============================================================================= 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 10.308 9.387 -1.405 -99.200 -91.000 PHE 4 1.000 3.112 7.360 0.818 -99.200 -91.000 TRP 10 1.040 -6.452 1.257 5.870 -99.200 -91.000 TRP6 10 1.020 -6.216 3.574 5.544 -99.200 -91.000 HIS 12 0.900 -8.971 -0.668 -3.946 -99.200 -91.000 TRP 29 1.040 -2.797 -1.446 -8.881 -99.200 -91.000 TRP6 29 1.020 -0.607 -0.713 -9.362 -99.200 -91.000 TYR 31 0.840 -1.008 3.186 2.238 -99.200 -91.000 TYR 42 0.840 -12.959 -12.922 4.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA17 ILE 1 HA -0.19 -0.04 0.19 -0.75 4.18 3.39 1d6bA17 ILE 1 HB -0.05 -0.01 0.05 -0.04 1.89 1.84 1d6bA17 ILE 1 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 1d6bA17 ILE 1 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.12 1d6bA17 ILE 1 HG23 -0.02 -0.01 0.06 -0.04 0.93 0.91 1d6bA17 ILE 1 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.57 1d6bA17 MET 2 H -0.28 0.19 0.12 -0.55 8.47 7.95 1d6bA17 MET 2 HA -0.11 0.16 0.88 -0.75 4.52 4.70 1d6bA17 MET 2 HB2 -0.08 0.04 -0.06 -0.04 2.15 2.01 1d6bA17 MET 2 HB3 -0.06 0.01 -0.12 -0.04 2.03 1.81 1d6bA17 MET 2 HG2 -0.02 0.03 -0.06 -0.04 2.63 2.54 1d6bA17 MET 2 HG3 0.01 -0.09 -0.06 -0.04 2.56 2.38 1d6bA17 MET 2 HE3 -0.02 -0.00 -0.01 -0.04 2.10 2.03 1d6bA17 PHE 3 H 0.11 0.06 0.04 -0.55 8.34 8.00 1d6bA17 PHE 3 HA 0.07 0.23 0.88 -0.75 4.62 5.04 1d6bA17 PHE 3 HB2 0.24 -0.05 0.09 -0.04 3.15 3.38 1d6bA17 PHE 3 HB3 0.14 0.02 -0.01 -0.04 3.06 3.17 1d6bA17 PHE 3 HD2 0.05 -0.01 -0.05 -0.04 7.28 7.23 1d6bA17 PHE 3 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.29 1d6bA17 PHE 3 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 1d6bA17 PHE 4 H 0.45 0.17 0.07 -0.55 8.34 8.48 1d6bA17 PHE 4 HA -0.00 0.08 0.59 -0.75 4.62 4.54 1d6bA17 PHE 4 HB2 -0.19 -0.04 0.03 -0.04 3.15 2.92 1d6bA17 PHE 4 HB3 -0.02 0.13 -0.25 -0.04 3.06 2.87 1d6bA17 PHE 4 HD2 -0.28 -0.08 -0.01 -0.04 7.28 6.87 1d6bA17 PHE 4 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.24 1d6bA17 PHE 4 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1d6bA17 GLU 5 H 0.01 0.19 -0.00 -0.55 8.60 8.24 1d6bA17 GLU 5 HA -0.31 0.26 0.90 -0.75 4.29 4.39 1d6bA17 GLU 5 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.99 1d6bA17 GLU 5 HB3 -0.04 0.04 0.24 -0.04 1.99 2.19 1d6bA17 GLU 5 HG2 -0.16 0.04 -0.02 -0.04 2.34 2.16 