============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 2 1.040 0.513 -39.362 -4.137 -99.200 -91.000 TRP6 2 1.020 -1.793 -39.862 -4.117 -99.200 -91.000 TRP 5 1.040 2.507 -33.529 2.456 -99.200 -91.000 TRP6 5 1.020 3.892 -35.423 2.708 -99.200 -91.000 PHE 8 1.000 5.980 -23.186 -1.153 -99.200 -91.000 PHE 20 1.000 5.894 -8.095 0.527 -99.200 -91.000 PHE 22 1.000 -2.420 -4.562 -5.791 -99.200 -91.000 HIS 29 0.900 3.909 4.653 -3.102 -99.200 -91.000 PHE 30 1.000 -3.692 6.860 3.787 -99.200 -91.000 PHE 38 1.000 -3.618 14.790 7.456 -99.200 -91.000 TRP 40 1.040 0.934 19.890 -0.630 -99.200 -91.000 TRP6 40 1.020 0.190 19.034 -2.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrdA9 MET 1 HA 0.18 0.06 0.12 -0.75 4.52 4.13 1xrdA9 MET 1 HB2 0.10 -0.04 0.03 -0.04 2.15 2.19 1xrdA9 MET 1 HB3 0.17 -0.01 0.13 -0.04 2.03 2.28 1xrdA9 MET 1 HG2 0.10 0.02 0.04 -0.04 2.63 2.74 1xrdA9 MET 1 HG3 0.09 0.02 0.03 -0.04 2.56 2.66 1xrdA9 MET 1 HE3 0.12 0.01 0.00 -0.04 2.10 2.19 1xrdA9 TRP 2 H 0.00 0.28 0.08 -0.55 7.97 7.78 1xrdA9 TRP 2 HA -0.06 0.04 0.37 -0.75 4.62 4.22 1xrdA9 TRP 2 HB2 -0.19 0.06 -0.21 -0.04 3.23 2.85 1xrdA9 TRP 2 HB3 -0.19 0.02 0.15 -0.04 3.23 3.17 1xrdA9 TRP 2 HD1 -0.08 -0.01 -0.04 -0.04 7.22 7.06 1xrdA9 TRP 2 HE1 -0.06 0.02 0.01 -0.04 10.20 10.13 1xrdA9 TRP 2 HE3 -0.11 -0.01 -0.01 -0.04 7.59 7.42 1xrdA9 TRP 2 HZ2 -0.05 0.01 0.01 -0.04 7.44 7.36 1xrdA9 TRP 2 HZ3 -0.07 0.00 -0.00 -0.04 7.13 7.02 1xrdA9 TRP 2 HH2 -0.05 0.01 0.00 -0.04 7.19 7.11 1xrdA9 ARG 3 H -0.00 0.16 -0.05 -0.55 8.46 8.02 1xrdA9 ARG 3 HA 0.04 0.06 0.26 -0.75 4.34 3.95 1xrdA9 ARG 3 HB2 0.10 0.20 -0.08 -0.04 1.90 2.08 1xrdA9 ARG 3 HB3 0.07 -0.02 0.09 -0.04 1.80 1.90 1xrdA9 ARG 3 HG2 0.04 -0.06 -0.24 -0.04 1.67 1.37 1xrdA9 ARG 3 HG3 0.05 0.05 -0.08 -0.04 1.67 1.64 1xrdA9 ARG 3 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1xrdA9 ARG 3 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1xrdA9 ILE 4 H 0.13 0.15 -0.87 -0.55 8.25 7.12 1xrdA9 ILE 4 HA 0.19 0.11 0.30 -0.75 4.18 4.02 1xrdA9 ILE 4 HB 0.14 -0.12 0.14 -0.04 1.89 2.01 1xrdA9 ILE 4 HG12 0.10 0.04 -0.06 -0.04 1.49 1.53 1xrdA9 ILE 4 HG13 0.10 0.05 -0.09 -0.04 1.21 1.22 1xrdA9 ILE 4 HG23 0.14 0.01 0.12 -0.04 0.93 1.16 1xrdA9 ILE 4 HD13 0.08 0.04 -0.30 -0.04 0.88 0.66 1xrdA9 TRP 5 H 0.18 0.51 -0.58 -0.55 7.97 7.53 1xrdA9 TRP 5 HA 0.05 0.06 0.34 -0.75 4.62 4.31 1xrdA9 TRP 5 HB2 0.02 0.02 -0.36 -0.04 3.23 2.87 1xrdA9 TRP 5 HB3 -0.02 -0.01 0.24 -0.04 3.23 3.39 1xrdA9 TRP 5 HD1 -0.02 -0.02 0.17 -0.04 7.22 7.30 1xrdA9 TRP 5 HE1 -0.04 -0.02 0.04 -0.04 10.20 10.14 1xrdA9 TRP 5 HE3 0.01 0.02 -0.08 -0.04 7.59 7.50 1xrdA9 TRP 5 HZ2 -0.05 -0.01 0.01 -0.04 7.44 7.34 1xrdA9 TRP 5 HZ3 -0.02 -0.01 -0.02 -0.04 7.13 7.04 1xrdA9 TRP 5 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.08 1xrdA9 GLN 6 H 0.17 0.18 -0.37 -0.55 8.47 7.91 1xrdA9 GLN 6 HA 0.10 0.09 0.45 -0.75 4.36 4.25 1xrdA9 GLN 6 HB2 0.01 -0.12 0.08 -0.04 2.15 2.08 1xrdA9 GLN 6 HB3 0.10 0.28 0.10 -0.04 2.02 2.45 1xrdA9 GLN 6 HG2 -0.01 0.14 -0.24 -0.04 2.40 2.25 1xrdA9 GLN 6 HG3 -0.01 -0.10 -0.04 -0.04 2.39 2.20 1xrdA9 GLN 6 HE21 -0.10 0.07 -0.02 -0.04 6.97 6.88 1xrdA9 GLN 6 HE22 -0.29 0.03 -0.04 -0.04 7.69 7.35 1xrdA9 LEU 7 H 0.11 0.15 0.14 -0.55 8.37 8.23 1xrdA9 LEU 7 HA 0.13 0.05 0.30 -0.75 4.35 4.08 1xrdA9 LEU 7 HB2 0.09 0.01 0.23 -0.04 1.64 1.92 1xrdA9 LEU 7 HB3 0.08 -0.03 0.14 -0.04 1.64 1.79 1xrdA9 LEU 7 HG 0.09 0.14 -0.42 -0.04 1.64 1.41 1xrdA9 LEU 7 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1xrdA9 LEU 7 HD23 0.05 -0.05 0.00 -0.04 0.89 0.86 1xrdA9 PHE 8 H 0.04 0.02 -0.55 -0.55 8.34 7.29 1xrdA9 PHE 8 HA 0.03 0.03 0.20 -0.75 4.62 4.12 1xrdA9 PHE 8 HB2 0.03 0.00 -0.54 -0.04 3.15 2.60 1xrdA9 PHE 8 HB3 0.02 0.03 0.18 -0.04 3.06 3.24 1xrdA9 PHE 8 HD2 0.02 -0.01 -0.03 -0.04 7.28 7.22 1xrdA9 PHE 8 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1xrdA9 PHE 8 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1xrdA9 ASP 9 H 0.09 0.27 -0.36 -0.55 8.40 7.85 1xrdA9 ASP 9 HA 0.07 0.09 0.35 -0.75 4.63 4.39 1xrdA9 ASP 9 HB2 0.09 0.08 -0.19 -0.04 2.71 2.65 1xrdA9 ASP 9 HB3 0.06 -0.22 0.08 -0.04 2.70 2.59 1xrdA9 PRO 10 HA 0.05 0.15 0.38 -0.51 4.44 4.52 1xrdA9 PRO 10 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1xrdA9 PRO 10 HB3 0.04 0.10 0.11 -0.04 2.02 2.22 1xrdA9 PRO 10 HG2 0.04 -0.07 0.14 -0.04 2.03 2.10 1xrdA9 PRO 10 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 1xrdA9 PRO 10 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 1xrdA9 