============================================================================= 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 -1.524 -35.770 -9.697 -99.200 -91.000 TRP6 2 1.020 -0.392 -37.186 -11.207 -99.200 -91.000 TRP 5 1.040 6.229 -32.610 -6.478 -99.200 -91.000 TRP6 5 1.020 5.726 -34.665 -7.524 -99.200 -91.000 PHE 8 1.000 -5.391 -27.126 -4.889 -99.200 -91.000 PHE 20 1.000 4.071 -7.711 2.512 -99.200 -91.000 PHE 22 1.000 -4.277 -2.069 -4.228 -99.200 -91.000 HIS 29 0.900 0.460 7.009 -3.213 -99.200 -91.000 PHE 30 1.000 -3.795 7.355 4.605 -99.200 -91.000 PHE 38 1.000 -1.249 17.655 9.074 -99.200 -91.000 TRP 40 1.040 0.551 20.482 -1.257 -99.200 -91.000 TRP6 40 1.020 0.370 22.534 -2.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrdA6 MET 1 HA -0.05 0.03 0.17 -0.75 4.52 3.92 1xrdA6 MET 1 HB2 0.11 -0.06 0.12 -0.04 2.15 2.27 1xrdA6 MET 1 HB3 0.24 0.06 0.06 -0.04 2.03 2.35 1xrdA6 MET 1 HG2 0.00 -0.00 0.05 -0.04 2.63 2.64 1xrdA6 MET 1 HG3 0.05 0.03 0.04 -0.04 2.56 2.63 1xrdA6 MET 1 HE3 0.03 0.01 0.01 -0.04 2.10 2.11 1xrdA6 TRP 2 H -0.37 0.20 0.09 -0.55 7.97 7.35 1xrdA6 TRP 2 HA -0.06 0.04 0.38 -0.75 4.62 4.23 1xrdA6 TRP 2 HB2 0.02 0.08 -0.18 -0.04 3.23 3.10 1xrdA6 TRP 2 HB3 -0.13 0.02 0.17 -0.04 3.23 3.25 1xrdA6 TRP 2 HD1 -0.06 -0.00 0.04 -0.04 7.22 7.16 1xrdA6 TRP 2 HE1 -0.02 0.02 0.02 -0.04 10.20 10.18 1xrdA6 TRP 2 HE3 0.14 -0.01 -0.16 -0.04 7.59 7.51 1xrdA6 TRP 2 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1xrdA6 TRP 2 HZ3 0.09 0.02 -0.02 -0.04 7.13 7.18 1xrdA6 TRP 2 HH2 0.04 0.02 -0.00 -0.04 7.19 7.20 1xrdA6 ARG 3 H -0.05 0.19 -0.05 -0.55 8.46 7.99 1xrdA6 ARG 3 HA -0.12 0.08 0.30 -0.75 4.34 3.84 1xrdA6 ARG 3 HB2 -0.09 0.22 0.04 -0.04 1.90 2.03 1xrdA6 ARG 3 HB3 -0.24 -0.28 0.31 -0.04 1.80 1.56 1xrdA6 ARG 3 HG2 -0.23 -0.00 -0.11 -0.04 1.67 1.29 1xrdA6 ARG 3 HG3 -0.48 0.09 -0.04 -0.04 1.67 1.19 1xrdA6 ARG 3 HD2 -2.33 0.06 0.04 -0.04 3.22 0.94 1xrdA6 ARG 3 HD3 -0.60 -0.05 0.11 -0.04 3.22 2.63 1xrdA6 ILE 4 H 0.10 0.22 -0.74 -0.55 8.25 7.28 1xrdA6 ILE 4 HA 0.17 0.13 0.32 -0.75 4.18 4.05 1xrdA6 ILE 4 HB 0.07 0.03 0.11 -0.04 1.89 2.06 1xrdA6 ILE 4 HG12 0.01 -0.18 -0.43 -0.04 1.49 0.85 1xrdA6 ILE 4 HG13 0.02 0.01 -0.07 -0.04 1.21 1.13 1xrdA6 ILE 4 HG23 0.08 0.01 0.14 -0.04 0.93 1.11 1xrdA6 ILE 4 HD13 0.03 0.04 -0.00 -0.04 0.88 0.91 1xrdA6 TRP 5 H 0.23 0.59 -0.42 -0.55 7.97 7.81 1xrdA6 TRP 5 HA 0.05 0.03 0.34 -0.75 4.62 4.29 1xrdA6 TRP 5 HB2 0.04 0.00 -0.36 -0.04 3.23 2.87 1xrdA6 TRP 5 HB3 0.02 0.04 0.22 -0.04 3.23 3.46 1xrdA6 TRP 5 HD1 0.00 0.00 -0.00 -0.04 7.22 7.18 1xrdA6 TRP 5 HE1 -0.02 -0.01 0.01 -0.04 10.20 10.14 1xrdA6 TRP 5 HE3 0.09 0.03 -0.08 -0.04 7.59 7.58 1xrdA6 TRP 5 HZ2 -0.05 -0.01 0.00 -0.04 7.44 7.34 1xrdA6 TRP 5 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 1xrdA6 TRP 5 HH2 -0.11 -0.01 -0.01 -0.04 7.19 7.02 1xrdA6 GLN 6 H 0.16 0.27 -0.69 -0.55 8.47 7.66 1xrdA6 GLN 6 HA 0.11 0.11 0.45 -0.75 4.36 4.27 1xrdA6 GLN 6 HB2 0.04 -0.12 0.06 -0.04 2.15 2.09 1xrdA6 GLN 6 HB3 0.06 -0.06 0.09 -0.04 2.02 2.07 1xrdA6 GLN 6 HG2 0.13 0.13 0.01 -0.04 2.40 2.63 1xrdA6 GLN 6 HG3 0.06 -0.00 0.07 -0.04 2.39 2.48 1xrdA6 GLN 6 HE21 0.05 -0.02 0.01 -0.04 6.97 6.96 1xrdA6 GLN 6 HE22 0.08 0.09 0.02 -0.04 7.69 7.84 1xrdA6 LEU 7 H -0.00 0.25 -0.14 -0.55 8.37 7.93 1xrdA6 LEU 7 HA -0.10 -0.06 0.31 -0.75 4.35 3.75 1xrdA6 LEU 7 HB2 -0.02 0.17 -0.50 -0.04 1.64 1.25 1xrdA6 LEU 7 HB3 0.11 0.01 0.21 -0.04 1.64 1.93 1xrdA6 LEU 7 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 1xrdA6 LEU 7 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.75 1xrdA6 LEU 7 HD23 0.22 -0.02 -0.05 -0.04 0.89 1.00 1xrdA6 PHE 8 H -0.35 0.09 0.10 -0.55 8.34 7.62 1xrdA6 PHE 8 HA 0.02 -0.04 0.31 -0.75 4.62 4.16 1xrdA6 PHE 8 HB2 0.01 0.28 -0.07 -0.04 3.15 3.33 1xrdA6 PHE 8 HB3 0.01 -0.06 0.20 -0.04 3.06 3.18 1xrdA6 PHE 8 HD2 0.01 0.03 -0.14 -0.04 7.28 7.14 1xrdA6 PHE 8 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1xrdA6 PHE 8 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1xrdA6 ASP 9 H 0.06 0.01 -0.89 -0.55 8.40 7.03 1xrdA6 ASP 9 HA 0.08 0.14 0.49 -0.75 4.63 4.57 1xrdA6 ASP 9 HB2 0.06 0.21 -0.03 -0.04 2.71 2.91 1xrdA6 ASP 9 HB3 0.05 -0.04 -0.02 -0.04 2.70 2.65 1xrdA6 PRO 10 HA 0.03 0.09 0.33 -0.51 4.44 4.38 1xrdA6 PRO 10 HB2 0.02 0.03 -0.07 -0.04 2.28 2.21 1xrdA6 PRO 10 HB3 0.02 0.08 0.06 -0.04 2.02 2.14 1xrdA6 PRO 10 HG2 0.01 0.07 0.02 -0.04 2.03 2.08 1xrdA6 PRO 10 HG3 0.03 0.11 0.05 -0.04 2.03 2.17 1xrdA6 PRO 10 HD2 0.01 -0.04 -0.02 -0.04 3.68 3.60 1xrdA6 PRO 10 HD3 0.04 0.16 0.08 -0.04 3.65 3.89 1xrdA6 ARG 11 H 0.07 0.07 -0.71 -0.55 8.46 7.34 1xrdA6 