1d6bA17 GLU 5 HG3 -0.07 0.00 0.01 -0.04 2.34 2.25 1d6bA17 MET 6 H -0.16 0.05 -0.25 -0.55 8.47 7.57 1d6bA17 MET 6 HA 0.20 0.21 0.64 -0.75 4.52 4.82 1d6bA17 MET 6 HB2 0.10 0.02 -0.13 -0.04 2.15 2.10 1d6bA17 MET 6 HB3 0.24 -0.35 -0.16 -0.04 2.03 1.72 1d6bA17 MET 6 HG2 0.18 -0.00 -0.01 -0.04 2.63 2.76 1d6bA17 MET 6 HG3 0.11 -0.05 -0.11 -0.04 2.56 2.47 1d6bA17 MET 6 HE3 -0.06 -0.00 0.04 -0.04 2.10 2.03 1d6bA17 GLN 7 H 0.22 0.01 -0.16 -0.55 8.47 8.00 1d6bA17 GLN 7 HA 0.11 0.12 0.69 -0.75 4.36 4.53 1d6bA17 GLN 7 HB2 0.17 0.21 -0.25 -0.04 2.15 2.24 1d6bA17 GLN 7 HB3 0.17 0.08 -0.12 -0.04 2.02 2.12 1d6bA17 GLN 7 HG2 0.07 0.15 -0.23 -0.04 2.40 2.36 1d6bA17 GLN 7 HG3 0.15 0.03 -0.12 -0.04 2.39 2.41 1d6bA17 GLN 7 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1d6bA17 GLN 7 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 1d6bA17 ALA 8 H -0.38 0.18 0.04 -0.55 8.40 7.70 1d6bA17 ALA 8 HA -1.64 0.62 0.57 -0.75 4.34 3.13 1d6bA17 ALA 8 HB3 -3.06 -0.03 0.13 -0.04 1.41 -1.59 1d6bA17 CYS 9 H -0.62 0.61 0.03 -0.55 8.50 7.97 1d6bA17 CYS 9 HA -0.15 0.23 0.23 -0.75 4.58 4.14 1d6bA17 CYS 9 HB2 -0.09 -0.06 -0.24 -0.04 2.97 2.54 1d6bA17 CYS 9 HB3 0.03 -0.09 -0.20 -0.04 2.97 2.67 1d6bA17 TRP 10 H -1.16 -0.05 -0.67 -0.55 7.97 5.54 1d6bA17 TRP 10 HA 0.00 0.14 0.48 -0.75 4.62 4.49 1d6bA17 TRP 10 HB2 -0.02 0.06 -0.05 -0.04 3.23 3.19 1d6bA17 TRP 10 HB3 -0.02 0.05 0.04 -0.04 3.23 3.26 1d6bA17 TRP 10 HD1 -0.06 0.01 -0.05 -0.04 7.22 7.09 1d6bA17 TRP 10 HE1 -0.13 -0.09 0.04 -0.04 10.20 9.98 1d6bA17 TRP 10 HE3 -0.02 0.07 -0.00 -0.04 7.59 7.60 1d6bA17 TRP 10 HZ2 -0.10 0.02 -0.03 -0.04 7.44 7.29 1d6bA17 TRP 10 HZ3 0.01 0.05 0.02 -0.04 7.13 7.16 1d6bA17 TRP 10 HH2 0.03 0.04 0.00 -0.04 7.19 7.23 1d6bA17 SER 11 H -0.36 0.02 -0.05 -0.55 8.46 7.52 1d6bA17 SER 11 HA 0.11 0.01 0.32 -0.75 4.49 4.17 1d6bA17 SER 11 HB2 -0.09 -0.09 0.11 -0.04 3.95 3.84 1d6bA17 SER 11 HB3 -0.25 0.08 -0.05 -0.04 3.93 3.66 1d6bA17 HIS 12 H 0.02 -0.01 -1.83 -0.55 8.41 6.05 1d6bA17 HIS 12 HA 0.00 0.12 0.78 -0.75 4.63 4.78 1d6bA17 HIS 12 HB2 -0.08 0.03 -0.22 -0.04 3.26 2.96 1d6bA17 HIS 12 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 1d6bA17 HIS 12 HD2 -0.00 -0.09 -0.09 -0.04 6.97 6.75 1d6bA17 HIS 12 HE1 0.05 -0.07 -0.01 -0.04 7.75 7.67 1d6bA17 SER 13 H 0.08 0.37 0.01 -0.55 8.46 8.37 1d6bA17 SER 13 HA 0.10 -0.05 0.45 -0.75 4.49 4.23 1d6bA17 SER 13 HB2 0.05 -0.06 -0.01 -0.04 3.95 3.90 1d6bA17 SER 13 HB3 0.08 0.06 0.18 -0.04 3.93 4.20 1d6bA17 GLY 14 H 0.10 0.14 -0.00 -0.55 8.43 8.12 1d6bA17 GLY 14 HA2 0.08 0.45 1.01 -0.51 4.01 5.03 1d6bA17 GLY 14 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 1d6bA17 VAL 15 H 0.02 0.51 0.19 -0.55 8.24 8.41 1d6bA17 VAL 15 HA 0.03 0.11 0.77 -0.75 4.13 4.29 1d6bA17 VAL 15 HB -0.06 0.03 -0.07 -0.04 2.12 1.98 1d6bA17 VAL 15 HG13 -0.08 -0.03 -0.06 -0.04 0.97 0.76 1d6bA17 VAL 15 HG23 -0.06 -0.00 -0.32 -0.04 0.95 0.53 1d6bA17 CYS 16 H 0.00 0.19 0.10 -0.55 8.50 8.25 1d6bA17 CYS 16 HA 0.01 0.60 1.09 -0.75 4.58 5.52 1d6bA17 CYS 16 HB2 0.04 -0.04 0.11 -0.04 2.97 3.04 1d6bA17 CYS 16 HB3 0.04 -0.00 -0.07 -0.04 2.97 2.90 1d6bA17 ARG 17 H -0.01 0.54 0.21 -0.55 8.46 8.65 1d6bA17 ARG 17 HA -0.01 0.18 0.96 -0.75 4.34 4.71 1d6bA17 ARG 17 HB2 -0.02 0.04 -0.06 -0.04 1.90 1.82 1d6bA17 ARG 17 HB3 -0.03 0.01 0.07 -0.04 1.80 1.80 1d6bA17 ARG 17 HG2 -0.03 -0.15 -0.21 -0.04 1.67 1.23 1d6bA17 ARG 17 HG3 -0.03 0.02 -0.12 -0.04 1.67 1.50 1d6bA17 ARG 17 HD2 -0.10 -0.07 -0.15 -0.04 3.22 2.86 1d6bA17 ARG 17 HD3 -0.08 0.31 -0.00 -0.04 3.22 3.40 1d6bA17 ASP 18 H -0.01 0.13 0.15 -0.55 8.40 8.12 1d6bA17 ASP 18 HA -0.00 0.08 0.41 -0.75 4.63 4.36 1d6bA17 ASP 18 HB2 -0.01 -0.01 0.06 -0.04 2.71 2.70 1d6bA17 ASP 18 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 1d6bA17 LYS 19 H 0.00 0.31 0.33 -0.55 8.42 8.51 1d6bA17 LYS 19 HA -0.01 0.05 0.41 -0.75 4.32 4.02 1d6bA17 LYS 19 HB2 -0.00 -0.00 0.04 -0.04 1.87 1.86 1d6bA17 LYS 19 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1d6bA17 LYS 19 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1d6bA17 LYS 19 HG3 0.00 0.23 0.27 -0.04 1.46 1.92 1d6bA17 LYS 19 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1d6bA17 LYS 19 HD3 -0.00 -0.57 0.09 -0.04 1.68 1.16 1d6bA17 LYS 19 HE2 -0.00 0.04 -0.35 -0.04 2.99 2.63 1d6bA17 LYS 19 HE3 -0.00 0.04 -0.13 -0.04 2.99 2.86 1d6bA17 SER 20 H -0.00 -0.07 -0.56 -0.55 8.46 7.27 1d6bA17 SER 20 HA -0.01 0.26 0.74 -0.75 4.49 4.73 1d6bA17 SER 20 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.84 1d6bA17 SER 20 HB3 -0.00 -0.02 0.01 -0.04 3.93 3.88 1d6bA17 GLU 21 H -0.01 0.60 -0.41 -0.55 8.60 8.24 1d6bA17 GLU 21 HA -0.01 -0.04 0.35 -0.75 4.29 3.84 1d6bA17 GLU 21 HB2 -0.01 0.26 -0.04 -0.04 2.09 2.26 1d6bA17 GLU 21 HB3 -0.01 0.01 -0.22 -0.04 1.99 1.72 1d6bA17 GLU 21 