============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 7.268 9.733 -6.671 -99.200 -91.000 PHE 4 1.000 7.512 0.908 -4.560 -99.200 -91.000 TRP 10 1.040 -6.601 0.914 5.902 -99.200 -91.000 TRP6 10 1.020 -6.141 3.221 5.811 -99.200 -91.000 HIS 12 0.900 -8.851 -0.082 -3.994 -99.200 -91.000 TRP 29 1.040 -2.652 -0.684 -8.779 -99.200 -91.000 TRP6 29 1.020 -0.660 0.570 -8.920 -99.200 -91.000 TYR 31 0.840 0.332 2.052 3.075 -99.200 -91.000 TYR 42 0.840 -13.026 -13.442 3.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA20 ILE 1 HA 0.04 0.02 0.13 -0.75 4.18 3.62 1d6bA20 ILE 1 HB 0.01 0.03 0.04 -0.04 1.89 1.93 1d6bA20 ILE 1 HG12 0.02 0.02 0.00 -0.04 1.49 1.49 1d6bA20 ILE 1 HG13 -0.08 0.03 -0.08 -0.04 1.21 1.05 1d6bA20 ILE 1 HG23 0.18 -0.03 -0.02 -0.04 0.93 1.02 1d6bA20 ILE 1 HD13 -0.03 0.00 -0.02 -0.04 0.88 0.79 1d6bA20 MET 2 H 0.17 0.17 0.08 -0.55 8.47 8.34 1d6bA20 MET 2 HA 0.21 -0.03 0.33 -0.75 4.52 4.28 1d6bA20 MET 2 HB2 -0.06 0.09 0.04 -0.04 2.15 2.17 1d6bA20 MET 2 HB3 0.04 0.00 0.15 -0.04 2.03 2.18 1d6bA20 MET 2 HG2 0.08 -0.01 0.08 -0.04 2.63 2.75 1d6bA20 MET 2 HG3 0.02 -0.02 -0.09 -0.04 2.56 2.44 1d6bA20 MET 2 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1d6bA20 PHE 3 H 0.38 -0.27 -0.34 -0.55 8.34 7.56 1d6bA20 PHE 3 HA 0.06 0.16 0.71 -0.75 4.62 4.80 1d6bA20 PHE 3 HB2 0.08 0.33 -0.12 -0.04 3.15 3.40 1d6bA20 PHE 3 HB3 0.08 -0.08 -0.13 -0.04 3.06 2.89 1d6bA20 PHE 3 HD2 0.01 -0.02 0.12 -0.04 7.28 7.35 1d6bA20 PHE 3 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.32 1d6bA20 PHE 3 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25 1d6bA20 PHE 4 H 0.50 -0.18 0.05 -0.55 8.34 8.15 1d6bA20 PHE 4 HA 0.09 -0.03 0.31 -0.75 4.62 4.24 1d6bA20 PHE 4 HB2 0.02 0.44 0.05 -0.04 3.15 3.62 1d6bA20 PHE 4 HB3 -0.04 -0.03 0.26 -0.04 3.06 3.21 1d6bA20 PHE 4 HD2 0.03 -0.09 -0.09 -0.04 7.28 7.09 1d6bA20 PHE 4 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1d6bA20 PHE 4 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 1d6bA20 GLU 5 H 0.26 0.05 -0.09 -0.55 8.60 8.27 1d6bA20 GLU 5 HA 0.05 0.23 0.75 -0.75 4.29 4.57 1d6bA20 GLU 5 HB2 0.11 0.02 -0.08 -0.04 2.09 2.10 1d6bA20 GLU 5 HB3 0.12 -0.01 0.08 -0.04 1.99 2.14 1d6bA20 GLU 5 HG2 0.04 0.05 0.17 -0.04 2.34 2.56 1d6bA20 GLU 5 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1d6bA20 MET 6 H 0.07 0.12 -0.55 -0.55 8.47 7.57 1d6bA20 MET 6 HA 0.32 0.03 0.18 -0.75 4.52 4.30 1d6bA20 MET 6 HB2 0.05 0.11 -0.13 -0.04 2.15 2.13 1d6bA20 MET 6 HB3 0.17 -0.15 -0.11 -0.04 2.03 1.89 1d6bA20 MET 6 HG2 0.11 -0.38 0.14 -0.04 2.63 2.46 1d6bA20 MET 6 HG3 0.03 0.02 -0.01 -0.04 2.56 2.55 1d6bA20 MET 6 HE3 -0.33 0.00 0.02 -0.04 2.10 1.74 1d6bA20 GLN 7 H 0.14 0.12 -0.21 -0.55 8.47 7.98 1d6bA20 GLN 7 HA -0.07 0.20 0.88 -0.75 4.36 4.62 1d6bA20 GLN 7 HB2 -0.06 0.17 -0.08 -0.04 2.15 2.14 1d6bA20 GLN 7 HB3 -0.28 0.02 -0.14 -0.04 2.02 1.57 1d6bA20 GLN 7 HG2 -0.17 -0.02 -0.05 -0.04 2.40 2.13 1d6bA20 GLN 7 HG3 -0.06 0.19 -0.28 -0.04 2.39 2.20 1d6bA20 GLN 7 HE21 -0.69 0.03 -0.10 -0.04 6.97 6.17 1d6bA20 GLN 7 HE22 -0.18 -0.01 -0.05 -0.04 7.69 7.40 1d6bA20 ALA 8 H -0.45 0.21 0.09 -0.55 8.40 7.70 1d6bA20 ALA 8 HA -1.15 0.51 0.53 -0.75 4.34 3.48 1d6bA20 ALA 8 HB3 -3.00 -0.05 0.17 -0.04 1.41 -1.51 1d6bA20 CYS 9 H -0.57 0.55 0.02 -0.55 8.50 7.94 1d6bA20 CYS 9 HA -0.10 0.20 0.23 -0.75 4.58 4.16 1d6bA20 CYS 9 HB2 -0.09 -0.05 -0.24 -0.04 2.97 2.55 1d6bA20 CYS 9 HB3 0.04 -0.08 -0.21 -0.04 2.97 2.69 1d6bA20 TRP 10 H -1.21 -0.09 -0.95 -0.55 7.97 5.18 1d6bA20 TRP 10 HA 0.01 0.09 0.57 -0.75 4.62 4.53 1d6bA20 TRP 10 HB2 -0.02 0.07 -0.05 -0.04 3.23 3.20 1d6bA20 TRP 10 HB3 -0.02 0.05 0.04 -0.04 3.23 3.26 1d6bA20 TRP 10 HD1 -0.06 0.02 -0.10 -0.04 7.22 7.04 1d6bA20 TRP 10 HE1 -0.15 -0.10 0.03 -0.04 10.20 9.94 1d6bA20 TRP 10 HE3 -0.03 0.08 0.01 -0.04 7.59 7.60 1d6bA20 TRP 10 HZ2 -0.17 0.02 -0.03 -0.04 7.44 7.22 1d6bA20 TRP 10 HZ3 -0.02 0.05 0.03 -0.04 7.13 7.14 1d6bA20 TRP 10 HH2 -0.04 0.04 0.01 -0.04 7.19 7.16 1d6bA20 SER 11 H -0.34 0.02 0.05 -0.55 8.46 7.64 1d6bA20 SER 11 HA 0.09 0.00 0.30 -0.75 4.49 4.12 1d6bA20 SER 11 HB2 -0.32 -0.14 0.14 -0.04 3.95 3.58 1d6bA20 SER 11 HB3 -0.29 0.06 -0.14 -0.04 3.93 3.52 1d6bA20 HIS 12 H 0.01 0.04 -1.33 -0.55 8.41 6.59 1d6bA20 HIS 12 HA 0.01 0.12 0.81 -0.75 4.63 4.81 1d6bA20 HIS 12 HB2 -0.04 0.00 -0.14 -0.04 3.26 3.04 1d6bA20 HIS 12 HB3 0.01 0.03 -0.16 -0.04 3.20 3.03 1d6bA20 HIS 12 HD2 0.05 0.38 0.11 -0.04 6.97 7.46 1d6bA20 HIS 12 HE1 0.00 -0.07 -0.00 -0.04 7.75 7.64 1d6bA20 SER 13 H 0.13 0.18 0.11 -0.55 8.46 8.33 1d6bA20 SER 13 HA 0.12 -0.08 0.46 -0.75 4.49 4.24 1d6bA20 SER 13 HB2 0.09 -0.08 -0.12 -0.04 3.95 3.80 1d6bA20 SER 13 HB3 0.09 0.37 0.68 -0.04 3.93 5.03 1d6bA20 GLY 14 H 0.11 0.15 0.19 -0.55 8.43 8.33 1d6bA20 GLY 14 HA2 0.07 0.37 0.90 -0.51 4.01 4.84 1d6bA20 