============================================================================= 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 4.255 -31.885 2.715 -99.200 -91.000 TRP6 2 1.020 5.435 -33.889 3.113 -99.200 -91.000 TRP 5 1.040 5.055 -30.122 -2.066 -99.200 -91.000 TRP6 5 1.020 5.018 -27.846 -1.444 -99.200 -91.000 PHE 8 1.000 -7.430 -24.729 -0.493 -99.200 -91.000 PHE 20 1.000 4.376 -7.599 2.047 -99.200 -91.000 PHE 22 1.000 -3.258 -2.644 -5.871 -99.200 -91.000 HIS 29 0.900 1.661 7.704 -4.008 -99.200 -91.000 PHE 30 1.000 -4.605 7.042 3.364 -99.200 -91.000 PHE 38 1.000 -3.607 17.471 8.620 -99.200 -91.000 TRP 40 1.040 0.488 21.940 -0.664 -99.200 -91.000 TRP6 40 1.020 -0.076 20.672 -2.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrdA2 MET 1 HA -0.00 -0.02 0.18 -0.75 4.52 3.93 1xrdA2 MET 1 HB2 0.13 0.06 0.05 -0.04 2.15 2.36 1xrdA2 MET 1 HB3 0.38 0.04 -0.01 -0.04 2.03 2.40 1xrdA2 MET 1 HG2 -0.34 0.06 0.06 -0.04 2.63 2.38 1xrdA2 MET 1 HG3 -0.24 -0.12 0.13 -0.04 2.56 2.29 1xrdA2 MET 1 HE3 -0.14 0.00 0.03 -0.04 2.10 1.96 1xrdA2 TRP 2 H -0.24 0.18 0.09 -0.55 7.97 7.45 1xrdA2 TRP 2 HA -0.24 0.06 0.32 -0.75 4.62 4.01 1xrdA2 TRP 2 HB2 -0.28 0.07 -0.29 -0.04 3.23 2.69 1xrdA2 TRP 2 HB3 -0.85 -0.02 0.22 -0.04 3.23 2.54 1xrdA2 TRP 2 HD1 -0.64 -0.00 0.05 -0.04 7.22 6.59 1xrdA2 TRP 2 HE1 -0.17 0.02 0.02 -0.04 10.20 10.02 1xrdA2 TRP 2 HE3 -0.04 -0.01 -0.10 -0.04 7.59 7.40 1xrdA2 TRP 2 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 1xrdA2 TRP 2 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.11 1xrdA2 TRP 2 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1xrdA2 ARG 3 H -0.02 0.04 -0.60 -0.55 8.46 7.33 1xrdA2 ARG 3 HA 0.04 0.07 0.27 -0.75 4.34 3.96 1xrdA2 ARG 3 HB2 0.07 -0.04 0.21 -0.04 1.90 2.10 1xrdA2 ARG 3 HB3 0.08 0.02 0.14 -0.04 1.80 1.99 1xrdA2 ARG 3 HG2 -0.05 0.06 -0.03 -0.04 1.67 1.61 1xrdA2 ARG 3 HG3 -0.07 -0.13 -0.43 -0.04 1.67 1.00 1xrdA2 ARG 3 HD2 -0.06 0.04 -0.05 -0.04 3.22 3.10 1xrdA2 ARG 3 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.14 1xrdA2 ILE 4 H 0.11 0.36 -0.02 -0.55 8.25 8.14 1xrdA2 ILE 4 HA 0.16 0.12 0.28 -0.75 4.18 3.98 1xrdA2 ILE 4 HB 0.12 0.01 -0.13 -0.04 1.89 1.85 1xrdA2 ILE 4 HG12 0.07 0.03 -0.03 -0.04 1.49 1.52 1xrdA2 ILE 4 