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 1d6bA17 GLU 21 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1d6bA17 ARG 22 H -0.01 0.07 0.15 -0.55 8.46 8.12 1d6bA17 ARG 22 HA -0.00 0.25 0.72 -0.75 4.34 4.55 1d6bA17 ARG 22 HB2 -0.00 -0.05 0.12 -0.04 1.90 1.92 1d6bA17 ARG 22 HB3 0.00 0.01 0.03 -0.04 1.80 1.80 1d6bA17 ARG 22 HG2 -0.00 0.10 -0.01 -0.04 1.67 1.72 1d6bA17 ARG 22 HG3 -0.00 -0.00 0.01 -0.04 1.67 1.63 1d6bA17 ARG 22 HD2 0.00 -0.02 0.02 -0.04 3.22 3.17 1d6bA17 ARG 22 HD3 -0.00 -0.00 0.06 -0.04 3.22 3.23 1d6bA17 ASN 23 H -0.01 -0.02 -0.15 -0.55 8.53 7.81 1d6bA17 ASN 23 HA 0.01 0.25 0.83 -0.75 4.76 5.09 1d6bA17 ASN 23 HB2 0.00 -0.04 -0.05 -0.04 2.88 2.75 1d6bA17 ASN 23 HB3 -0.01 -0.00 0.19 -0.04 2.79 2.92 1d6bA17 ASN 23 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1d6bA17 ASN 23 HD22 0.09 0.01 -0.00 -0.04 7.74 7.79 1d6bA17 CYS 24 H -0.01 0.31 -0.38 -0.55 8.50 7.87 1d6bA17 CYS 24 HA -0.02 0.18 0.82 -0.75 4.58 4.81 1d6bA17 CYS 24 HB2 -0.02 -0.06 -0.28 -0.04 2.97 2.58 1d6bA17 CYS 24 HB3 -0.02 0.06 -0.06 -0.04 2.97 2.91 1d6bA17 LYS 25 H 0.01 0.19 -0.03 -0.55 8.42 8.03 1d6bA17 LYS 25 HA 0.00 0.16 0.39 -0.75 4.32 4.12 1d6bA17 LYS 25 HB2 0.03 -0.55 0.35 -0.04 1.87 1.66 1d6bA17 LYS 25 HB3 0.02 0.18 0.05 -0.04 1.79 2.00 1d6bA17 LYS 25 HG2 0.06 0.06 0.04 -0.04 1.46 1.57 1d6bA17 LYS 25 HG3 0.04 0.08 -0.00 -0.04 1.46 1.54 1d6bA17 LYS 25 HD2 0.04 -0.06 0.02 -0.04 1.69 1.65 1d6bA17 LYS 25 HD3 0.13 -0.19 0.02 -0.04 1.68 1.59 1d6bA17 LYS 25 HE2 0.05 -0.01 -0.12 -0.04 2.99 2.87 1d6bA17 LYS 25 HE3 0.08 0.14 -0.12 -0.04 2.99 3.04 1d6bA17 PRO 26 HA -0.05 0.04 0.27 -0.51 4.44 4.19 1d6bA17 PRO 26 HB2 -0.05 -0.02 0.24 -0.04 2.28 2.41 1d6bA17 PRO 26 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 1d6bA17 PRO 26 HG2 -0.03 -0.01 0.11 -0.04 2.03 2.07 1d6bA17 PRO 26 HG3 -0.03 0.07 0.13 -0.04 2.03 2.16 1d6bA17 PRO 26 HD2 -0.01 0.01 0.20 -0.04 3.68 3.83 1d6bA17 PRO 26 HD3 -0.01 0.41 0.34 -0.04 3.65 4.34 1d6bA17 MET 27 H -0.06 0.42 0.43 -0.55 8.47 8.72 1d6bA17 MET 27 HA -0.08 0.03 0.89 -0.75 4.52 4.61 1d6bA17 MET 27 HB2 -0.03 -0.07 0.09 -0.04 2.15 2.10 1d6bA17 MET 27 HB3 -0.07 0.00 0.12 -0.04 2.03 2.05 1d6bA17 MET 27 HG2 -0.03 0.06 -0.08 -0.04 2.63 2.53 1d6bA17 MET 27 HG3 -0.11 0.09 -0.04 -0.04 2.56 2.46 1d6bA17 MET 27 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 1d6bA17 ALA 28 H -0.19 0.15 0.05 -0.55 8.40 7.86 