GLY 14 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 1d6bA20 VAL 15 H 0.02 0.60 0.19 -0.55 8.24 8.51 1d6bA20 VAL 15 HA 0.02 0.16 0.77 -0.75 4.13 4.33 1d6bA20 VAL 15 HB -0.06 -0.16 -0.13 -0.04 2.12 1.73 1d6bA20 VAL 15 HG13 -0.07 -0.12 -0.02 -0.04 0.97 0.71 1d6bA20 VAL 15 HG23 -0.10 0.10 -0.31 -0.04 0.95 0.60 1d6bA20 CYS 16 H 0.00 0.23 0.11 -0.55 8.50 8.29 1d6bA20 CYS 16 HA 0.01 0.54 1.12 -0.75 4.58 5.50 1d6bA20 CYS 16 HB2 0.04 -0.04 0.09 -0.04 2.97 3.01 1d6bA20 CYS 16 HB3 0.03 -0.03 -0.06 -0.04 2.97 2.87 1d6bA20 ARG 17 H -0.00 0.42 0.16 -0.55 8.46 8.48 1d6bA20 ARG 17 HA -0.01 0.19 0.96 -0.75 4.34 4.73 1d6bA20 ARG 17 HB2 -0.01 0.03 -0.16 -0.04 1.90 1.72 1d6bA20 ARG 17 HB3 -0.03 0.06 0.01 -0.04 1.80 1.80 1d6bA20 ARG 17 HG2 -0.02 -0.13 -0.12 -0.04 1.67 1.36 1d6bA20 ARG 17 HG3 -0.02 -0.01 -0.20 -0.04 1.67 1.40 1d6bA20 ARG 17 HD2 -0.07 -0.10 -0.11 -0.04 3.22 2.90 1d6bA20 ARG 17 HD3 -0.04 0.64 0.10 -0.04 3.22 3.87 1d6bA20 ASP 18 H -0.00 0.17 0.11 -0.55 8.40 8.14 1d6bA20 ASP 18 HA 0.01 0.02 0.39 -0.75 4.63 4.30 1d6bA20 ASP 18 HB2 0.00 0.06 0.13 -0.04 2.71 2.86 1d6bA20 ASP 18 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 1d6bA20 LYS 19 H 0.01 0.38 0.44 -0.55 8.42 8.69 1d6bA20 LYS 19 HA 0.00 0.01 0.38 -0.75 4.32 3.96 1d6bA20 LYS 19 HB2 0.01 0.35 0.30 -0.04 1.87 2.49 1d6bA20 LYS 19 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.72 1d6bA20 LYS 19 HG2 0.00 -0.10 -0.13 -0.04 1.46 1.19 1d6bA20 LYS 19 HG3 0.01 -0.02 -0.20 -0.04 1.46 1.22 1d6bA20 LYS 19 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1d6bA20 LYS 19 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1d6bA20 LYS 19 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1d6bA20 LYS 19 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1d6bA20 SER 20 H 0.00 -0.19 -1.31 -0.55 8.46 6.41 1d6bA20 SER 20 HA -0.00 0.17 0.65 -0.75 4.49 4.56 1d6bA20 SER 20 HB2 0.00 -0.08 -0.01 -0.04 3.95 3.82 1d6bA20 SER 20 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 1d6bA20 GLU 21 H -0.00 0.41 -0.38 -0.55 8.60 8.08 1d6bA20 GLU 21 HA -0.00 0.07 0.66 -0.75 4.29 4.26 1d6bA20 GLU 21 HB2 -0.01 0.20 -0.19 -0.04 2.09 2.05 1d6bA20 GLU 21 HB3 -0.01 -0.07 -0.30 -0.04 1.99 1.58 1d6bA20 GLU 21 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1d6bA20 GLU 21 HG3 -0.01 -0.08 -0.02 -0.04 2.34 2.18 1d6bA20 ARG 22 H -0.00 0.11 0.13 -0.55 8.46 8.15 1d6bA20 ARG 