============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 6 1.000 15.429 4.059 -0.230 -99.200 -91.000 TYR 10 0.840 23.938 11.727 -8.391 -99.200 -91.000 TYR 12 0.840 28.496 11.863 0.531 -99.200 -91.000 PHE 22 1.000 26.148 6.871 -0.850 -99.200 -91.000 TRP 38 1.040 22.176 15.051 4.525 -99.200 -91.000 TRP6 38 1.020 24.134 13.745 4.073 -99.200 -91.000 TYR 40 0.840 22.200 7.554 11.190 -99.200 -91.000 TYR 56 0.840 24.996 13.765 -3.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1arkA8 THR 1 HA 0.01 -0.04 0.20 -0.75 4.39 3.80 1arkA8 THR 1 HB 0.01 -0.03 0.01 -0.04 4.32 4.27 1arkA8 THR 1 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 1arkA8 ALA 2 H 0.01 0.24 0.16 -0.55 8.40 8.26 1arkA8 ALA 2 HA 0.02 0.03 0.50 -0.75 4.34 4.14 1arkA8 ALA 2 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 1arkA8 GLY 3 H 0.00 -0.03 0.17 -0.55 8.43 8.04 1arkA8 GLY 3 HA2 -0.02 0.10 0.39 -0.51 4.01 3.97 1arkA8 GLY 3 HA3 -0.02 0.11 0.38 -0.51 4.01 3.96 1arkA8 LYS 4 H -0.02 0.04 0.17 -0.55 8.42 8.06 1arkA8 LYS 4 HA -0.13 0.06 0.43 -0.75 4.32 3.93 1arkA8 LYS 4 HB2 0.01 -0.11 0.17 -0.04 1.87 1.89 1arkA8 LYS 4 HB3 -0.17 0.08 0.08 -0.04 1.79 1.74 1arkA8 LYS 4 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 1arkA8 LYS 4 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 1arkA8 LYS 4 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1arkA8 LYS 4 HD3 0.04 -0.06 0.09 -0.04 1.68 1.71 1arkA8 LYS 4 HE2 0.08 0.01 0.00 -0.04 2.99 3.04 1arkA8 LYS 4 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1arkA8 ILE 5 H -0.02 -0.19 -0.15 -0.55 8.25 7.35 1arkA8 ILE 5 HA 0.06 -0.03 0.35 -0.75 4.18 3.80 1arkA8 ILE 5 HB -0.04 -0.04 -0.21 -0.04 1.89 1.56 1arkA8 ILE 5 HG12 -0.01 0.13 0.20 -0.04 1.49 1.76 1arkA8 ILE 5 HG13 0.02 -0.06 0.11 -0.04 1.21 1.24 1arkA8 ILE 5 HG23 -0.13 0.04 -0.12 -0.04 0.93 0.68 1arkA8 ILE 5 HD13 -0.01 0.01 0.00 -0.04 0.88 0.83 1arkA8 PHE 6 H 0.08 0.16 0.32 -0.55 8.34 8.35 1arkA8 PHE 6 HA -0.06 0.12 0.68 -0.75 4.62 4.60 1arkA8 PHE 6 HB2 -0.07 0.21 -0.15 -0.04 3.15 3.10 1arkA8 PHE 6 HB3 -0.11 -0.13 -0.00 -0.04 3.06 2.78 1arkA8 PHE 6 HD2 -0.06 -0.06 -0.50 -0.04 7.28 6.63 1arkA8 PHE 6 HE2 -0.04 -0.09 -0.17 -0.04 7.38 7.04 1arkA8 PHE 6 HZ -0.03 -0.04 -0.08 -0.04 7.32 7.12 1arkA8 ARG 7 H 0.15 0.31 0.19 -0.55 8.46 8.56 1arkA8 ARG 7 HA -0.01 0.29 0.67 -0.75 4.34 4.54 1arkA8 ARG 7 HB2 -0.02 0.07 -0.38 -0.04 1.90 1.53 1arkA8 ARG 7 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.70 1arkA8 ARG 7 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.53 1arkA8 ARG 7 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 1arkA8 ARG 7 HD2 -0.01 0.10 0.06 -0.04 3.22 3.33 1arkA8 ARG 7 HD3 -0.01 0.15 0.12 -0.04 3.22 3.44 1arkA8 ALA 8 H -0.06 0.29 0.12 -0.55 8.40 8.21 1arkA8 ALA 8 HA -0.17 0.05 0.61 -0.75 4.34 4.08 1arkA8 ALA 8 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1arkA8 MET 9 H -0.11 0.13 0.11 -0.55 8.47 8.05 1arkA8 MET 9 HA -0.21 0.14 0.88 -0.75 4.52 4.57 1arkA8 MET 9 HB2 -0.52 0.20 0.10 -0.04 2.15 1.89 1arkA8 MET 9 HB3 -0.97 -0.01 0.03 -0.04 2.03 1.03 1arkA8 MET 9 HG2 -0.22 -0.03 0.00 -0.04 2.63 2.34 1arkA8 MET 9 HG3 -0.17 0.04 -0.32 -0.04 2.56 2.06 1arkA8 MET 9 HE3 -0.13 -0.02 -0.01 -0.04 2.10 1.91 1arkA8 TYR 10 H 0.05 -0.01 0.03 -0.55 8.29 7.81 1arkA8 TYR 10 HA 0.01 0.20 0.89 -0.75 4.56 4.91 1arkA8 TYR 10 HB2 -0.02 -0.08 0.07 -0.04 3.06 2.98 1arkA8 TYR 10 HB3 -0.13 0.05 -0.06 -0.04 2.98 2.80 1arkA8 TYR 10 HD2 -0.27 -0.06 0.03 -0.04 7.15 6.81 1arkA8 TYR 10 HE2 -0.14 0.11 0.04 -0.04 6.85 6.81 1arkA8 ASP 11 H 0.16 0.18 0.03 -0.55 8.40 8.23 1arkA8 ASP 11 HA 0.11 0.05 0.45 -0.75 4.63 4.49 1arkA8 ASP 11 HB2 0.07 -0.04 0.16 -0.04 2.71 2.86 1arkA8 ASP 11 HB3 0.07 0.02 0.21 -0.04 2.70 2.96 1arkA8 TYR 12 H -0.04 0.33 0.46 -0.55 8.29 8.49 1arkA8 TYR 12 HA 0.02 0.08 0.50 -0.75 4.56 4.40 1arkA8 TYR 12 HB2 -0.09 0.07 0.14 -0.04 3.06 3.14 1arkA8 TYR 12 HB3 -1.28 -0.11 0.10 -0.04 2.98 1.65 1arkA8 TYR 12 HD2 -0.14 0.03 -0.08 -0.04 7.15 6.93 1arkA8 TYR 12 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.78 1arkA8 MET 13 H -1.49 0.15 0.07 -0.55 8.47 6.65 1arkA8 MET 13 HA -0.28 0.08 0.73 -0.75 4.52 4.29 1arkA8 MET 13 HB2 -0.27 -0.03 -0.11 -0.04 2.15 1.70 1arkA8 MET 13 HB3 -0.22 0.07 -0.06 -0.04 2.03 1.78 1arkA8 MET 13 HG2 -0.14 0.19 -0.00 -0.04 2.63 2.64 1arkA8 MET 13 HG3 -0.10 -0.02 -0.11 -0.04 2.56 2.29 1arkA8 