TRP 27 H 0.52 0.47 0.18 -0.55 7.97 8.59 1bk8A16 TRP 27 HA 0.05 0.05 0.46 -0.75 4.62 4.43 1bk8A16 TRP 27 HB2 0.09 -0.05 0.12 -0.04 3.23 3.35 1bk8A16 TRP 27 HB3 0.07 -0.04 -0.01 -0.04 3.23 3.21 1bk8A16 TRP 27 HD1 0.12 0.00 0.07 -0.04 7.22 7.36 1bk8A16 TRP 27 HE1 0.13 -0.02 -0.04 -0.04 10.20 10.24 1bk8A16 TRP 27 HE3 0.05 -0.01 -0.02 -0.04 7.59 7.57 1bk8A16 TRP 27 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.38 1bk8A16 TRP 27 HZ3 0.03 0.03 -0.02 -0.04 7.13 7.12 1bk8A16 TRP 27 HH2 0.00 0.01 -0.03 -0.04 7.19 7.14 1bk8A16 GLU 28 H 0.28 0.11 -0.05 -0.55 8.60 8.39 1bk8A16 GLU 28 HA 0.20 0.11 0.63 -0.75 4.29 4.47 1bk8A16 GLU 28 HB2 0.14 -0.07 0.16 -0.04 2.09 2.27 1bk8A16 GLU 28 HB3 0.11 -0.12 0.17 -0.04 1.99 2.11 1bk8A16 GLU 28 HG2 0.33 -0.05 0.05 -0.04 2.34 2.63 1bk8A16 GLU 28 HG3 0.34 0.08 0.05 -0.04 2.34 2.77 1bk8A16 LYS 29 H -0.14 -0.01 -0.02 -0.55 8.42 7.70 1bk8A16 LYS 29 HA -0.05 0.30 0.58 -0.75 4.32 4.40 1bk8A16 LYS 29 HB2 0.06 -0.12 -0.02 -0.04 1.87 1.76 1bk8A16 LYS 29 HB3 0.00 -0.03 0.16 -0.04 1.79 1.87 1bk8A16 LYS 29 HG2 0.06 0.16 -0.49 -0.04 1.46 1.15 1bk8A16 LYS 29 HG3 0.05 -0.12 -0.07 -0.04 1.46 1.27 1bk8A16 LYS 29 HD2 0.02 -0.15 0.04 -0.04 1.69 1.56 1bk8A16 LYS 29 HD3 0.01 0.12 0.16 -0.04 1.68 1.93 1bk8A16 LYS 29 HE2 0.02 -0.13 0.01 -0.04 2.99 2.85 1bk8A16 LYS 29 HE3 0.02 -0.14 0.07 -0.04 2.99 2.89 1bk8A16 ALA 30 H -0.33 0.62 0.14 -0.55 8.40 8.27 1bk8A16 ALA 30 HA -1.08 0.02 0.64 -0.75 4.34 3.17 1bk8A16 ALA 30 HB3 -0.50 -0.04 -0.07 -0.04 1.41 0.76 1bk8A16 SER 31 H -0.09 0.52 0.52 -0.55 8.46 8.86 1bk8A16 SER 31 HA 0.00 0.05 0.63 -0.75 4.49 4.42 1bk8A16 SER 31 HB2 0.14 0.05 0.17 -0.04 3.95 4.27 1bk8A16 SER 31 HB3 0.07 -0.08 0.06 -0.04 3.93 3.94 1bk8A16 HIS 32 H 0.04 0.30 0.08 -0.55 8.41 8.29 1bk8A16 HIS 32 HA -0.02 0.21 0.30 -0.75 4.63 4.36 1bk8A16 HIS 32 HB2 -0.04 0.00 0.18 -0.04 3.26 3.36 1bk8A16 HIS 32 HB3 -0.05 0.08 -0.36 -0.04 3.20 2.82 1bk8A16 HIS 32 HD2 -0.11 -0.04 -0.16 -0.04 6.97 6.61 1bk8A16 HIS 32 HE1 -0.41 -0.04 -0.23 -0.04 7.75 7.03 1bk8A16 GLY 33 H -0.09 0.24 0.23 -0.55 8.43 8.26 1bk8A16 GLY 33 HA2 -0.15 0.19 0.82 -0.51 4.01 4.36 1bk8A16 GLY 33 HA3 -0.13 0.04 0.16 -0.51 4.01 3.58 1bk8A16 ALA 34 H -0.06 0.81 0.20 -0.55 8.40 8.79 1bk8A16 ALA 34 HA -0.00 -0.03 0.42 -0.75 4.34 3.98 1bk8A16 ALA 34 HB3 0.17 0.06 -0.03 -0.04 1.41 1.57 1bk8A16 CYS 35 H 0.02 0.07 0.16 -0.55 8.50 8.21 1bk8A16 CYS 35 HA -0.07 0.11 0.58 -0.75 4.58 4.44 1bk8A16 CYS 35 HB2 0.00 -0.15 0.03 -0.04 2.97 2.81 1bk8A16 CYS 35 HB3 0.30 0.07 0.01 -0.04 2.97 3.30 1bk8A16 HIS 36 H 0.19 0.70 0.37 -0.55 8.41 9.13 1bk8A16 HIS 36 HA -0.20 0.10 0.58 -0.75 4.63 4.35 1bk8A16 HIS 36 HB2 -0.29 -0.04 -0.09 -0.04 3.26 2.81 1bk8A16 HIS 36 HB3 -0.36 0.08 -0.02 -0.04 3.20 2.85 1bk8A16 HIS 36 HD2 -2.17 -0.03 -0.11 -0.04 6.97 4.63 1bk8A16 HIS 36 HE1 0.14 -0.03 -0.17 -0.04 7.75 7.64 1bk8A16 LYS 37 H -1.11 0.19 0.12 -0.55 8.42 7.06 1bk8A16 LYS 37 HA -0.95 0.15 0.52 -0.75 4.32 3.28 1bk8A16 LYS 37 HB2 -2.76 0.00 0.00 -0.04 1.87 -0.93 1bk8A16 LYS 37 HB3 -0.84 0.02 0.07 -0.04 1.79 1.00 1bk8A16 LYS 37 HG2 -0.43 -0.09 -0.26 -0.04 1.46 0.63 1bk8A16 LYS 37 HG3 -0.68 0.03 -0.32 -0.04 1.46 0.45 1bk8A16 LYS 37 HD2 -0.22 0.02 -0.06 -0.04 1.69 1.39 1bk8A16 LYS 37 HD3 -0.16 -0.04 -0.07 -0.04 1.68 1.37 1bk8A16 LYS 37 HE2 0.21 0.04 -0.08 -0.04 2.99 3.12 1bk8A16 LYS 37 HE3 0.34 -0.00 -0.04 -0.04 2.99 3.24 1bk8A16 ARG 38 H -0.20 0.70 0.17 -0.55 8.46 8.58 1bk8A16 ARG 38 HA -0.12 0.06 0.67 -0.75 4.34 4.20 1bk8A16 ARG 38 HB2 0.12 0.04 -0.18 -0.04 1.90 1.85 1bk8A16 ARG 38 HB3 0.11 0.03 -0.01 -0.04 1.80 1.88 1bk8A16 ARG 38 HG2 -0.14 0.14 0.03 -0.04 1.67 1.65 1bk8A16 ARG 38 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1bk8A16 ARG 38 HD2 0.04 0.02 -0.01 -0.04 3.22 3.22 1bk8A16 ARG 38 HD3 -0.04 -0.12 0.11 -0.04 3.22 3.13 1bk8A16 GLU 39 H -0.05 0.18 0.13 -0.55 8.60 8.31 1bk8A16 GLU 39 HA -0.03 0.05 0.32 -0.75 