HG13 0.08 0.07 0.03 -0.04 1.21 1.36 1xrdA2 ILE 4 HG23 0.10 0.01 0.06 -0.04 0.93 1.06 1xrdA2 ILE 4 HD13 0.07 -0.06 -0.20 -0.04 0.88 0.65 1xrdA2 TRP 5 H 0.21 0.27 -0.81 -0.55 7.97 7.09 1xrdA2 TRP 5 HA 0.12 0.08 0.30 -0.75 4.62 4.36 1xrdA2 TRP 5 HB2 0.04 -0.03 -0.20 -0.04 3.23 3.00 1xrdA2 TRP 5 HB3 0.01 0.03 0.13 -0.04 3.23 3.35 1xrdA2 TRP 5 HD1 -0.19 0.00 -0.04 -0.04 7.22 6.96 1xrdA2 TRP 5 HE1 -0.52 -0.01 0.00 -0.04 10.20 9.62 1xrdA2 TRP 5 HE3 0.03 0.02 -0.09 -0.04 7.59 7.52 1xrdA2 TRP 5 HZ2 -0.18 -0.01 0.01 -0.04 7.44 7.22 1xrdA2 TRP 5 HZ3 0.02 -0.06 -0.05 -0.04 7.13 7.00 1xrdA2 TRP 5 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1xrdA2 GLN 6 H 0.23 0.31 -0.48 -0.55 8.47 7.98 1xrdA2 GLN 6 HA 0.22 -0.07 0.39 -0.75 4.36 4.14 1xrdA2 GLN 6 HB2 0.14 0.28 -0.12 -0.04 2.15 2.41 1xrdA2 GLN 6 HB3 0.08 -0.10 0.20 -0.04 2.02 2.17 1xrdA2 GLN 6 HG2 0.11 -0.12 0.31 -0.04 2.40 2.65 1xrdA2 GLN 6 HG3 0.10 0.15 0.08 -0.04 2.39 2.68 1xrdA2 GLN 6 HE21 -0.03 0.04 0.06 -0.04 6.97 7.01 1xrdA2 GLN 6 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 1xrdA2 LEU 7 H 0.17 0.23 0.17 -0.55 8.37 8.39 1xrdA2 LEU 7 HA 0.09 0.16 0.67 -0.75 4.35 4.51 1xrdA2 LEU 7 HB2 0.19 0.00 0.26 -0.04 1.64 2.05 1xrdA2 LEU 7 HB3 0.39 -0.01 0.01 -0.04 1.64 1.99 1xrdA2 LEU 7 HG 0.12 0.11 -0.30 -0.04 1.64 1.54 1xrdA2 LEU 7 HD13 0.09 -0.05 -0.03 -0.04 0.93 0.90 1xrdA2 LEU 7 HD23 0.12 0.01 -0.03 -0.04 0.89 0.94 1xrdA2 PHE 8 H 0.25 0.15 -0.00 -0.55 8.34 8.19 1xrdA2 PHE 8 HA 0.04 0.12 0.79 -0.75 4.62 4.82 1xrdA2 PHE 8 HB2 0.01 -0.01 0.10 -0.04 3.15 3.21 1xrdA2 PHE 8 HB3 0.02 0.02 0.10 -0.04 3.06 3.16 1xrdA2 PHE 8 HD2 0.02 -0.11 -0.25 -0.04 7.28 6.90 1xrdA2 PHE 8 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.32 1xrdA2 PHE 8 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1xrdA2 ASP 9 H 0.07 0.08 -0.15 -0.55 8.40 7.85 1xrdA2 ASP 9 HA 0.13 0.13 0.48 -0.75 4.63 4.61 1xrdA2 ASP 9 HB2 0.30 0.07 -0.05 -0.04 2.71 2.99 1xrdA2 ASP 9 HB3 0.19 0.07 0.07 -0.04 2.70 2.98 1xrdA2 PRO 10 HA 0.06 0.12 0.40 -0.51 4.44 4.51 1xrdA2 PRO 10 HB2 0.02 0.07 0.03 -0.04 2.28 2.35 1xrdA2 PRO 10 HB3 0.04 0.12 0.13 -0.04 2.02 2.27 1xrdA2 PRO 10 HG2 0.03 0.00 0.07 -0.04 2.03 2.10 1xrdA2 PRO 10 HG3 0.09 0.22 0.13 -0.04 2.03 2.42 