MET 13 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 1arkA8 ALA 14 H -0.16 0.18 0.08 -0.55 8.40 7.95 1arkA8 ALA 14 HA -0.01 -0.14 0.34 -0.75 4.34 3.77 1arkA8 ALA 14 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.25 1arkA8 ALA 15 H -0.04 -0.04 0.21 -0.55 8.40 7.98 1arkA8 ALA 15 HA -0.08 0.21 0.65 -0.75 4.34 4.37 1arkA8 ALA 15 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 1arkA8 ASP 16 H -0.04 -0.14 0.01 -0.55 8.40 7.69 1arkA8 ASP 16 HA -0.03 0.29 0.86 -0.75 4.63 4.99 1arkA8 ASP 16 HB2 -0.06 -0.09 0.18 -0.04 2.71 2.70 1arkA8 ASP 16 HB3 -0.04 -0.07 0.16 -0.04 2.70 2.71 1arkA8 ALA 17 H -0.03 -0.11 0.13 -0.55 8.40 7.84 1arkA8 ALA 17 HA -0.00 0.20 0.45 -0.75 4.34 4.23 1arkA8 ALA 17 HB3 -0.01 0.05 -0.08 -0.04 1.41 1.34 1arkA8 ASP 18 H -0.02 0.09 0.18 -0.55 8.40 8.11 1arkA8 ASP 18 HA 0.03 0.15 0.43 -0.75 4.63 4.48 1arkA8 ASP 18 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 1arkA8 ASP 18 HB3 -0.06 -0.09 0.13 -0.04 2.70 2.64 1arkA8 GLU 19 H -0.01 -0.25 -0.52 -0.55 8.60 7.27 1arkA8 GLU 19 HA 0.05 -0.02 0.53 -0.75 4.29 4.10 1arkA8 GLU 19 HB2 0.06 -0.13 0.04 -0.04 2.09 2.02 1arkA8 GLU 19 HB3 0.27 0.12 0.11 -0.04 1.99 2.45 1arkA8 GLU 19 HG2 0.08 -0.03 0.07 -0.04 2.34 2.42 1arkA8 GLU 19 HG3 -0.01 0.09 0.04 -0.04 2.34 2.41 1arkA8 VAL 20 H 0.23 0.22 0.13 -0.55 8.24 8.27 1arkA8 VAL 20 HA 0.10 0.28 0.76 -0.75 4.13 4.52 1arkA8 VAL 20 HB 0.18 -0.12 0.14 -0.04 2.12 2.28 1arkA8 VAL 20 HG13 0.09 0.04 -0.23 -0.04 0.97 0.84 1arkA8 VAL 20 HG23 0.33 0.07 -0.15 -0.04 0.95 1.15 1arkA8 SER 21 H 0.17 0.17 0.10 -0.55 8.46 8.35 1arkA8 SER 21 HA -0.14 0.09 0.58 -0.75 4.49 4.26 1arkA8 SER 21 HB2 0.03 -0.04 -0.11 -0.04 3.95 3.79 1arkA8 SER 21 HB3 -0.01 0.04 -0.06 -0.04 3.93 3.85 1arkA8 PHE 22 H -0.65 0.31 0.12 -0.55 8.34 7.57 1arkA8 PHE 22 HA 0.06 0.07 0.70 -0.75 4.62 4.70 1arkA8 PHE 22 HB2 0.05 0.03 0.01 -0.04 3.15 3.20 1arkA8 PHE 22 HB3 0.06 0.02 -0.19 -0.04 3.06 2.91 1arkA8 PHE 22 HD2 0.08 0.07 -0.28 -0.04 7.28 7.11 1arkA8 PHE 22 HE2 0.06 0.06 0.02 -0.04 7.38 7.47 1arkA8 PHE 22 HZ -0.22 0.00 0.05 -0.04 7.32 7.12 1arkA8 LYS 23 H 0.18 0.07 0.08 -0.55 8.42 8.20 1arkA8 LYS 23 HA 0.11 0.16 0.66 -0.75 4.32 4.50 