22 HA -0.00 0.26 0.76 -0.75 4.34 4.60 1d6bA20 ARG 22 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 1d6bA20 ARG 22 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1d6bA20 ARG 22 HG2 -0.00 0.09 -0.09 -0.04 1.67 1.63 1d6bA20 ARG 22 HG3 0.00 0.01 -0.03 -0.04 1.67 1.61 1d6bA20 ARG 22 HD2 0.00 -0.02 0.03 -0.04 3.22 3.18 1d6bA20 ARG 22 HD3 0.00 0.02 0.03 -0.04 3.22 3.22 1d6bA20 ASN 23 H -0.00 0.00 -0.13 -0.55 8.53 7.85 1d6bA20 ASN 23 HA 0.01 0.25 0.84 -0.75 4.76 5.12 1d6bA20 ASN 23 HB2 0.01 -0.03 0.00 -0.04 2.88 2.82 1d6bA20 ASN 23 HB3 -0.01 -0.00 0.20 -0.04 2.79 2.95 1d6bA20 ASN 23 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1d6bA20 ASN 23 HD22 0.05 0.03 -0.01 -0.04 7.74 7.76 1d6bA20 CYS 24 H 0.00 0.34 -0.39 -0.55 8.50 7.90 1d6bA20 CYS 24 HA -0.01 0.08 0.74 -0.75 4.58 4.64 1d6bA20 CYS 24 HB2 -0.01 -0.05 -0.37 -0.04 2.97 2.51 1d6bA20 CYS 24 HB3 -0.01 0.09 -0.07 -0.04 2.97 2.94 1d6bA20 LYS 25 H 0.02 0.06 -0.03 -0.55 8.42 7.91 1d6bA20 LYS 25 HA 0.01 0.19 0.38 -0.75 4.32 4.14 1d6bA20 LYS 25 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 1d6bA20 LYS 25 HB3 0.03 0.17 0.09 -0.04 1.79 2.04 1d6bA20 LYS 25 HG2 0.04 -0.08 0.17 -0.04 1.46 1.55 1d6bA20 LYS 25 HG3 0.08 0.07 0.18 -0.04 1.46 1.75 1d6bA20 LYS 25 HD2 0.06 0.07 -0.04 -0.04 1.69 1.74 1d6bA20 LYS 25 HD3 0.09 0.04 -0.04 -0.04 1.68 1.73 1d6bA20 LYS 25 HE2 0.25 0.01 -0.01 -0.04 2.99 3.20 1d6bA20 LYS 25 HE3 0.09 0.09 0.00 -0.04 2.99 3.12 1d6bA20 PRO 26 HA -0.03 0.04 0.30 -0.51 4.44 4.24 1d6bA20 PRO 26 HB2 -0.04 -0.01 0.18 -0.04 2.28 2.36 1d6bA20 PRO 26 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 1d6bA20 PRO 26 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 1d6bA20 PRO 26 HG3 -0.02 0.04 0.11 -0.04 2.03 2.13 1d6bA20 PRO 26 HD2 -0.00 -0.04 0.24 -0.04 3.68 3.83 1d6bA20 PRO 26 HD3 -0.01 0.33 0.29 -0.04 3.65 4.21 1d6bA20 MET 27 H -0.03 0.44 0.39 -0.55 8.47 8.72 1d6bA20 MET 27 HA -0.04 0.05 0.94 -0.75 4.52 4.71 1d6bA20 MET 27 HB2 -0.01 0.06 0.00 -0.04 2.15 2.16 1d6bA20 MET 27 HB3 -0.02 0.06 -0.02 -0.04 2.03 2.02 1d6bA20 MET 27 HG2 -0.01 -0.13 -0.13 -0.04 2.63 2.31 1d6bA20 MET 27 HG3 -0.02 0.03 -0.16 -0.04 2.56 2.37 1d6bA20 MET 27 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.98 1d6bA20 ALA 28 H -0.09 0.12 0.04 -0.55 8.40 7.93 1d6bA20 ALA 28 HA -0.20 0.06 0.37 -0.75 4.34 3.82 1d6bA20 ALA 28 HB3 -0.48 -0.01 0.11 -0.04 1.41 1.00 