1xrdA2 PRO 10 HD2 0.13 -0.08 -0.02 -0.04 3.68 3.68 1xrdA2 PRO 10 HD3 0.24 0.28 0.05 -0.04 3.65 4.17 1xrdA2 ARG 11 H -0.01 0.17 -0.09 -0.55 8.46 7.98 1xrdA2 ARG 11 HA -0.01 0.11 0.40 -0.75 4.34 4.08 1xrdA2 ARG 11 HB2 -0.08 0.10 0.11 -0.04 1.90 1.99 1xrdA2 ARG 11 HB3 -0.11 -0.07 0.08 -0.04 1.80 1.67 1xrdA2 ARG 11 HG2 -0.04 -0.03 -0.22 -0.04 1.67 1.34 1xrdA2 ARG 11 HG3 -0.05 0.03 0.02 -0.04 1.67 1.63 1xrdA2 ARG 11 HD2 -0.08 0.03 -0.02 -0.04 3.22 3.11 1xrdA2 ARG 11 HD3 -0.17 0.06 0.02 -0.04 3.22 3.09 1xrdA2 GLN 12 H 0.00 0.05 -0.26 -0.55 8.47 7.72 1xrdA2 GLN 12 HA 0.03 0.06 0.34 -0.75 4.36 4.03 1xrdA2 GLN 12 HB2 0.07 -0.02 -0.05 -0.04 2.15 2.12 1xrdA2 GLN 12 HB3 0.07 0.06 -0.08 -0.04 2.02 2.02 1xrdA2 GLN 12 HG2 0.07 0.03 -0.00 -0.04 2.40 2.45 1xrdA2 GLN 12 HG3 0.05 -0.05 -0.03 -0.04 2.39 2.33 1xrdA2 GLN 12 HE21 0.08 -0.00 -0.06 -0.04 6.97 6.95 1xrdA2 GLN 12 HE22 0.11 0.03 -0.04 -0.04 7.69 7.75 1xrdA2 ALA 13 H 0.04 0.39 -0.49 -0.55 8.40 7.79 1xrdA2 ALA 13 HA 0.04 0.03 0.44 -0.75 4.34 4.09 1xrdA2 ALA 13 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1xrdA2 LEU 14 H 0.02 0.61 0.04 -0.55 8.37 8.49 1xrdA2 LEU 14 HA 0.02 0.02 0.50 -0.75 4.35 4.13 1xrdA2 LEU 14 HB2 0.01 0.14 0.21 -0.04 1.64 1.96 1xrdA2 LEU 14 HB3 0.01 -0.04 0.05 -0.04 1.64 1.63 1xrdA2 LEU 14 HG 0.00 0.00 0.04 -0.04 1.64 1.65 1xrdA2 LEU 14 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 1xrdA2 LEU 14 HD23 0.01 0.08 0.03 -0.04 0.89 0.96 1xrdA2 VAL 15 H 0.02 0.51 -0.20 -0.55 8.24 8.02 1xrdA2 VAL 15 HA 0.03 0.02 0.43 -0.75 4.13 3.85 1xrdA2 VAL 15 HB 0.03 0.11 0.07 -0.04 2.12 2.29 1xrdA2 VAL 15 HG13 0.02 -0.01 0.00 -0.04 0.97 0.93 1xrdA2 VAL 15 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1xrdA2 GLY 16 H 0.04 0.35 -0.48 -0.55 8.43 7.79 1xrdA2 GLY 16 HA2 0.09 0.03 0.51 -0.51 4.01 4.13 1xrdA2 GLY 16 HA3 0.06 0.10 0.34 -0.51 4.01 4.00 1xrdA2 LEU 17 H 0.04 0.47 -0.04 -0.55 8.37 8.29 1xrdA2 LEU 17 HA 0.04 0.05 0.47 -0.75 4.35 4.15 1xrdA2 LEU 17 HB2 0.04 -0.00 0.15 -0.04 1.64 1.79 1xrdA2 LEU 17 HB3 0.02 -0.02 0.09 -0.04 1.64 1.69 1xrdA2 LEU 17 HG 0.02 0.12 0.31 -0.04 1.64 2.05 1xrdA2 LEU 17 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 1xrdA2 LEU 17 HD23 -0.01 -0.04 0.06 -0.04 0.89 0.85 