ARG 11 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1xrdA6 ARG 11 HB2 0.12 -0.04 0.04 -0.04 1.90 1.99 1xrdA6 ARG 11 HB3 0.14 0.15 0.13 -0.04 1.80 2.18 1xrdA6 ARG 11 HG2 0.07 0.03 -0.15 -0.04 1.67 1.58 1xrdA6 ARG 11 HG3 0.06 -0.01 -0.03 -0.04 1.67 1.65 1xrdA6 ARG 11 HD2 0.13 -0.02 0.00 -0.04 3.22 3.30 1xrdA6 ARG 11 HD3 0.19 0.01 0.03 -0.04 3.22 3.42 1xrdA6 GLN 12 H 0.08 0.38 0.05 -0.55 8.47 8.43 1xrdA6 GLN 12 HA 0.04 0.04 0.41 -0.75 4.36 4.09 1xrdA6 GLN 12 HB2 0.04 0.08 0.10 -0.04 2.15 2.34 1xrdA6 GLN 12 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 1xrdA6 GLN 12 HG2 0.04 -0.07 0.09 -0.04 2.40 2.42 1xrdA6 GLN 12 HG3 0.07 0.23 0.19 -0.04 2.39 2.85 1xrdA6 GLN 12 HE21 0.01 -0.03 0.03 -0.04 6.97 6.93 1xrdA6 GLN 12 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1xrdA6 ALA 13 H 0.04 0.57 -0.26 -0.55 8.40 8.21 1xrdA6 ALA 13 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1xrdA6 ALA 13 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1xrdA6 LEU 14 H 0.03 0.57 -0.19 -0.55 8.37 8.23 1xrdA6 LEU 14 HA 0.02 -0.02 0.49 -0.75 4.35 4.09 1xrdA6 LEU 14 HB2 0.03 0.22 0.29 -0.04 1.64 2.14 1xrdA6 LEU 14 HB3 0.02 -0.09 0.07 -0.04 1.64 1.59 1xrdA6 LEU 14 HG 0.02 -0.03 0.16 -0.04 1.64 1.75 1xrdA6 LEU 14 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 1xrdA6 LEU 14 HD23 0.02 -0.03 0.06 -0.04 0.89 0.89 1xrdA6 VAL 15 H 0.04 0.51 -0.26 -0.55 8.24 7.98 1xrdA6 VAL 15 HA 0.03 0.00 0.45 -0.75 4.13 3.86 1xrdA6 VAL 15 HB 0.04 0.14 0.10 -0.04 2.12 2.36 1xrdA6 VAL 15 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 1xrdA6 VAL 15 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 1xrdA6 GLY 16 H 0.04 0.36 -0.42 -0.55 8.43 7.86 1xrdA6 GLY 16 HA2 0.09 0.03 0.52 -0.51 4.01 4.15 1xrdA6 GLY 16 HA3 0.05 0.10 0.34 -0.51 4.01 3.99 1xrdA6 LEU 17 H 0.04 0.48 -0.04 -0.55 8.37 8.30 1xrdA6 LEU 17 HA 0.04 0.05 0.44 -0.75 4.35 4.13 1xrdA6 LEU 17 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 1xrdA6 LEU 17 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1xrdA6 LEU 17 HG 0.02 0.13 0.28 -0.04 1.64 2.03 1xrdA6 LEU 17 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1xrdA6 LEU 17 HD23 -0.01 -0.04 0.05 -0.04 0.89 0.85 1xrdA6 ALA 18 H 0.05 0.56 0.05 -0.55 8.40 8.52 1xrdA6 ALA 18 HA 0.07 0.01 0.40 -0.75 4.34 4.07 1xrdA6 