1arkA8 LYS 23 HB2 0.06 -0.01 0.13 -0.04 1.87 2.01 1arkA8 LYS 23 HB3 0.06 0.04 0.02 -0.04 1.79 1.87 1arkA8 LYS 23 HG2 0.09 -0.11 -0.00 -0.04 1.46 1.40 1arkA8 LYS 23 HG3 0.08 0.06 -0.46 -0.04 1.46 1.10 1arkA8 LYS 23 HD2 0.04 0.03 -0.02 -0.04 1.69 1.71 1arkA8 LYS 23 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1arkA8 LYS 23 HE2 0.04 -0.05 -0.22 -0.04 2.99 2.72 1arkA8 LYS 23 HE3 0.03 0.08 -0.07 -0.04 2.99 3.00 1arkA8 ASP 24 H 0.07 0.15 0.03 -0.55 8.40 8.10 1arkA8 ASP 24 HA 0.04 0.08 0.16 -0.75 4.63 4.16 1arkA8 ASP 24 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.62 1arkA8 ASP 24 HB3 0.02 -0.02 0.16 -0.04 2.70 2.82 1arkA8 GLY 25 H 0.01 0.70 0.29 -0.55 8.43 8.88 1arkA8 GLY 25 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1arkA8 GLY 25 HA3 0.01 0.15 0.78 -0.51 4.01 4.44 1arkA8 ASP 26 H 0.07 0.19 -0.27 -0.55 8.40 7.84 1arkA8 ASP 26 HA 0.05 0.05 0.34 -0.75 4.63 4.32 1arkA8 ASP 26 HB2 0.15 -0.13 0.08 -0.04 2.71 2.76 1arkA8 ASP 26 HB3 0.12 -0.01 0.03 -0.04 2.70 2.80 1arkA8 ALA 27 H 0.04 0.05 0.21 -0.55 8.40 8.15 1arkA8 ALA 27 HA 0.02 0.32 0.88 -0.75 4.34 4.80 1arkA8 ALA 27 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 1arkA8 ILE 28 H 0.04 0.38 0.12 -0.55 8.25 8.25 1arkA8 ILE 28 HA 0.03 0.18 0.76 -0.75 4.18 4.39 1arkA8 ILE 28 HB -0.07 0.02 -0.18 -0.04 1.89 1.61 1arkA8 ILE 28 HG12 0.01 0.03 -0.25 -0.04 1.49 1.25 1arkA8 ILE 28 HG13 -0.04 -0.09 -0.98 -0.04 1.21 0.06 1arkA8 ILE 28 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 1arkA8 ILE 28 HD13 -0.25 -0.01 -0.23 -0.04 0.88 0.34 1arkA8 ILE 29 H 0.03 0.09 0.06 -0.55 8.25 7.88 1arkA8 ILE 29 HA 0.19 0.18 0.80 -0.75 4.18 4.59 1arkA8 ILE 29 HB 0.07 -0.02 0.17 -0.04 1.89 2.08 1arkA8 ILE 29 HG12 0.04 -0.08 -0.12 -0.04 1.49 1.29 1arkA8 ILE 29 HG13 0.04 0.11 -0.02 -0.04 1.21 1.30 1arkA8 ILE 29 HG23 0.05 0.02 -0.13 -0.04 0.93 0.84 1arkA8 ILE 29 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 1arkA8 ASN 30 H 0.07 0.21 0.05 -0.55 8.53 8.31 1arkA8 ASN 30 HA -0.03 0.21 0.80 -0.75 4.76 4.99 1arkA8 ASN 30 HB2 0.12 -0.03 -0.38 -0.04 2.88 2.54 1arkA8 ASN 30 HB3 0.08 0.01 0.10 -0.04 2.79 2.94 1arkA8 ASN 30 HD21 0.09 -0.02 -0.08 -0.04 7.03 6.99 