1xrdA2 ALA 18 H 0.07 0.57 0.06 -0.55 8.40 8.55 1xrdA2 ALA 18 HA 0.11 0.01 0.40 -0.75 4.34 4.11 1xrdA2 ALA 18 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1xrdA2 THR 19 H 0.09 0.40 -0.34 -0.55 8.28 7.88 1xrdA2 THR 19 HA 0.07 -0.00 0.48 -0.75 4.39 4.18 1xrdA2 THR 19 HB 0.08 0.13 0.22 -0.04 4.32 4.70 1xrdA2 THR 19 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1xrdA2 PHE 20 H 0.23 0.57 -0.19 -0.55 8.34 8.39 1xrdA2 PHE 20 HA 0.04 -0.02 0.45 -0.75 4.62 4.33 1xrdA2 PHE 20 HB2 0.03 0.09 0.21 -0.04 3.15 3.44 1xrdA2 PHE 20 HB3 0.03 0.05 0.27 -0.04 3.06 3.37 1xrdA2 PHE 20 HD2 0.03 0.02 -0.16 -0.04 7.28 7.12 1xrdA2 PHE 20 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 1xrdA2 PHE 20 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1xrdA2 LEU 21 H 0.28 0.72 -0.03 -0.55 8.37 8.80 1xrdA2 LEU 21 HA 0.18 0.03 0.47 -0.75 4.35 4.26 1xrdA2 LEU 21 HB2 0.08 -0.04 0.02 -0.04 1.64 1.66 1xrdA2 LEU 21 HB3 0.16 -0.00 0.10 -0.04 1.64 1.86 1xrdA2 LEU 21 HG 0.17 0.17 0.25 -0.04 1.64 2.19 1xrdA2 LEU 21 HD13 0.11 0.02 -0.02 -0.04 0.93 1.00 1xrdA2 LEU 21 HD23 0.09 -0.02 -0.14 -0.04 0.89 0.77 1xrdA2 PHE 22 H 0.23 0.56 -0.06 -0.55 8.34 8.51 1xrdA2 PHE 22 HA 0.01 -0.01 0.41 -0.75 4.62 4.27 1xrdA2 PHE 22 HB2 0.02 0.22 0.22 -0.04 3.15 3.58 1xrdA2 PHE 22 HB3 0.01 0.02 0.13 -0.04 3.06 3.18 1xrdA2 PHE 22 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 1xrdA2 PHE 22 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1xrdA2 PHE 22 HZ 0.02 0.00 -0.00 -0.04 7.32 7.29 1xrdA2 VAL 23 H 0.15 0.70 -0.11 -0.55 8.24 8.42 1xrdA2 VAL 23 HA 0.11 -0.00 0.46 -0.75 4.13 3.94 1xrdA2 VAL 23 HB -0.04 -0.07 0.05 -0.04 2.12 2.02 1xrdA2 VAL 23 HG13 0.02 -0.04 0.08 -0.04 0.97 0.99 1xrdA2 VAL 23 HG23 -0.14 0.03 0.14 -0.04 0.95 0.93 1xrdA2 LEU 24 H -0.14 0.63 -0.05 -0.55 8.37 8.27 1xrdA2 LEU 24 HA -0.12 -0.02 0.43 -0.75 4.35 3.88 1xrdA2 LEU 24 HB2 -0.38 -0.05 0.15 -0.04 1.64 1.32 1xrdA2 LEU 24 HB3 -0.24 0.31 0.27 -0.04 1.64 1.94 1xrdA2 LEU 24 HG -0.05 -0.10 -0.06 -0.04 1.64 1.40 1xrdA2 LEU 24 HD13 0.01 -0.01 0.00 -0.04 0.93 0.90 1xrdA2 LEU 24 HD23 0.01 0.01 -0.16 -0.04 0.89 0.70 1xrdA2 ALA 25 H -0.03 0.57 -0.36 -0.55 8.40 8.04 1xrdA2 ALA 25 HA -0.03 -0.02 0.46 -0.75 4.34 3.99 1xrdA2 ALA 25 HB3 -0.13 