PRO 10 HD3 0.07 0.27 0.06 -0.04 3.65 4.01 1xrdA9 ARG 11 H 0.04 0.17 -0.04 -0.55 8.46 8.08 1xrdA9 ARG 11 HA 0.03 0.08 0.41 -0.75 4.34 4.11 1xrdA9 ARG 11 HB2 0.03 0.04 0.11 -0.04 1.90 2.04 1xrdA9 ARG 11 HB3 0.04 -0.01 0.06 -0.04 1.80 1.84 1xrdA9 ARG 11 HG2 0.03 0.03 -0.14 -0.04 1.67 1.54 1xrdA9 ARG 11 HG3 0.03 -0.03 0.05 -0.04 1.67 1.69 1xrdA9 ARG 11 HD2 0.02 0.01 0.01 -0.04 3.22 3.23 1xrdA9 ARG 11 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 1xrdA9 GLN 12 H 0.05 0.06 -0.38 -0.55 8.47 7.66 1xrdA9 GLN 12 HA 0.05 0.03 0.38 -0.75 4.36 4.07 1xrdA9 GLN 12 HB2 0.05 -0.07 0.07 -0.04 2.15 2.17 1xrdA9 GLN 12 HB3 0.08 0.30 0.12 -0.04 2.02 2.48 1xrdA9 GLN 12 HG2 0.06 -0.00 -0.04 -0.04 2.40 2.38 1xrdA9 GLN 12 HG3 0.08 0.03 -0.20 -0.04 2.39 2.26 1xrdA9 GLN 12 HE21 0.04 0.01 -0.02 -0.04 6.97 6.97 1xrdA9 GLN 12 HE22 0.04 0.01 -0.01 -0.04 7.69 7.68 1xrdA9 ALA 13 H 0.06 0.61 -0.09 -0.55 8.40 8.43 1xrdA9 ALA 13 HA 0.04 0.02 0.49 -0.75 4.34 4.13 1xrdA9 ALA 13 HB3 0.02 0.07 0.15 -0.04 1.41 1.61 1xrdA9 LEU 14 H 0.03 0.58 -0.01 -0.55 8.37 8.43 1xrdA9 LEU 14 HA 0.02 0.03 0.52 -0.75 4.35 4.17 1xrdA9 LEU 14 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1xrdA9 LEU 14 HB3 0.02 0.07 0.14 -0.04 1.64 1.84 1xrdA9 LEU 14 HG 0.04 0.21 0.19 -0.04 1.64 2.04 1xrdA9 LEU 14 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.72 1xrdA9 LEU 14 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1xrdA9 VAL 15 H 0.05 0.65 -0.08 -0.55 8.24 8.31 1xrdA9 VAL 15 HA 0.08 0.01 0.48 -0.75 4.13 3.94 1xrdA9 VAL 15 HB 0.05 0.07 0.09 -0.04 2.12 2.30 1xrdA9 VAL 15 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 1xrdA9 VAL 15 HG23 0.04 -0.05 0.03 -0.04 0.95 0.92 1xrdA9 GLY 16 H 0.05 0.36 -0.41 -0.55 8.43 7.88 1xrdA9 GLY 16 HA2 0.09 0.05 0.51 -0.51 4.01 4.15 1xrdA9 GLY 16 HA3 0.06 0.11 0.35 -0.51 4.01 4.03 1xrdA9 LEU 17 H 0.03 0.62 0.07 -0.55 8.37 8.55 1xrdA9 LEU 17 HA -0.01 0.03 0.46 -0.75 4.35 4.08 1xrdA9 LEU 17 HB2 -0.05 -0.04 0.05 -0.04 1.64 1.57 1xrdA9 LEU 17 HB3 -0.06 0.03 0.16 -0.04 1.64 1.73 1xrdA9 LEU 17 HG 0.01 0.08 0.36 -0.04 1.64 2.05 1xrdA9 LEU 17 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 1xrdA9 LEU 17 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1xrdA9 ALA 18 H 0.05 0.53 -0.08 -0.55 8.40 8.36 1xrdA9 ALA 18 HA -0.08 0.00 0.41 -0.75 4.34 3.92 1xrdA9 ALA 18 HB3 0.17 0.01 0.12 -0.04 1.41 1.67 1xrdA9 THR 19 H 0.15 0.42 -0.30 -0.55 8.28 8.01 1xrdA9 THR 19 HA 0.26 -0.02 0.46 -0.75 4.39 4.33 1xrdA9 THR 19 HB 0.12 0.16 0.21 -0.04 4.32 4.76 1xrdA9 THR 19 HG23 0.06 -0.03 0.01 -0.04 1.22 1.22 1xrdA9 PHE 20 H 0.22 0.44 -0.41 -0.55 8.34 8.04 1xrdA9 PHE 20 HA 0.03 -0.01 0.45 -0.75 4.62 4.33 1xrdA9 PHE 20 HB2 0.01 0.15 0.17 -0.04 3.15 3.44 1xrdA9 PHE 20 HB3 -0.01 0.09 0.31 -0.04 3.06 3.41 1xrdA9 PHE 20 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.14 1xrdA9 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1xrdA9 PHE 20 HZ -0.00 -0.00 -0.01 -0.04 7.32 7.26 1xrdA9 LEU 21 H 0.22 0.63 0.08 -0.55 8.37 8.75 1xrdA9 LEU 21 HA 0.09 0.01 0.49 -0.75 4.35 4.18 1xrdA9 LEU 21 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 1xrdA9 LEU 21 HB3 0.06 0.06 0.16 -0.04 1.64 1.88 1xrdA9 LEU 21 HG -0.40 0.03 -0.24 -0.04 1.64 1.00 1xrdA9 LEU 21 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.63 1xrdA9 LEU 21 HD23 -0.37 0.04 0.17 -0.04 0.89 0.69 1xrdA9 PHE 22 H 0.01 0.52 -0.16 -0.55 8.34 8.16 1xrdA9 PHE 22 HA -0.00 -0.01 0.39 -0.75 4.62 4.24 1xrdA9 PHE 22 HB2 0.02 0.16 0.25 -0.04 3.15 3.53 1xrdA9 PHE 22 HB3 -0.00 -0.04 -0.02 -0.04 3.06 2.96 1xrdA9 PHE 22 HD2 0.01 -0.03 -0.11 -0.04 7.28 7.10 1xrdA9 PHE 22 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1xrdA9 PHE 22 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 1xrdA9 VAL 23 H 0.12 0.68 -0.10 -0.55 8.24 8.39 1xrdA9 VAL 23 HA 0.02 -0.00 0.46 -0.75 4.13 3.86 1xrdA9 VAL 23 HB -0.04 -0.08 0.06 -0.04 2.12 2.03 1xrdA9 VAL 23 HG13 0.03 -0.05 0.11 -0.04 0.97 1.02 1xrdA9 VAL 23 HG23 -0.12 0.05 0.14 -0.04 0.95 0.99 1xrdA9 LEU 24 H -0.12 0.62 -0.03 -0.55 8.37 8.29 1xrdA9 LEU 24 HA -0.11 -0.01 0.42 -0.75 4.35 3.90 1xrdA9 LEU 24 HB2 -0.42 0.25 0.22 -0.04 1.64 1.65 1xrdA9 LEU 24 HB3 -0.10 -0.03 0.18 -0.04 1.64 1.65 1xrdA9 LEU 24 HG -0.17 -0.01 0.02 -0.04 1.64 1.43 1xrdA9 LEU 24 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1xrdA9 LEU 24 HD23 -0.20 -0.01 0.05 -0.04 0.89 0.70 1xrdA9 ALA 25 H 0.02 0.68 0.01 -0.55 8.40 8.57 1xrdA9 ALA 25 HA 0.21 -0.03 0.44 -0.75 4.34 4.20 1xrdA9 ALA 25 