1arkA8 ASN 30 HD22 -0.07 -0.03 -0.05 -0.04 7.74 7.54 1arkA8 VAL 31 H 0.05 0.29 0.17 -0.55 8.24 8.19 1arkA8 VAL 31 HA 0.02 0.14 0.59 -0.75 4.13 4.14 1arkA8 VAL 31 HB 0.03 -0.05 0.01 -0.04 2.12 2.07 1arkA8 VAL 31 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 1arkA8 VAL 31 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 1arkA8 GLN 32 H 0.05 0.22 0.06 -0.55 8.47 8.26 1arkA8 GLN 32 HA 0.02 0.14 0.40 -0.75 4.36 4.17 1arkA8 GLN 32 HB2 -0.02 -0.03 -0.64 -0.04 2.15 1.42 1arkA8 GLN 32 HB3 0.03 -0.06 -0.14 -0.04 2.02 1.81 1arkA8 GLN 32 HG2 0.00 0.10 0.23 -0.04 2.40 2.68 1arkA8 GLN 32 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 1arkA8 GLN 32 HE21 0.00 -0.06 -0.11 -0.04 6.97 6.76 1arkA8 GLN 32 HE22 0.02 0.10 -0.05 -0.04 7.69 7.73 1arkA8 ALA 33 H 0.04 0.29 0.14 -0.55 8.40 8.32 1arkA8 ALA 33 HA 0.05 0.06 0.96 -0.75 4.34 4.66 1arkA8 ALA 33 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 1arkA8 ILE 34 H 0.08 0.25 0.22 -0.55 8.25 8.25 1arkA8 ILE 34 HA 0.07 0.16 0.49 -0.75 4.18 4.14 1arkA8 ILE 34 HB 0.10 0.01 0.11 -0.04 1.89 2.06 1arkA8 ILE 34 HG12 0.16 0.07 -0.10 -0.04 1.49 1.58 1arkA8 ILE 34 HG13 0.15 -0.10 -0.07 -0.04 1.21 1.16 1arkA8 ILE 34 HG23 0.07 0.01 0.05 -0.04 0.93 1.01 1arkA8 ILE 34 HD13 0.15 -0.01 -0.21 -0.04 0.88 0.77 1arkA8 ASP 35 H 0.04 0.03 -0.27 -0.55 8.40 7.65 1arkA8 ASP 35 HA 0.03 0.03 0.22 -0.75 4.63 4.15 1arkA8 ASP 35 HB2 0.03 -0.01 -0.36 -0.04 2.71 2.33 1arkA8 ASP 35 HB3 0.03 0.22 0.12 -0.04 2.70 3.03 1arkA8 GLU 36 H 0.06 -0.14 -0.66 -0.55 8.60 7.31 1arkA8 GLU 36 HA 0.04 0.26 0.87 -0.75 4.29 4.71 1arkA8 GLU 36 HB2 0.07 -0.16 0.08 -0.04 2.09 2.03 1arkA8 GLU 36 HB3 0.06 -0.01 0.01 -0.04 1.99 2.01 1arkA8 GLU 36 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 1arkA8 GLU 36 HG3 0.04 0.23 -0.17 -0.04 2.34 2.40 1arkA8 GLY 37 H 0.11 -0.02 0.11 -0.55 8.43 8.09 1arkA8 GLY 37 HA2 0.05 0.19 0.61 -0.51 4.01 4.34 1arkA8 GLY 37 HA3 0.14 0.02 0.31 -0.51 4.01 3.98 1arkA8 TRP 38 H 0.35 0.03 0.19 -0.55 7.97 8.00 1arkA8 TRP 38 HA -0.08 0.04 0.74 -0.75 4.62 4.56 1arkA8 TRP 38 HB2 -0.06 -0.03 0.15 -0.04 3.23 3.25 1arkA8 TRP 38 HB3 -0.11 0.04 0.15 -0.04 3.23 3.27 1arkA8 TRP 38 HD1 -0.05 -0.04 -0.03 -0.04 7.22 7.05 1arkA8 TRP 38 HE1 -0.09 0.06 -0.02 -0.04 10.20 10.11 1arkA8 TRP 38 HE3 -0.16 -0.04 -0.28 -0.04 7.59 7.06 1arkA8 TRP 38 HZ2 -0.18 0.05 -0.03 -0.04 7.44 7.25 1arkA8 TRP 38 HZ3 -0.15 0.20 -0.44 -0.04 7.13 6.71 1arkA8 TRP 38 HH2 -0.28 0.03 -0.05 -0.04 7.19 6.84 1arkA8 MET 39 H 0.09 0.46 0.40 -0.55 8.47 8.88 1arkA8 MET 39 HA 0.07 -0.06 0.80 -0.75 4.52 4.59 1arkA8 MET 39 HB2 -0.07 0.10 0.19 -0.04 2.15 2.32 1arkA8 MET 39 HB3 -0.08 0.06 -0.23 -0.04 2.03 1.73 1arkA8 MET 39 HG2 -0.14 -0.11 -0.13 -0.04 2.63 2.21 1arkA8 MET 39 HG3 -0.24 0.09 -0.19 -0.04 2.56 2.18 1arkA8 MET 39 HE3 -0.37 0.03 -0.13 -0.04 2.10 1.59 1arkA8 TYR 40 H 0.12 0.35 0.21 -0.55 8.29 8.42 1arkA8 TYR 40 HA 0.05 0.34 1.04 -0.75 4.56 5.24 1arkA8 TYR 40 HB2 0.02 -0.08 -0.08 -0.04 3.06 2.89 1arkA8 TYR 40 HB3 0.01 -0.05 -0.07 -0.04 2.98 2.84 1arkA8 TYR 40 HD2 0.03 -0.05 -0.13 -0.04 7.15 6.96 1arkA8 TYR 40 HE2 0.03 0.05 -0.31 -0.04 6.85 6.57 1arkA8 GLY 41 H 0.11 0.51 0.28 -0.55 8.43 8.78 1arkA8 GLY 41 HA2 0.07 -0.05 0.53 -0.51 4.01 4.05 1arkA8 GLY 41 HA3 -0.01 0.11 0.18 -0.51 4.01 3.78 1arkA8 THR 42 H 0.05 0.09 0.05 -0.55 8.28 7.91 1arkA8 THR 42 HA 0.09 0.40 0.90 -0.75 4.39 5.02 1arkA8 THR 42 HB 0.05 -0.05 0.03 -0.04 4.32 4.31 1arkA8 THR 42 HG23 0.05 0.03 -0.38 -0.04 1.22 0.88 1arkA8 VAL 43 H 0.09 0.47 0.23 -0.55 8.24 8.49 1arkA8 VAL 43 HA 0.09 0.07 0.47 -0.75 4.13 4.00 1arkA8 VAL 43 HB 0.09 -0.22 0.32 -0.04 2.12 2.27 1arkA8 VAL 43 HG13 0.12 -0.01 0.11 -0.04 0.97 1.15 1arkA8 VAL 43 HG23 0.18 0.10 0.12 -0.04 0.95 1.31 1arkA8 GLN 44 H 0.06 0.39 0.37 -0.55 8.47 8.75 1arkA8 GLN 44 HA 0.04 0.13 0.42 -0.75 4.36 4.19 1arkA8 GLN 44 HB2 0.04 0.09 0.31 -0.04 2.15 2.55 1arkA8 GLN 44 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1arkA8 GLN 44 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 1arkA8 GLN 44 HG3 0.04 0.05 -0.10 -0.04 2.39 2.34 1arkA8 GLN 44 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 1arkA8 GLN 44 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 1arkA8 ARG 45 H 0.06 0.00 -0.04 -0.55 8.46 7.94 1arkA8 ARG 45 HA 0.04 0.10 0.38 -0.75 4.34 4.10 1arkA8 ARG 45 HB2 0.06 -0.09 0.16 -0.04 1.90 1.99 1arkA8 