0.04 0.13 -0.04 1.41 1.41 1xrdA2 LEU 26 H 0.02 0.63 0.03 -0.55 8.37 8.50 1xrdA2 LEU 26 HA 0.11 -0.01 0.45 -0.75 4.35 4.14 1xrdA2 LEU 26 HB2 0.14 -0.05 0.11 -0.04 1.64 1.79 1xrdA2 LEU 26 HB3 0.14 0.08 0.17 -0.04 1.64 1.99 1xrdA2 LEU 26 HG 0.04 0.28 0.16 -0.04 1.64 2.08 1xrdA2 LEU 26 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 1xrdA2 LEU 26 HD23 0.14 -0.01 0.03 -0.04 0.89 1.01 1xrdA2 LEU 27 H 0.02 0.53 -0.30 -0.55 8.37 8.08 1xrdA2 LEU 27 HA 0.01 0.01 0.43 -0.75 4.35 4.05 1xrdA2 LEU 27 HB2 -0.03 0.13 0.22 -0.04 1.64 1.92 1xrdA2 LEU 27 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.55 1xrdA2 LEU 27 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 1xrdA2 LEU 27 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.69 1xrdA2 LEU 27 HG -0.06 -0.03 -0.00 -0.04 1.64 1.50 1xrdA2 ILE 28 H 0.04 0.62 -0.05 -0.55 8.25 8.31 1xrdA2 ILE 28 HA 0.06 0.01 0.48 -0.75 4.18 3.98 1xrdA2 ILE 28 HB 0.05 0.08 0.22 -0.04 1.89 2.20 1xrdA2 ILE 28 HG12 0.02 -0.07 0.07 -0.04 1.49 1.47 1xrdA2 ILE 28 HG13 0.01 0.12 0.20 -0.04 1.21 1.50 1xrdA2 ILE 28 HG23 0.05 -0.02 -0.01 -0.04 0.93 0.91 1xrdA2 ILE 28 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1xrdA2 HIS 29 H 0.16 0.65 0.04 -0.55 8.41 8.72 1xrdA2 HIS 29 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 1xrdA2 HIS 29 HB2 0.02 0.15 0.16 -0.04 3.26 3.55 1xrdA2 HIS 29 HB3 0.06 0.04 0.03 -0.04 3.20 3.29 1xrdA2 HIS 29 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 1xrdA2 HIS 29 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1xrdA2 PHE 30 H 0.26 0.57 -0.29 -0.55 8.34 8.33 1xrdA2 PHE 30 HA -0.01 -0.01 0.44 -0.75 4.62 4.30 1xrdA2 PHE 30 HB2 0.04 0.07 0.16 -0.04 3.15 3.38 1xrdA2 PHE 30 HB3 0.02 0.08 0.20 -0.04 3.06 3.32 1xrdA2 PHE 30 HD2 0.01 0.02 -0.19 -0.04 7.28 7.08 1xrdA2 PHE 30 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1xrdA2 PHE 30 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 1xrdA2 ILE 31 H 0.22 0.63 -0.08 -0.55 8.25 8.46 1xrdA2 ILE 31 HA 0.15 0.02 0.52 -0.75 4.18 4.12 1xrdA2 ILE 31 HB 0.12 0.24 0.22 -0.04 1.89 2.43 1xrdA2 ILE 31 HG12 0.05 -0.01 0.03 -0.04 1.49 1.52 1xrdA2 ILE 31 HG13 0.05 -0.06 0.07 -0.04 1.21 1.23 1xrdA2 ILE 31 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 