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1xrdA9 LEU 26 H 0.08 0.58 -0.13 -0.55 8.37 8.34 1xrdA9 LEU 26 HA 0.10 -0.02 0.43 -0.75 4.35 4.11 1xrdA9 LEU 26 HB2 0.06 -0.08 0.09 -0.04 1.64 1.67 1xrdA9 LEU 26 HB3 0.08 0.18 0.20 -0.04 1.64 2.06 1xrdA9 LEU 26 HG 0.01 0.17 0.23 -0.04 1.64 2.02 1xrdA9 LEU 26 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1xrdA9 LEU 26 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1xrdA9 LEU 27 H 0.03 0.69 -0.12 -0.55 8.37 8.43 1xrdA9 LEU 27 HA -0.02 0.00 0.43 -0.75 4.35 4.01 1xrdA9 LEU 27 HB2 -0.02 0.25 0.27 -0.04 1.64 2.10 1xrdA9 LEU 27 HB3 -0.02 -0.06 0.01 -0.04 1.64 1.53 1xrdA9 LEU 27 HD13 -0.12 -0.02 0.03 -0.04 0.93 0.78 1xrdA9 LEU 27 HD23 -0.06 -0.05 0.06 -0.04 0.89 0.79 1xrdA9 LEU 27 HG -0.06 -0.05 0.02 -0.04 1.64 1.51 1xrdA9 ILE 28 H 0.05 0.64 0.03 -0.55 8.25 8.42 1xrdA9 ILE 28 HA -0.00 0.02 0.47 -0.75 4.18 3.91 1xrdA9 ILE 28 HB 0.00 0.04 0.19 -0.04 1.89 2.09 1xrdA9 ILE 28 HG12 -0.02 -0.05 0.07 -0.04 1.49 1.44 1xrdA9 ILE 28 HG13 -0.00 0.31 0.19 -0.04 1.21 1.66 1xrdA9 ILE 28 HG23 -0.10 -0.03 -0.02 -0.04 0.93 0.74 1xrdA9 ILE 28 HD13 -0.02 -0.02 0.00 -0.04 0.88 0.80 1xrdA9 HIS 29 H 0.21 0.70 0.04 -0.55 8.41 8.81 1xrdA9 HIS 29 HA -0.01 -0.05 0.43 -0.75 4.63 4.25 1xrdA9 HIS 29 HB2 0.04 0.21 0.19 -0.04 3.26 3.67 1xrdA9 HIS 29 HB3 0.01 -0.07 0.03 -0.04 3.20 3.13 1xrdA9 HIS 29 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.93 1xrdA9 HIS 29 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 1xrdA9 PHE 30 H 0.24 0.57 -0.39 -0.55 8.34 8.22 1xrdA9 PHE 30 HA -0.00 -0.04 0.44 -0.75 4.62 4.26 1xrdA9 PHE 30 HB2 0.01 0.06 0.17 -0.04 3.15 3.35 1xrdA9 PHE 30 HB3 -0.01 0.15 0.21 -0.04 3.06 3.37 1xrdA9 PHE 30 HD2 -0.03 0.03 -0.18 -0.04 7.28 7.06 1xrdA9 PHE 30 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.29 1xrdA9 PHE 30 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.28 1xrdA9 ILE 31 H 0.13 0.48 -0.23 -0.55 8.25 8.07 1xrdA9 ILE 31 HA 0.03 0.03 0.55 -0.75 4.18 4.04 1xrdA9 ILE 31 HB 0.04 0.17 0.24 -0.04 1.89 2.30 1xrdA9 ILE 31 HG12 -0.05 -0.05 0.06 -0.04 1.49 1.41 1xrdA9 ILE 31 HG13 0.03 -0.00 0.07 -0.04 1.21 1.26 1xrdA9 ILE 31 HG23 -0.04 0.01 -0.01 -0.04 0.93 0.85 1xrdA9 ILE 31 HD13 -0.02 -0.01 0.02 -0.04 0.88 0.83 1xrdA9 LEU 