ALA 18 HB3 0.02 0.06 0.10 -0.04 1.41 1.55 1xrdA6 THR 19 H 0.09 0.41 -0.29 -0.55 8.28 7.94 1xrdA6 THR 19 HA 0.12 0.00 0.47 -0.75 4.39 4.23 1xrdA6 THR 19 HB 0.10 0.11 0.24 -0.04 4.32 4.74 1xrdA6 THR 19 HG23 0.07 -0.04 -0.02 -0.04 1.22 1.19 1xrdA6 PHE 20 H 0.23 0.61 -0.07 -0.55 8.34 8.55 1xrdA6 PHE 20 HA 0.03 -0.03 0.43 -0.75 4.62 4.29 1xrdA6 PHE 20 HB2 0.03 0.02 0.21 -0.04 3.15 3.36 1xrdA6 PHE 20 HB3 0.03 0.09 0.20 -0.04 3.06 3.33 1xrdA6 PHE 20 HD2 0.02 0.02 -0.19 -0.04 7.28 7.09 1xrdA6 PHE 20 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1xrdA6 PHE 20 HZ 0.01 -0.01 0.01 -0.04 7.32 7.30 1xrdA6 LEU 21 H 0.24 0.58 -0.32 -0.55 8.37 8.33 1xrdA6 LEU 21 HA 0.22 0.01 0.49 -0.75 4.35 4.32 1xrdA6 LEU 21 HB2 0.15 -0.04 0.09 -0.04 1.64 1.79 1xrdA6 LEU 21 HB3 0.15 0.21 0.24 -0.04 1.64 2.19 1xrdA6 LEU 21 HG 0.13 -0.07 -0.25 -0.04 1.64 1.40 1xrdA6 LEU 21 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 1xrdA6 LEU 21 HD23 0.17 0.04 0.05 -0.04 0.89 1.10 1xrdA6 PHE 22 H 0.23 0.64 0.09 -0.55 8.34 8.74 1xrdA6 PHE 22 HA 0.00 -0.01 0.40 -0.75 4.62 4.26 1xrdA6 PHE 22 HB2 0.01 0.06 0.19 -0.04 3.15 3.37 1xrdA6 PHE 22 HB3 0.00 0.05 0.15 -0.04 3.06 3.23 1xrdA6 PHE 22 HD2 -0.00 0.00 -0.00 -0.04 7.28 7.23 1xrdA6 PHE 22 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 1xrdA6 PHE 22 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1xrdA6 VAL 23 H 0.07 0.66 -0.17 -0.55 8.24 8.25 1xrdA6 VAL 23 HA -0.17 0.02 0.45 -0.75 4.13 3.68 1xrdA6 VAL 23 HB -0.12 -0.06 0.03 -0.04 2.12 1.92 1xrdA6 VAL 23 HG13 0.03 -0.04 0.04 -0.04 0.97 0.96 1xrdA6 VAL 23 HG23 -0.21 0.00 0.07 -0.04 0.95 0.77 1xrdA6 LEU 24 H -0.18 0.56 -0.09 -0.55 8.37 8.11 1xrdA6 LEU 24 HA -0.18 -0.02 0.47 -0.75 4.35 3.87 1xrdA6 LEU 24 HB2 -0.39 -0.04 0.18 -0.04 1.64 1.34 1xrdA6 LEU 24 HB3 -0.11 0.32 0.34 -0.04 1.64 2.16 1xrdA6 LEU 24 HG -0.02 -0.11 -0.06 -0.04 1.64 1.40 1xrdA6 LEU 24 HD13 0.17 -0.01 0.02 -0.04 0.93 1.07 1xrdA6 LEU 24 HD23 0.05 0.01 -0.14 -0.04 0.89 0.76 1xrdA6 ALA 25 H -0.05 0.75 -0.08 -0.55 8.40 8.47 1xrdA6 ALA 25 HA 0.00 -0.03 0.43 -0.75 4.34 3.99 1xrdA6 ALA 25 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1xrdA6 LEU 26 H -0.21 0.49 -0.29 -0.55 8.37 7.82 1xrdA6 LEU 26 HA -0.08 -0.01 0.43 -0.75 4.35 3.94 1xrdA6 LEU 26 HB2 -0.26 0.18 0.24 -0.04 1.64 1.76 