1xrdA2 ILE 31 HD13 0.12 -0.00 0.04 -0.04 0.88 0.99 1xrdA2 LEU 32 H 0.05 0.73 0.04 -0.55 8.37 8.64 1xrdA2 LEU 32 HA 0.01 0.02 0.48 -0.75 4.35 4.10 1xrdA2 LEU 32 HB2 0.01 -0.04 0.04 -0.04 1.64 1.61 1xrdA2 LEU 32 HB3 0.03 0.00 0.12 -0.04 1.64 1.76 1xrdA2 LEU 32 HG 0.02 0.10 0.31 -0.04 1.64 2.04 1xrdA2 LEU 32 HD13 -0.11 0.01 -0.07 -0.04 0.93 0.71 1xrdA2 LEU 32 HD23 0.16 -0.03 -0.21 -0.04 0.89 0.77 1xrdA2 LEU 33 H -0.10 0.63 -0.06 -0.55 8.37 8.30 1xrdA2 LEU 33 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1xrdA2 LEU 33 HB2 -0.20 -0.09 0.09 -0.04 1.64 1.41 1xrdA2 LEU 33 HB3 -0.36 0.21 0.22 -0.04 1.64 1.67 1xrdA2 LEU 33 HG -0.30 0.11 0.21 -0.04 1.64 1.63 1xrdA2 LEU 33 HD13 -0.22 -0.04 -0.22 -0.04 0.93 0.41 1xrdA2 LEU 33 HD23 -0.17 -0.04 -0.20 -0.04 0.89 0.45 1xrdA2 SER 34 H -0.18 0.50 -0.33 -0.55 8.46 7.91 1xrdA2 SER 34 HA -0.16 0.00 0.44 -0.75 4.49 4.02 1xrdA2 SER 34 HB2 -0.59 0.07 0.19 -0.04 3.95 3.58 1xrdA2 SER 34 HB3 -0.12 0.02 0.30 -0.04 3.93 4.10 1xrdA2 THR 35 H -0.02 0.73 0.06 -0.55 8.28 8.51 1xrdA2 THR 35 HA 0.04 -0.01 0.45 -0.75 4.39 4.12 1xrdA2 THR 35 HB 0.02 0.03 0.17 -0.04 4.32 4.50 1xrdA2 THR 35 HG23 0.04 -0.02 -0.00 -0.04 1.22 1.19 1xrdA2 GLU 36 H 0.03 0.70 -0.07 -0.55 8.60 8.70 1xrdA2 GLU 36 HA 0.06 -0.01 0.41 -0.75 4.29 4.00 1xrdA2 GLU 36 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 1xrdA2 GLU 36 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 1xrdA2 GLU 36 HG2 -0.02 -0.11 -0.09 -0.04 2.34 2.07 1xrdA2 GLU 36 HG3 0.02 0.07 0.28 -0.04 2.34 2.66 1xrdA2 ARG 37 H 0.10 0.58 -0.23 -0.55 8.46 8.36 1xrdA2 ARG 37 HA 0.45 -0.03 0.46 -0.75 4.34 4.47 1xrdA2 ARG 37 HB2 0.12 0.01 0.19 -0.04 1.90 2.17 1xrdA2 ARG 37 HB3 0.06 0.11 0.22 -0.04 1.80 2.16 1xrdA2 ARG 37 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 1xrdA2 ARG 37 HG3 0.00 -0.02 -0.13 -0.04 1.67 1.48 1xrdA2 ARG 37 HD2 -0.20 -0.08 0.13 -0.04 3.22 3.02 1xrdA2 ARG 37 HD3 0.30 0.00 0.08 -0.04 3.22 3.57 1xrdA2 PHE 38 H 0.23 0.58 -0.22 -0.55 8.34 8.37 1xrdA2 PHE 38 HA 0.00 0.02 0.42 -0.75 4.62 4.31 1xrdA2 PHE 38 HB2 -0.00 0.21 0.18 -0.04 3.15 3.50 1xrdA2 PHE 38 HB3 0.02 -0.02 0.23 -0.04 3.06 3.24 1xrdA2 PHE 38 HD2 -0.00 0.00 -0.03 -0.04 7.28 7.21 1xrdA2 PHE 38 