32 H -0.06 0.57 0.03 -0.55 8.37 8.36 1xrdA9 LEU 32 HA -0.11 0.03 0.48 -0.75 4.35 4.00 1xrdA9 LEU 32 HB2 -0.12 0.03 0.14 -0.04 1.64 1.66 1xrdA9 LEU 32 HB3 -0.11 -0.02 0.07 -0.04 1.64 1.54 1xrdA9 LEU 32 HG -0.12 0.32 0.07 -0.04 1.64 1.88 1xrdA9 LEU 32 HD13 -0.19 -0.02 -0.02 -0.04 0.93 0.67 1xrdA9 LEU 32 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.73 1xrdA9 LEU 33 H -0.12 0.72 0.07 -0.55 8.37 8.49 1xrdA9 LEU 33 HA -0.25 -0.01 0.40 -0.75 4.35 3.73 1xrdA9 LEU 33 HB2 -0.14 -0.06 0.10 -0.04 1.64 1.51 1xrdA9 LEU 33 HB3 -0.11 0.39 0.21 -0.04 1.64 2.09 1xrdA9 LEU 33 HG -0.23 -0.06 -0.28 -0.04 1.64 1.02 1xrdA9 LEU 33 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.75 1xrdA9 LEU 33 HD23 -0.48 -0.02 0.05 -0.04 0.89 0.40 1xrdA9 SER 34 H -0.30 0.40 -0.47 -0.55 8.46 7.54 1xrdA9 SER 34 HA -0.25 -0.01 0.44 -0.75 4.49 3.91 1xrdA9 SER 34 HB2 -0.75 0.05 0.20 -0.04 3.95 3.41 1xrdA9 SER 34 HB3 -0.31 0.09 0.30 -0.04 3.93 3.97 1xrdA9 THR 35 H -0.23 0.65 -0.07 -0.55 8.28 8.09 1xrdA9 THR 35 HA -0.21 -0.02 0.46 -0.75 4.39 3.86 1xrdA9 THR 35 HB -0.13 0.08 0.22 -0.04 4.32 4.44 1xrdA9 THR 35 HG23 -0.07 -0.03 -0.01 -0.04 1.22 1.07 1xrdA9 GLU 36 H -0.23 0.71 -0.08 -0.55 8.60 8.45 1xrdA9 GLU 36 HA -0.25 0.00 0.41 -0.75 4.29 3.70 1xrdA9 GLU 36 HB2 -0.34 0.12 0.11 -0.04 2.09 1.94 1xrdA9 GLU 36 HB3 -0.78 0.05 0.04 -0.04 1.99 1.25 1xrdA9 GLU 36 HG2 -1.16 -0.01 -0.03 -0.04 2.34 1.10 1xrdA9 GLU 36 HG3 -0.25 -0.03 0.04 -0.04 2.34 2.07 1xrdA9 ARG 37 H -0.30 0.64 -0.14 -0.55 8.46 8.11 1xrdA9 ARG 37 HA -0.13 -0.00 0.45 -0.75 4.34 3.90 1xrdA9 ARG 37 HB2 -0.10 0.28 0.25 -0.04 1.90 2.29 1xrdA9 ARG 37 HB3 0.06 -0.04 -0.00 -0.04 1.80 1.78 1xrdA9 ARG 37 HG2 0.03 -0.05 0.08 -0.04 1.67 1.68 1xrdA9 ARG 37 HG3 -0.23 0.01 0.05 -0.04 1.67 1.47 1xrdA9 ARG 37 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1xrdA9 ARG 37 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.15 1xrdA9 PHE 38 H 0.24 0.64 -0.16 -0.55 8.34 8.50 1xrdA9 PHE 38 HA 0.01 0.02 0.43 -0.75 4.62 4.33 1xrdA9 PHE 38 HB2 -0.05 0.15 0.28 -0.04 3.15 3.49 1xrdA9 PHE 38 HB3 -0.00 -0.05 0.04 -0.04 3.06 3.00 1xrdA9 PHE 38 HD2 -0.04 0.03 0.05 -0.04 7.28 7.29 1xrdA9 PHE 38 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 1xrdA9 PHE 38 