4.29 3.88 1bk8A16 GLU 39 HB2 0.16 0.13 0.05 -0.04 2.09 2.39 1bk8A16 GLU 39 HB3 0.09 0.03 0.22 -0.04 1.99 2.29 1bk8A16 GLU 39 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 1bk8A16 GLU 39 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1bk8A16 ASN 40 H -0.14 0.02 -0.31 -0.55 8.53 7.56 1bk8A16 ASN 40 HA -0.18 -0.03 0.15 -0.75 4.76 3.94 1bk8A16 ASN 40 HB2 -0.13 -0.06 -0.18 -0.04 2.88 2.47 1bk8A16 ASN 40 HB3 -0.30 0.21 0.13 -0.04 2.79 2.78 1bk8A16 ASN 40 HD21 -0.10 0.04 0.04 -0.04 7.03 6.97 1bk8A16 ASN 40 HD22 -0.03 -0.01 0.04 -0.04 7.74 7.70 1bk8A16 HIS 41 H -0.10 0.51 -0.47 -0.55 8.41 7.81 1bk8A16 HIS 41 HA 0.09 0.11 0.86 -0.75 4.63 4.94 1bk8A16 HIS 41 HB2 0.01 0.13 0.13 -0.04 3.26 3.50 1bk8A16 HIS 41 HB3 0.05 -0.01 -0.03 -0.04 3.20 3.17 1bk8A16 HIS 41 HD2 0.07 -0.05 0.03 -0.04 6.97 6.97 1bk8A16 HIS 41 HE1 0.01 -0.05 0.01 -0.04 7.75 7.69 1bk8A16 TRP 42 H 0.38 0.19 0.15 -0.55 7.97 8.14 1bk8A16 TRP 42 HA 0.08 0.23 0.65 -0.75 4.62 4.83 1bk8A16 TRP 42 HB2 0.08 0.03 0.27 -0.04 3.23 3.57 1bk8A16 TRP 42 HB3 0.04 -0.09 -0.09 -0.04 3.23 3.04 1bk8A16 TRP 42 HD1 0.03 0.05 -0.03 -0.04 7.22 7.23 1bk8A16 TRP 42 HE1 0.02 0.03 -0.04 -0.04 10.20 10.16 1bk8A16 TRP 42 HE3 0.03 -0.03 -0.40 -0.04 7.59 7.15 1bk8A16 TRP 42 HZ2 0.02 0.03 -0.02 -0.04 7.44 7.43 1bk8A16 TRP 42 HZ3 0.05 0.12 -0.34 -0.04 7.13 6.92 1bk8A16 TRP 42 HH2 0.03 0.05 -0.02 -0.04 7.19 7.20 1bk8A16 LYS 43 H 0.17 0.79 0.41 -0.55 8.42 9.23 1bk8A16 LYS 43 HA -0.06 0.22 0.86 -0.75 4.32 4.59 1bk8A16 LYS 43 HB2 -0.25 -0.03 -0.05 -0.04 1.87 1.51 1bk8A16 LYS 43 HB3 -0.28 -0.07 0.07 -0.04 1.79 1.47 1bk8A16 LYS 43 HG2 0.18 0.14 0.08 -0.04 1.46 1.82 1bk8A16 LYS 43 HG3 -0.04 -0.01 -0.01 -0.04 1.46 1.36 1bk8A16 LYS 43 HD2 0.12 -0.04 -0.83 -0.04 1.69 0.90 1bk8A16 LYS 43 HD3 0.11 0.07 -0.15 -0.04 1.68 1.66 1bk8A16 LYS 43 HE2 -0.02 -0.00 -0.08 -0.04 2.99 2.85 1bk8A16 LYS 43 HE3 -0.08 -0.03 -0.02 -0.04 2.99 2.81 1bk8A16 CYS 44 H -0.62 0.23 0.01 -0.55 8.50 7.58 1bk8A16 CYS 44 HA -0.46 0.04 0.63 -0.75 4.58 4.04 1bk8A16 CYS 44 HB2 -2.04 -0.06 -0.00 -0.04 2.97 0.83 1bk8A16 CYS 44 HB3 -1.37 -0.01 0.10 -0.04 2.97 1.65 1bk8A16 PHE 45 H -0.13 0.63 0.23 -0.55 8.34 8.52 1bk8A16 PHE 45 HA -0.22 0.12 0.76 -0.75 4.62 4.52 1bk8A16 PHE 45 HB2 -0.67 0.14 0.09 -0.04 3.15 2.66 1bk8A16 PHE 45 HB3 -0.38 0.04 -0.08 -0.04 3.06 2.61 1bk8A16 PHE 45 HD2 -0.23 0.08 -0.23 -0.04 7.28 6.85 1bk8A16 PHE 45 HE2 -0.04 0.04 -0.11 -0.04 7.38 7.23 1bk8A16 PHE 45 HZ -0.02 0.00 -0.08 -0.04 7.32 7.19 1bk8A16 CYS 46 H -0.07 0.81 0.37 -0.55 8.50 9.07 1bk8A16 CYS 46 HA 0.04 0.16 0.93 -0.75 4.58 4.96 1bk8A16 CYS 46 HB2 0.23 0.06 0.09 -0.04 2.97 3.31 1bk8A16 CYS 46 HB3 0.10 0.02 0.08 -0.04 2.97 3.13 1bk8A16 TYR 47 H 0.10 0.65 0.26 -0.55 8.29 8.75 1bk8A16 TYR 47 HA 0.15 0.23 0.58 -0.75 4.56 4.77 1bk8A16 TYR 47 HB2 -0.14 0.05 0.02 -0.04 3.06 2.95 1bk8A16 TYR 47 HB3 0.17 -0.02 -0.14 -0.04 2.98 2.94 1bk8A16 TYR 47 HD2 -0.12 0.01 -0.31 -0.04 7.15 6.68 1bk8A16 TYR 47 HE2 0.02 0.03 -0.19 -0.04 6.85 6.66 1bk8A16 PHE 48 H 0.38 0.72 0.16 -0.55 8.34 9.04 1bk8A16 PHE 48 HA 0.07 0.02 0.53 -0.75 4.62 4.48 1bk8A16 PHE 48 HB2 0.02 0.12 0.26 -0.04 3.15 3.51 1bk8A16 PHE 48 HB3 0.04 0.07 0.13 -0.04 3.06 3.25 1bk8A16 PHE 48 HD2 0.01 0.07 -0.12 -0.04 7.28 7.20 1bk8A16 PHE 48 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 1bk8A16 PHE 48 HZ 0.03 -0.03 -0.01 -0.04 7.32 7.27 1bk8A16 ASN 49 H 0.23 0.11 0.23 -0.55 8.53 8.56 1bk8A16 ASN 49 HA 0.13 0.09 0.10 -0.75 4.76 4.33 1bk8A16 ASN 49 HB2 0.10 0.13 0.27 -0.04 2.88 3.33 1bk8A16 ASN 49 HB3 0.08 0.05 0.23 -0.04 2.79 3.11 1bk8A16 ASN 49 HD21 0.08 0.04 0.04 -0.04 7.03 7.15 1bk8A16 ASN 49 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 1bk8A16 CYS 50 H 0.12 0.49 -0.39 -0.55 8.50 8.17 1bk8A16 CYS 50 HA 0.10 -0.03 -0.43 -0.75 4.58 3.46 1bk8A16 CYS 50 HB2 0.16 -0.10 -0.25 -0.04 2.97 2.74 1bk8A16 CYS 50 HB3 0.09 0.09 -0.02 -0.04 2.97 3.09