1xrdA6 LEU 26 HB3 -0.17 -0.06 0.02 -0.04 1.64 1.39 1xrdA6 LEU 26 HG -0.80 0.07 0.10 -0.04 1.64 0.97 1xrdA6 LEU 26 HD13 -0.70 -0.02 -0.06 -0.04 0.93 0.11 1xrdA6 LEU 26 HD23 -0.22 -0.03 0.03 -0.04 0.89 0.63 1xrdA6 LEU 27 H -0.09 0.52 -0.14 -0.55 8.37 8.11 1xrdA6 LEU 27 HA -0.05 0.03 0.44 -0.75 4.35 4.02 1xrdA6 LEU 27 HB2 -0.08 0.14 0.28 -0.04 1.64 1.94 1xrdA6 LEU 27 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 1xrdA6 LEU 27 HD13 -0.14 0.04 0.03 -0.04 0.93 0.82 1xrdA6 LEU 27 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 1xrdA6 LEU 27 HG -0.11 -0.04 0.04 -0.04 1.64 1.50 1xrdA6 ILE 28 H 0.00 0.65 0.07 -0.55 8.25 8.42 1xrdA6 ILE 28 HA 0.04 0.02 0.45 -0.75 4.18 3.94 1xrdA6 ILE 28 HB 0.04 -0.04 0.03 -0.04 1.89 1.89 1xrdA6 ILE 28 HG12 0.03 -0.02 0.02 -0.04 1.49 1.47 1xrdA6 ILE 28 HG13 0.03 0.12 0.29 -0.04 1.21 1.61 1xrdA6 ILE 28 HG23 0.02 -0.01 0.06 -0.04 0.93 0.96 1xrdA6 ILE 28 HD13 0.08 0.03 0.03 -0.04 0.88 0.98 1xrdA6 HIS 29 H 0.13 0.68 -0.04 -0.55 8.41 8.63 1xrdA6 HIS 29 HA 0.02 -0.04 0.43 -0.75 4.63 4.28 1xrdA6 HIS 29 HB2 -0.00 0.09 0.19 -0.04 3.26 3.50 1xrdA6 HIS 29 HB3 0.01 0.07 0.12 -0.04 3.20 3.35 1xrdA6 HIS 29 HD2 0.01 -0.01 0.05 -0.04 6.97 6.98 1xrdA6 HIS 29 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70 1xrdA6 PHE 30 H 0.21 0.49 -0.43 -0.55 8.34 8.06 1xrdA6 PHE 30 HA -0.04 -0.04 0.44 -0.75 4.62 4.23 1xrdA6 PHE 30 HB2 -0.02 0.11 0.19 -0.04 3.15 3.40 1xrdA6 PHE 30 HB3 -0.03 0.17 0.22 -0.04 3.06 3.38 1xrdA6 PHE 30 HD2 -0.02 0.03 -0.13 -0.04 7.28 7.12 1xrdA6 PHE 30 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.29 1xrdA6 PHE 30 HZ -0.02 -0.01 0.00 -0.04 7.32 7.26 1xrdA6 ILE 31 H 0.12 0.46 -0.23 -0.55 8.25 8.05 1xrdA6 ILE 31 HA 0.04 0.04 0.54 -0.75 4.18 4.04 1xrdA6 ILE 31 HB 0.07 0.13 0.21 -0.04 1.89 2.26 1xrdA6 ILE 31 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 1xrdA6 ILE 31 HG13 0.05 -0.02 0.09 -0.04 1.21 1.29 1xrdA6 ILE 31 HG23 0.01 0.02 -0.01 -0.04 0.93 0.90 1xrdA6 ILE 31 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87 1xrdA6 LEU 32 H -0.04 0.56 0.02 -0.55 8.37 8.36 1xrdA6 LEU 32 HA -0.04 0.04 0.48 -0.75 4.35 4.07 1xrdA6 LEU 32 HB2 -0.14 0.04 0.14 -0.04 1.64 1.63 1xrdA6 LEU 32 HB3 -0.04 -0.02 0.07 -0.04 1.64 1.61 1xrdA6 LEU 32 HG -0.02 0.34 0.10 -0.04 1.64 2.02 1xrdA6 LEU 