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 1xrdA9 ASN 39 H 0.17 0.63 0.08 -0.55 8.53 8.86 1xrdA9 ASN 39 HA 0.13 -0.04 0.39 -0.75 4.76 4.49 1xrdA9 ASN 39 HB2 0.13 0.12 0.08 -0.04 2.88 3.16 1xrdA9 ASN 39 HB3 0.12 -0.11 0.13 -0.04 2.79 2.89 1xrdA9 ASN 39 HD21 0.05 -0.02 0.02 -0.04 7.03 7.04 1xrdA9 ASN 39 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 1xrdA9 TRP 40 H 0.28 0.20 -0.97 -0.55 7.97 6.94 1xrdA9 TRP 40 HA 0.01 0.01 0.41 -0.75 4.62 4.29 1xrdA9 TRP 40 HB2 0.02 0.09 0.34 -0.04 3.23 3.64 1xrdA9 TRP 40 HB3 0.00 -0.06 0.07 -0.04 3.23 3.21 1xrdA9 TRP 40 HD1 0.01 -0.09 -0.06 -0.04 7.22 7.04 1xrdA9 TRP 40 HE1 0.01 -0.05 -0.02 -0.04 10.20 10.09 1xrdA9 TRP 40 HE3 0.00 0.01 -0.01 -0.04 7.59 7.56 1xrdA9 TRP 40 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.35 1xrdA9 TRP 40 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 1xrdA9 TRP 40 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.10 1xrdA9 LEU 41 H 0.25 0.59 0.15 -0.55 8.37 8.81 1xrdA9 LEU 41 HA 0.05 0.02 0.37 -0.75 4.35 4.04 1xrdA9 LEU 41 HB2 0.07 -0.05 0.15 -0.04 1.64 1.77 1xrdA9 LEU 41 HB3 0.01 0.08 0.11 -0.04 1.64 1.79 1xrdA9 LEU 41 HG -0.00 0.03 0.14 -0.04 1.64 1.77 1xrdA9 LEU 41 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1xrdA9 LEU 41 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1xrdA9 GLU 42 H 0.11 0.20 -0.87 -0.55 8.60 7.49 1xrdA9 GLU 42 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1xrdA9 GLU 42 HB2 0.07 0.16 -0.05 -0.04 2.09 2.24 1xrdA9 GLU 42 HB3 0.09 -0.01 0.23 -0.04 1.99 2.26 1xrdA9 GLU 42 HG2 0.05 -0.11 -0.10 -0.04 2.34 2.15 1xrdA9 GLU 42 HG3 0.03 0.00 -0.02 -0.04 2.34 2.32 1xrdA9 GLY 43 H 0.07 0.52 0.03 -0.55 8.43 8.50 1xrdA9 GLY 43 HA2 0.01 0.13 0.57 -0.51 4.01 4.21 1xrdA9 GLY 43 HA3 0.02 -0.08 0.43 -0.51 4.01 3.87 1xrdA9 ALA 44 H 0.05 0.13 0.27 -0.55 8.40 8.30 1xrdA9 ALA 44 HA 0.07 0.04 0.37 -0.75 4.34 4.07 1xrdA9 ALA 44 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1xrdA9 SER 45 H 0.03 -0.00 -0.02 -0.55 8.46 7.92 1xrdA9 SER 45 HA 0.01 0.04 0.28 -0.75 4.49 4.07 1xrdA9 SER 45 HB2 0.02 -0.09 -0.34 -0.04 3.95 3.50 1xrdA9 SER 45 HB3 0.01 0.13 0.30 -0.04 3.93 4.33 1xrdA9 THR 46 H 0.00 -0.17 -0.32 -0.55 8.28 7.24 1xrdA9 THR 46 HA -0.01 0.15 0.57 -0.75 