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1xrdA2 PHE 38 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 1xrdA2 ASN 39 H 0.25 0.63 0.09 -0.55 8.53 8.95 1xrdA2 ASN 39 HA 0.06 -0.02 0.37 -0.75 4.76 4.42 1xrdA2 ASN 39 HB2 0.12 0.14 0.12 -0.04 2.88 3.22 1xrdA2 ASN 39 HB3 0.08 -0.07 0.07 -0.04 2.79 2.83 1xrdA2 ASN 39 HD21 0.12 0.21 0.05 -0.04 7.03 7.37 1xrdA2 ASN 39 HD22 0.12 -0.06 0.04 -0.04 7.74 7.80 1xrdA2 TRP 40 H 0.25 0.24 -0.91 -0.55 7.97 7.00 1xrdA2 TRP 40 HA -0.03 -0.03 0.41 -0.75 4.62 4.23 1xrdA2 TRP 40 HB2 -0.02 0.17 0.15 -0.04 3.23 3.49 1xrdA2 TRP 40 HB3 -0.03 0.13 0.28 -0.04 3.23 3.57 1xrdA2 TRP 40 HD1 -0.03 -0.02 -0.09 -0.04 7.22 7.03 1xrdA2 TRP 40 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.06 1xrdA2 TRP 40 HE3 -0.03 0.01 0.00 -0.04 7.59 7.54 1xrdA2 TRP 40 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.35 1xrdA2 TRP 40 HZ3 -0.03 -0.02 -0.00 -0.04 7.13 7.04 1xrdA2 TRP 40 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 1xrdA2 LEU 41 H -0.04 0.60 0.13 -0.55 8.37 8.52 1xrdA2 LEU 41 HA -0.28 0.01 0.37 -0.75 4.35 3.69 1xrdA2 LEU 41 HB2 -0.26 -0.05 0.12 -0.04 1.64 1.41 1xrdA2 LEU 41 HB3 -0.42 -0.06 0.15 -0.04 1.64 1.28 1xrdA2 LEU 41 HG -0.19 0.27 0.23 -0.04 1.64 1.91 1xrdA2 LEU 41 HD13 -0.29 -0.02 -0.21 -0.04 0.93 0.37 1xrdA2 LEU 41 HD23 -0.15 -0.05 -0.01 -0.04 0.89 0.63 1xrdA2 GLU 42 H -0.08 0.19 -0.89 -0.55 8.60 7.27 1xrdA2 GLU 42 HA -0.23 -0.02 0.38 -0.75 4.29 3.68 1xrdA2 GLU 42 HB2 -0.29 0.13 -0.11 -0.04 2.09 1.77 1xrdA2 GLU 42 HB3 -0.04 -0.00 0.20 -0.04 1.99 2.11 1xrdA2 GLU 42 HG2 -0.08 0.02 -0.20 -0.04 2.34 2.04 1xrdA2 GLU 42 HG3 -0.14 -0.04 -0.05 -0.04 2.34 2.07 1xrdA2 GLY 43 H 0.02 0.50 -0.04 -0.55 8.43 8.36 1xrdA2 GLY 43 HA2 0.00 0.12 0.44 -0.51 4.01 4.06 1xrdA2 GLY 43 HA3 0.00 -0.01 0.27 -0.51 4.01 3.77 1xrdA2 ALA 44 H 0.03 0.14 0.16 -0.55 8.40 8.18 1xrdA2 ALA 44 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1xrdA2 ALA 44 HB3 0.06 0.04 0.04 -0.04 1.41 1.52 1xrdA2 SER 45 H 0.07 0.21 0.40 -0.55 8.46 8.59 1xrdA2 SER 45 HA 0.02 0.06 0.51 -0.75 4.49 4.33 1xrdA2 SER 45 HB2 0.03 -0.02 0.07 -0.04 3.95 3.99 1xrdA2 SER 45 HB3 0.03 -0.05 0.14 -0.04 3.93 4.01 1xrdA2 THR 46 H 0.04 0.92 -0.01 -0.55 8.28 8.68 1xrdA2 THR 46 HA 0.02 0.07 0.58 -0.75 