ARG 45 HB3 0.06 0.00 0.01 -0.04 1.80 1.84 1arkA8 ARG 45 HG2 0.05 -0.03 0.02 -0.04 1.67 1.66 1arkA8 ARG 45 HG3 0.04 0.06 0.04 -0.04 1.67 1.77 1arkA8 ARG 45 HD2 0.03 0.07 0.08 -0.04 3.22 3.36 1arkA8 ARG 45 HD3 0.04 -0.06 0.05 -0.04 3.22 3.21 1arkA8 THR 46 H 0.05 -0.05 -0.65 -0.55 8.28 7.09 1arkA8 THR 46 HA 0.03 0.23 0.85 -0.75 4.39 4.75 1arkA8 THR 46 HB 0.04 0.03 -0.04 -0.04 4.32 4.31 1arkA8 THR 46 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 1arkA8 GLY 47 H 0.05 -0.09 0.21 -0.55 8.43 8.06 1arkA8 GLY 47 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 1arkA8 GLY 47 HA3 0.04 0.22 0.92 -0.51 4.01 4.68 1arkA8 ARG 48 H 0.06 -0.10 0.23 -0.55 8.46 8.09 1arkA8 ARG 48 HA 0.06 0.20 0.80 -0.75 4.34 4.65 1arkA8 ARG 48 HB2 0.07 -0.13 0.16 -0.04 1.90 1.96 1arkA8 ARG 48 HB3 0.06 0.13 0.01 -0.04 1.80 1.97 1arkA8 ARG 48 HG2 0.04 0.10 -0.10 -0.04 1.67 1.67 1arkA8 ARG 48 HG3 0.05 -0.13 -0.20 -0.04 1.67 1.35 1arkA8 ARG 48 HD2 0.04 -0.05 -0.02 -0.04 3.22 3.15 1arkA8 ARG 48 HD3 0.04 0.04 -0.02 -0.04 3.22 3.25 1arkA8 THR 49 H 0.09 0.21 0.17 -0.55 8.28 8.19 1arkA8 THR 49 HA 0.15 0.25 0.91 -0.75 4.39 4.96 1arkA8 THR 49 HB 0.13 0.01 0.15 -0.04 4.32 4.57 1arkA8 THR 49 HG23 0.24 -0.01 -0.17 -0.04 1.22 1.24 1arkA8 GLY 50 H 0.12 0.35 0.29 -0.55 8.43 8.65 1arkA8 GLY 50 HA2 0.08 0.10 0.68 -0.51 4.01 4.36 1arkA8 GLY 50 HA3 0.03 0.23 0.27 -0.51 4.01 4.02 1arkA8 MET 51 H -0.16 0.32 0.12 -0.55 8.47 8.21 1arkA8 MET 51 HA -0.41 0.21 0.66 -0.75 4.52 4.23 1arkA8 MET 51 HB2 -0.17 -0.05 0.06 -0.04 2.15 1.94 1arkA8 MET 51 HB3 0.02 -0.03 -0.04 -0.04 2.03 1.94 1arkA8 MET 51 HG2 -0.10 -0.01 -0.00 -0.04 2.63 2.47 1arkA8 MET 51 HG3 -0.39 0.04 -0.06 -0.04 2.56 2.10 1arkA8 MET 51 HE3 -0.58 -0.00 -0.02 -0.04 2.10 1.46 1arkA8 LEU 52 H 0.14 0.65 0.42 -0.55 8.37 9.04 1arkA8 LEU 52 HA 0.07 0.17 0.88 -0.75 4.35 4.72 1arkA8 LEU 52 HB2 -0.12 0.03 -0.11 -0.04 1.64 1.40 1arkA8 LEU 52 HB3 -0.26 0.04 -0.18 -0.04 1.64 1.19 1arkA8 LEU 52 HG 0.13 -0.00 -0.13 -0.04 1.64 1.60 1arkA8 LEU 52 HD13 0.02 0.07 -0.41 -0.04 0.93 0.57 1arkA8 LEU 52 HD23 -0.15 -0.01 -0.25 -0.04 0.89 0.44 1arkA8 PRO 53 HA -2.58 0.05 0.52 -0.51 4.44 1.92 1arkA8 PRO 53 HB2 -0.88 -0.03 