1d6bA20 TRP 29 H -0.63 0.05 0.11 -0.55 7.97 6.95 1d6bA20 TRP 29 HA -0.01 -0.10 0.36 -0.75 4.62 4.12 1d6bA20 TRP 29 HB2 0.06 0.14 -0.10 -0.04 3.23 3.29 1d6bA20 TRP 29 HB3 0.08 0.02 0.08 -0.04 3.23 3.37 1d6bA20 TRP 29 HD1 -0.00 0.04 -0.09 -0.04 7.22 7.13 1d6bA20 TRP 29 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.16 1d6bA20 TRP 29 HE3 -0.02 -0.04 -0.03 -0.04 7.59 7.46 1d6bA20 TRP 29 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 1d6bA20 TRP 29 HZ3 -0.02 -0.10 -0.04 -0.04 7.13 6.94 1d6bA20 TRP 29 HH2 -0.00 -0.01 0.02 -0.04 7.19 7.16 1d6bA20 THR 30 H 0.11 0.04 -0.04 -0.55 8.28 7.84 1d6bA20 THR 30 HA 0.07 -0.22 0.48 -0.75 4.39 3.97 1d6bA20 THR 30 HB 0.20 0.10 0.37 -0.04 4.32 4.95 1d6bA20 THR 30 HG23 0.09 0.13 -0.41 -0.04 1.22 0.99 1d6bA20 TYR 31 H -0.03 0.22 -0.34 -0.55 8.29 7.59 1d6bA20 TYR 31 HA -0.05 0.22 0.79 -0.75 4.56 4.77 1d6bA20 TYR 31 HB2 -0.02 0.08 0.07 -0.04 3.06 3.15 1d6bA20 TYR 31 HB3 -0.04 -0.09 -0.26 -0.04 2.98 2.55 1d6bA20 TYR 31 HD2 -0.04 -0.06 -0.22 -0.04 7.15 6.79 1d6bA20 TYR 31 HE2 -0.01 -0.01 -0.11 -0.04 6.85 6.68 1d6bA20 CYS 32 H 0.04 0.26 0.09 -0.55 8.50 8.34 1d6bA20 CYS 32 HA -0.10 0.11 0.80 -0.75 4.58 4.65 1d6bA20 CYS 32 HB2 0.03 0.13 -0.03 -0.04 2.97 3.05 1d6bA20 CYS 32 HB3 0.07 -0.12 0.09 -0.04 2.97 2.96 1d6bA20 GLU 33 H 0.12 0.16 0.10 -0.55 8.60 8.44 1d6bA20 GLU 33 HA 0.13 0.20 0.55 -0.75 4.29 4.42 1d6bA20 GLU 33 HB2 0.09 -0.03 0.12 -0.04 2.09 2.23 1d6bA20 GLU 33 HB3 0.06 0.02 0.10 -0.04 1.99 2.12 1d6bA20 GLU 33 HG2 0.12 0.05 0.08 -0.04 2.34 2.55 1d6bA20 GLU 33 HG3 0.08 0.00 0.02 -0.04 2.34 2.40 1d6bA20 ASN 34 H 0.10 0.04 -0.67 -0.55 8.53 7.44 1d6bA20 ASN 34 HA 0.07 0.24 0.95 -0.75 4.76 5.27 1d6bA20 ASN 34 HB2 0.05 0.06 -0.10 -0.04 2.88 2.85 1d6bA20 ASN 34 HB3 0.05 -0.06 0.07 -0.04 2.79 2.81 1d6bA20 ASN 34 HD21 0.02 0.07 -0.09 -0.04 7.03 7.00 1d6bA20 ASN 34 HD22 0.03 0.02 -0.10 -0.04 7.74 7.64 1d6bA20 ARG 35 H 0.07 0.24 0.11 -0.55 8.46 8.32 1d6bA20 ARG 35 HA 0.09 0.20 0.54 -0.75 4.34 4.41 1d6bA20 ARG 35 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 1d6bA20 ARG 35 HB3 0.04 0.03 0.05 -0.04 1.80 1.89 1d6bA20 ARG 35 HG2 0.07 0.03 0.03 -0.04 1.67 1.76 1d6bA20 ARG 35 HG3 0.05 0.02 0.02 -0.04 1.67 1.71 1d6bA20 ARG 35 HD2 0.05 0.02 0.07 -0.04 3.22 3.32 1d6bA20 ARG 35 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 1d6bA20 ASN 36 H 0.05 -0.12 -0.48 -0.55 8.53 7.42 