1d6bA17 ALA 28 HA -0.32 0.05 0.36 -0.75 4.34 3.67 1d6bA17 ALA 28 HB3 -0.81 0.01 0.09 -0.04 1.41 0.65 1d6bA17 TRP 29 H -0.80 0.06 0.12 -0.55 7.97 6.79 1d6bA17 TRP 29 HA -0.03 -0.07 0.38 -0.75 4.62 4.14 1d6bA17 TRP 29 HB2 -0.14 0.15 0.01 -0.04 3.23 3.22 1d6bA17 TRP 29 HB3 -0.04 0.02 0.07 -0.04 3.23 3.24 1d6bA17 TRP 29 HD1 -0.06 0.06 -0.12 -0.04 7.22 7.06 1d6bA17 TRP 29 HE1 -0.02 0.01 -0.02 -0.04 10.20 10.13 1d6bA17 TRP 29 HE3 -0.03 0.01 0.07 -0.04 7.59 7.60 1d6bA17 TRP 29 HZ2 -0.02 0.00 0.01 -0.04 7.44 7.39 1d6bA17 TRP 29 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.07 1d6bA17 TRP 29 HH2 -0.02 0.00 0.01 -0.04 7.19 7.14 1d6bA17 THR 30 H 0.09 0.09 -0.00 -0.55 8.28 7.91 1d6bA17 THR 30 HA 0.07 -0.16 0.48 -0.75 4.39 4.02 1d6bA17 THR 30 HB -0.09 0.18 0.23 -0.04 4.32 4.60 1d6bA17 THR 30 HG23 -0.11 -0.09 -0.65 -0.04 1.22 0.34 1d6bA17 TYR 31 H -0.13 0.25 -0.63 -0.55 8.29 7.22 1d6bA17 TYR 31 HA -0.01 0.25 0.80 -0.75 4.56 4.84 1d6bA17 TYR 31 HB2 0.06 0.13 0.01 -0.04 3.06 3.22 1d6bA17 TYR 31 HB3 0.05 -0.04 -0.23 -0.04 2.98 2.71 1d6bA17 TYR 31 HD2 0.03 0.01 -0.31 -0.04 7.15 6.84 1d6bA17 TYR 31 HE2 0.06 0.05 -0.13 -0.04 6.85 6.78 1d6bA17 CYS 32 H 0.10 0.28 0.09 -0.55 8.50 8.43 1d6bA17 CYS 32 HA 0.03 0.11 0.89 -0.75 4.58 4.86 1d6bA17 CYS 32 HB2 0.04 0.12 -0.09 -0.04 2.97 3.00 1d6bA17 CYS 32 HB3 0.09 -0.03 0.02 -0.04 2.97 3.01 1d6bA17 GLU 33 H 0.21 0.16 0.12 -0.55 8.60 8.55 1d6bA17 GLU 33 HA 0.20 0.17 0.47 -0.75 4.29 4.37 1d6bA17 GLU 33 HB2 0.11 -0.03 0.12 -0.04 2.09 2.25 1d6bA17 GLU 33 HB3 0.07 0.04 0.04 -0.04 1.99 2.09 1d6bA17 GLU 33 HG2 0.11 0.04 0.07 -0.04 2.34 2.52 1d6bA17 GLU 33 HG3 0.15 -0.02 0.01 -0.04 2.34 2.44 1d6bA17 ASN 34 H 0.10 -0.00 -0.47 -0.55 8.53 7.62 1d6bA17 ASN 34 HA 0.05 0.23 0.93 -0.75 4.76 5.22 1d6bA17 ASN 34 HB2 0.05 0.02 -0.04 -0.04 2.88 2.87 1d6bA17 ASN 34 HB3 0.04 -0.07 0.05 -0.04 2.79 2.77 1d6bA17 ASN 34 HD21 0.03 0.00 -0.09 -0.04 7.03 6.93 1d6bA17 ASN 34 HD22 0.02 0.05 -0.05 -0.04 7.74 7.71 1d6bA17 ARG 35 H 0.05 0.26 0.08 -0.55 8.46 8.29 1d6bA17 ARG 35 HA 0.06 0.16 0.48 -0.75 4.34 4.29 1d6bA17 ARG 35 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 1d6bA17 ARG 35 HB3 0.03 0.03 0.10 -0.04 1.80 1.92 1d6bA17 ARG 35 HG2 0.05 0.02 0.08 -0.04 1.67 1.78 1d6bA17 ARG 35 HG3 0.03 0.01 0.01 -0.04 1.67 1.69 1d6bA17 ARG 35 HD2 0.02 0.01 0.08 -0.04 3.22 3.29 1d6bA17 ARG 35 