0.05 -0.04 2.28 1.38 1arkA8 PRO 53 HB3 -1.59 0.08 0.09 -0.04 2.02 0.55 1arkA8 PRO 53 HG2 -0.25 -0.01 0.17 -0.04 2.03 1.89 1arkA8 PRO 53 HG3 -1.34 0.09 0.08 -0.04 2.03 0.82 1arkA8 PRO 53 HD2 -0.10 0.11 0.17 -0.04 3.68 3.82 1arkA8 PRO 53 HD3 -0.57 0.17 0.15 -0.04 3.65 3.35 1arkA8 ALA 54 H -0.78 0.20 0.27 -0.55 8.40 7.54 1arkA8 ALA 54 HA -0.27 0.08 0.37 -0.75 4.34 3.76 1arkA8 ALA 54 HB3 -0.19 0.01 0.13 -0.04 1.41 1.32 1arkA8 ASN 55 H -0.27 -0.00 -0.08 -0.55 8.53 7.63 1arkA8 ASN 55 HA 0.00 0.11 0.34 -0.75 4.76 4.46 1arkA8 ASN 55 HB2 -0.02 -0.09 -0.00 -0.04 2.88 2.72 1arkA8 ASN 55 HB3 0.07 0.05 0.05 -0.04 2.79 2.92 1arkA8 ASN 55 HD21 0.00 -0.01 0.00 -0.04 7.03 6.98 1arkA8 ASN 55 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 1arkA8 TYR 56 H 0.01 -0.03 -0.89 -0.55 8.29 6.82 1arkA8 TYR 56 HA 0.29 0.12 0.68 -0.75 4.56 4.89 1arkA8 TYR 56 HB2 -0.17 0.02 0.14 -0.04 3.06 3.01 1arkA8 TYR 56 HB3 0.19 -0.07 0.05 -0.04 2.98 3.11 1arkA8 TYR 56 HD2 0.09 -0.04 -0.30 -0.04 7.15 6.86 1arkA8 TYR 56 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 1arkA8 VAL 57 H -0.05 0.32 0.14 -0.55 8.24 8.10 1arkA8 VAL 57 HA -0.10 -0.02 0.54 -0.75 4.13 3.80 1arkA8 VAL 57 HB -0.22 -0.02 -0.02 -0.04 2.12 1.82 1arkA8 VAL 57 HG13 -0.57 -0.06 -0.04 -0.04 0.97 0.25 1arkA8 VAL 57 HG23 -0.29 0.02 -0.10 -0.04 0.95 0.54 1arkA8 GLU 58 H 0.04 0.31 0.26 -0.55 8.60 8.67 1arkA8 GLU 58 HA 0.12 0.06 0.56 -0.75 4.29 4.27 1arkA8 GLU 58 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 1arkA8 GLU 58 HB3 0.02 0.20 -0.24 -0.04 1.99 1.92 1arkA8 GLU 58 HG2 -0.05 0.00 -0.12 -0.04 2.34 2.13 1arkA8 GLU 58 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.31 1arkA8 ALA 59 H 0.09 0.08 0.14 -0.55 8.40 8.17 1arkA8 ALA 59 HA -0.69 0.15 0.52 -0.75 4.34 3.56 1arkA8 ALA 59 HB3 -0.21 0.01 0.10 -0.04 1.41 1.27 1arkA8 ILE 60 H -0.32 0.32 0.08 -0.55 8.25 7.78 1arkA8 ILE 60 HA -0.09 0.21 0.64 -0.75 4.18 4.19 1arkA8 ILE 60 HB -0.07 -0.02 -0.00 -0.04 1.89 1.76 1arkA8 ILE 60 HG12 -0.19 -0.01 -0.17 -0.04 1.49 1.07 1arkA8 ILE 60 HG13 -0.14 0.06 0.01 -0.04 1.21 1.10 1arkA8 ILE 60 HG23 -0.06 0.05 -0.38 -0.04 0.93 0.50 1arkA8 ILE 60 HD13 -0.05 0.00 -0.06 -0.04 0.88 0.73