4.39 4.30 1xrdA2 THR 46 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1xrdA2 THR 46 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1xrdA2 LYS 47 H 0.02 0.09 -0.87 -0.55 8.42 7.11 1xrdA2 LYS 47 HA 0.01 0.09 0.45 -0.75 4.32 4.12 1xrdA2 LYS 47 HB2 0.01 -0.17 -0.04 -0.04 1.87 1.63 1xrdA2 LYS 47 HB3 0.01 0.17 -0.04 -0.04 1.79 1.89 1xrdA2 LYS 47 HG2 0.01 0.20 -0.14 -0.04 1.46 1.48 1xrdA2 LYS 47 HG3 0.01 -0.05 0.02 -0.04 1.46 1.40 1xrdA2 LYS 47 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.59 1xrdA2 LYS 47 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1xrdA2 LYS 47 HE2 0.01 0.23 -0.02 -0.04 2.99 3.17 1xrdA2 LYS 47 HE3 0.01 -0.07 -0.00 -0.04 2.99 2.90 1xrdA2 PRO 48 HA 0.00 -0.08 0.32 -0.51 4.44 4.17 1xrdA2 PRO 48 HB2 0.00 0.02 0.05 -0.04 2.28 2.32 1xrdA2 PRO 48 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1xrdA2 PRO 48 HG2 0.00 0.01 0.08 -0.04 2.03 2.09 1xrdA2 PRO 48 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1xrdA2 PRO 48 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1xrdA2 PRO 48 HD3 0.00 0.20 0.23 -0.04 3.65 4.05 1xrdA2 VAL 49 H 0.00 -0.09 0.10 -0.55 8.24 7.71 1xrdA2 VAL 49 HA 0.00 0.16 0.76 -0.75 4.13 4.31 1xrdA2 VAL 49 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 1xrdA2 VAL 49 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1xrdA2 VAL 49 HG23 0.01 0.13 -0.32 -0.04 0.95 0.73 1xrdA2 GLN 50 H 0.00 0.09 -0.05 -0.55 8.47 7.97 1xrdA2 GLN 50 HA 0.00 0.06 0.51 -0.75 4.36 4.18 1xrdA2 GLN 50 HB2 0.00 0.00 0.09 -0.04 2.15 2.20 1xrdA2 GLN 50 HB3 0.00 0.15 -0.04 -0.04 2.02 2.09 1xrdA2 GLN 50 HG2 0.00 0.01 -0.16 -0.04 2.40 2.21 1xrdA2 GLN 50 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 1xrdA2 GLN 50 HE21 0.00 0.08 0.10 -0.04 6.97 7.11 1xrdA2 GLN 50 HE22 0.00 -0.03 0.04 -0.04 7.69 7.66 1xrdA2 THR 51 H 0.00 0.10 0.03 -0.55 8.28 7.87 1xrdA2 THR 51 HA 0.00 0.01 0.38 -0.75 4.39 4.02 1xrdA2 THR 51 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1xrdA2 THR 51 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 1xrdA2 SER 52 H 0.00 0.13 -0.02 -0.55 8.46 8.03 1xrdA2 SER 52 HA 0.00 0.22 0.49 -0.75 4.49 4.45 1xrdA2 SER 52 HB2 0.00 0.14 -0.21 -0.04 3.95 3.84 1xrdA2 SER 52 HB3 0.00 -0.11 -0.15 -0.04 3.93 3.64