4.39 4.35 1xrdA9 THR 46 HB -0.02 -0.03 0.01 -0.04 4.32 4.24 1xrdA9 THR 46 HG23 -0.01 0.10 -0.39 -0.04 1.22 0.88 1xrdA9 LYS 47 H -0.01 0.03 0.02 -0.55 8.42 7.90 1xrdA9 LYS 47 HA -0.01 0.10 0.54 -0.75 4.32 4.19 1xrdA9 LYS 47 HB2 -0.01 0.15 0.30 -0.04 1.87 2.27 1xrdA9 LYS 47 HB3 -0.00 0.05 0.14 -0.04 1.79 1.94 1xrdA9 LYS 47 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1xrdA9 LYS 47 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 1xrdA9 LYS 47 HD2 -0.02 0.10 -0.01 -0.04 1.69 1.72 1xrdA9 LYS 47 HD3 -0.01 0.11 -0.02 -0.04 1.68 1.72 1xrdA9 LYS 47 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 1xrdA9 LYS 47 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1xrdA9 PRO 48 HA 0.00 0.03 0.46 -0.51 4.44 4.43 1xrdA9 PRO 48 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1xrdA9 PRO 48 HB3 0.01 0.10 0.12 -0.04 2.02 2.21 1xrdA9 PRO 48 HG2 0.01 -0.00 0.11 -0.04 2.03 2.11 1xrdA9 PRO 48 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1xrdA9 PRO 48 HD2 0.01 -0.29 0.13 -0.04 3.68 3.49 1xrdA9 PRO 48 HD3 0.01 0.32 0.33 -0.04 3.65 4.27 1xrdA9 VAL 49 H -0.00 0.16 0.16 -0.55 8.24 8.01 1xrdA9 VAL 49 HA 0.00 0.14 0.60 -0.75 4.13 4.12 1xrdA9 VAL 49 HB -0.00 0.10 -0.35 -0.04 2.12 1.83 1xrdA9 VAL 49 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1xrdA9 VAL 49 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 1xrdA9 GLN 50 H 0.00 0.06 -0.02 -0.55 8.47 7.97 1xrdA9 GLN 50 HA 0.00 -0.03 0.34 -0.75 4.36 3.92 1xrdA9 GLN 50 HB2 0.00 -0.04 -0.14 -0.04 2.15 1.93 1xrdA9 GLN 50 HB3 0.00 0.12 0.19 -0.04 2.02 2.29 1xrdA9 GLN 50 HG2 0.00 -0.03 0.03 -0.04 2.40 2.36 1xrdA9 GLN 50 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 1xrdA9 GLN 50 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 1xrdA9 GLN 50 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1xrdA9 THR 51 H -0.00 0.03 -0.09 -0.55 8.28 7.67 1xrdA9 THR 51 HA -0.00 0.13 0.59 -0.75 4.39 4.35 1xrdA9 THR 51 HB -0.00 -0.07 -0.09 -0.04 4.32 4.12 1xrdA9 THR 51 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.07 1xrdA9 SER 52 H -0.00 0.27 0.03 -0.55 8.46 8.21 1xrdA9 SER 52 HA -0.00 0.20 0.52 -0.75 4.49 4.45 1xrdA9 SER 52 HB2 -0.00 0.09 -0.21 -0.04 3.95 3.78 1xrdA9 SER 52 HB3 -0.01 0.02 0.01 -0.04 3.93 3.92