1d6bA20 ASN 36 HA 0.03 0.29 0.80 -0.75 4.76 5.12 1d6bA20 ASN 36 HB2 0.03 0.01 -0.13 -0.04 2.88 2.74 1d6bA20 ASN 36 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.69 1d6bA20 ASN 36 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 1d6bA20 ASN 36 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69 1d6bA20 GLN 37 H 0.05 0.09 -0.23 -0.55 8.47 7.84 1d6bA20 GLN 37 HA 0.02 -0.02 0.82 -0.75 4.36 4.42 1d6bA20 GLN 37 HB2 0.04 -0.13 -0.02 -0.04 2.15 2.00 1d6bA20 GLN 37 HB3 0.04 0.02 -0.10 -0.04 2.02 1.94 1d6bA20 GLN 37 HG2 0.02 0.11 -0.45 -0.04 2.40 2.04 1d6bA20 GLN 37 HG3 0.02 -0.08 -0.31 -0.04 2.39 1.98 1d6bA20 GLN 37 HE21 0.01 -0.11 -0.16 -0.04 6.97 6.66 1d6bA20 GLN 37 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 1d6bA20 LYS 38 H 0.01 0.55 0.20 -0.55 8.42 8.63 1d6bA20 LYS 38 HA 0.01 0.21 0.83 -0.75 4.32 4.62 1d6bA20 LYS 38 HB2 -0.01 -0.05 -0.10 -0.04 1.87 1.67 1d6bA20 LYS 38 HB3 -0.01 0.04 0.02 -0.04 1.79 1.80 1d6bA20 LYS 38 HG2 0.00 0.00 -0.16 -0.04 1.46 1.26 1d6bA20 LYS 38 HG3 0.00 0.04 -0.00 -0.04 1.46 1.46 1d6bA20 LYS 38 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1d6bA20 LYS 38 HD3 -0.01 0.15 0.14 -0.04 1.68 1.92 1d6bA20 LYS 38 HE2 -0.01 0.04 -0.09 -0.04 2.99 2.89 1d6bA20 LYS 38 HE3 -0.01 -0.11 -0.13 -0.04 2.99 2.70 1d6bA20 CYS 39 H -0.01 0.23 0.12 -0.55 8.50 8.29 1d6bA20 CYS 39 HA 0.00 0.39 1.21 -0.75 4.58 5.43 1d6bA20 CYS 39 HB2 -0.00 -0.21 -0.10 -0.04 2.97 2.61 1d6bA20 CYS 39 HB3 -0.00 0.18 0.16 -0.04 2.97 3.27 1d6bA20 CYS 40 H -0.00 0.25 0.04 -0.55 8.50 8.24 1d6bA20 CYS 40 HA -0.00 0.80 0.72 -0.75 4.58 5.35 1d6bA20 CYS 40 HB2 0.00 -0.17 -0.03 -0.04 2.97 2.74 1d6bA20 CYS 40 HB3 -0.00 -0.25 -0.31 -0.04 2.97 2.37 1d6bA20 GLU 41 H 0.02 0.15 0.21 -0.55 8.60 8.44 1d6bA20 GLU 41 HA 0.03 0.18 0.39 -0.75 4.29 4.13 1d6bA20 GLU 41 HB2 0.04 -0.10 0.15 -0.04 2.09 2.14 1d6bA20 GLU 41 HB3 0.07 0.02 -0.04 -0.04 1.99 2.00 1d6bA20 GLU 41 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1d6bA20 GLU 41 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28 1d6bA20 TYR 42 H 0.12 -0.07 -0.17 -0.55 8.29 7.62 1d6bA20 TYR 42 HA 0.01 0.32 0.53 -0.75 4.56 4.68 1d6bA20 TYR 42 HB2 0.01 0.14 -0.08 -0.04 3.06 3.08 1d6bA20 TYR 42 HB3 0.00 -0.06 -0.07 -0.04 2.98 2.81 1d6bA20 TYR 42 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1d6bA20 TYR 42 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80