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1d6bA17 ASN 36 H 0.03 -0.10 -0.95 -0.55 8.53 6.97 1d6bA17 ASN 36 HA 0.02 0.26 0.76 -0.75 4.76 5.04 1d6bA17 ASN 36 HB2 0.02 -0.01 -0.18 -0.04 2.88 2.66 1d6bA17 ASN 36 HB3 0.01 -0.04 -0.04 -0.04 2.79 2.68 1d6bA17 ASN 36 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 1d6bA17 ASN 36 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1d6bA17 GLN 37 H 0.03 0.31 -0.09 -0.55 8.47 8.18 1d6bA17 GLN 37 HA 0.01 0.13 0.87 -0.75 4.36 4.61 1d6bA17 GLN 37 HB2 0.03 -0.17 -0.09 -0.04 2.15 1.88 1d6bA17 GLN 37 HB3 0.03 0.01 -0.15 -0.04 2.02 1.87 1d6bA17 GLN 37 HG2 0.01 0.07 -0.55 -0.04 2.40 1.89 1d6bA17 GLN 37 HG3 0.01 -0.09 -0.57 -0.04 2.39 1.70 1d6bA17 GLN 37 HE21 0.00 -0.02 -0.27 -0.04 6.97 6.65 1d6bA17 GLN 37 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1d6bA17 LYS 38 H -0.00 0.58 0.13 -0.55 8.42 8.58 1d6bA17 LYS 38 HA -0.00 0.18 0.79 -0.75 4.32 4.52 1d6bA17 LYS 38 HB2 -0.02 -0.02 -0.18 -0.04 1.87 1.61 1d6bA17 LYS 38 HB3 -0.02 0.04 0.01 -0.04 1.79 1.77 1d6bA17 LYS 38 HG2 -0.01 0.08 0.00 -0.04 1.46 1.49 1d6bA17 LYS 38 HG3 -0.01 -0.12 -0.04 -0.04 1.46 1.25 1d6bA17 LYS 38 HD2 -0.01 0.34 -0.15 -0.04 1.69 1.83 1d6bA17 LYS 38 HD3 -0.02 -0.11 -0.14 -0.04 1.68 1.38 1d6bA17 LYS 38 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1d6bA17 LYS 38 HE3 -0.01 -0.16 -0.43 -0.04 2.99 2.34 1d6bA17 CYS 39 H -0.02 0.20 0.09 -0.55 8.50 8.22 1d6bA17 CYS 39 HA -0.01 0.53 1.17 -0.75 4.58 5.51 1d6bA17 CYS 39 HB2 -0.02 -0.20 -0.10 -0.04 2.97 2.61 1d6bA17 CYS 39 HB3 -0.04 0.16 0.16 -0.04 2.97 3.21 1d6bA17 CYS 40 H -0.02 0.29 0.10 -0.55 8.50 8.34 1d6bA17 CYS 40 HA -0.02 0.79 0.81 -0.75 4.58 5.41 1d6bA17 CYS 40 HB2 -0.01 0.06 0.00 -0.04 2.97 2.99 1d6bA17 CYS 40 HB3 -0.01 -0.30 -0.24 -0.04 2.97 2.38 1d6bA17 GLU 41 H 0.02 0.21 0.23 -0.55 8.60 8.51 1d6bA17 GLU 41 HA 0.05 0.16 0.40 -0.75 4.29 4.14 1d6bA17 GLU 41 HB2 0.04 -0.07 0.16 -0.04 2.09 2.18 1d6bA17 GLU 41 HB3 0.09 -0.02 0.02 -0.04 1.99 2.04 1d6bA17 GLU 41 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1d6bA17 GLU 41 HG3 0.05 -0.04 0.01 -0.04 2.34 2.31 1d6bA17 TYR 42 H 0.12 0.02 -0.23 -0.55 8.29 7.66 1d6bA17 TYR 42 HA 0.02 0.34 0.64 -0.75 4.56 4.81 1d6bA17 TYR 42 HB2 0.02 0.11 -0.11 -0.04 3.06 3.03 1d6bA17 TYR 42 HB3 0.01 -0.06 -0.02 -0.04 2.98 2.87 1d6bA17 TYR 42 HD2 0.01 0.03 0.00 -0.04 7.15 7.15 1d6bA17 TYR 42 HE2 0.01 -0.01 -0.00 -0.04 6.85 6.81