32 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1xrdA6 LEU 32 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1xrdA6 LEU 33 H -0.26 0.73 0.06 -0.55 8.37 8.35 1xrdA6 LEU 33 HA -0.14 -0.01 0.41 -0.75 4.35 3.86 1xrdA6 LEU 33 HB2 -0.28 -0.05 0.11 -0.04 1.64 1.38 1xrdA6 LEU 33 HB3 -0.42 0.39 0.21 -0.04 1.64 1.79 1xrdA6 LEU 33 HG -0.19 -0.07 -0.28 -0.04 1.64 1.06 1xrdA6 LEU 33 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 1xrdA6 LEU 33 HD23 -0.47 -0.01 0.06 -0.04 0.89 0.43 1xrdA6 SER 34 H -0.29 0.44 -0.41 -0.55 8.46 7.65 1xrdA6 SER 34 HA -0.23 -0.01 0.44 -0.75 4.49 3.93 1xrdA6 SER 34 HB2 -0.25 -0.10 0.06 -0.04 3.95 3.61 1xrdA6 SER 34 HB3 -0.81 0.09 0.20 -0.04 3.93 3.37 1xrdA6 THR 35 H -0.08 0.66 -0.08 -0.55 8.28 8.23 1xrdA6 THR 35 HA 0.04 -0.02 0.46 -0.75 4.39 4.11 1xrdA6 THR 35 HB -0.00 0.07 0.17 -0.04 4.32 4.52 1xrdA6 THR 35 HG23 0.02 -0.04 0.04 -0.04 1.22 1.21 1xrdA6 GLU 36 H 0.01 0.67 -0.16 -0.55 8.60 8.59 1xrdA6 GLU 36 HA 0.10 0.01 0.42 -0.75 4.29 4.07 1xrdA6 GLU 36 HB2 0.05 0.18 0.13 -0.04 2.09 2.40 1xrdA6 GLU 36 HB3 0.13 0.02 0.09 -0.04 1.99 2.20 1xrdA6 GLU 36 HG2 0.15 -0.02 -0.01 -0.04 2.34 2.41 1xrdA6 GLU 36 HG3 0.37 -0.02 -0.04 -0.04 2.34 2.61 1xrdA6 ARG 37 H 0.08 0.71 0.00 -0.55 8.46 8.70 1xrdA6 ARG 37 HA 0.20 -0.01 0.45 -0.75 4.34 4.22 1xrdA6 ARG 37 HB2 -0.02 0.10 0.18 -0.04 1.90 2.12 1xrdA6 ARG 37 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 1xrdA6 ARG 37 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 1xrdA6 ARG 37 HG3 -0.06 -0.05 0.11 -0.04 1.67 1.63 1xrdA6 ARG 37 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 1xrdA6 ARG 37 HD3 -0.07 -0.02 0.02 -0.04 3.22 3.10 1xrdA6 PHE 38 H 0.21 0.57 -0.30 -0.55 8.34 8.27 1xrdA6 PHE 38 HA 0.03 0.02 0.42 -0.75 4.62 4.33 1xrdA6 PHE 38 HB2 -0.01 0.19 0.16 -0.04 3.15 3.44 1xrdA6 PHE 38 HB3 0.00 0.02 0.25 -0.04 3.06 3.29 1xrdA6 PHE 38 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.24 1xrdA6 PHE 38 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 1xrdA6 PHE 38 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1xrdA6 ASN 39 H 0.21 0.66 0.08 -0.55 8.53 8.93 1xrdA6 ASN 39 HA -0.10 -0.00 0.40 -0.75 4.76 4.30 1xrdA6 ASN 39 HB2 0.01 0.19 0.17 -0.04 2.88 3.20 1xrdA6 ASN 39 HB3 -0.08 -0.08 0.12 -0.04 2.79 2.71 1xrdA6 ASN 39 HD21 0.20 0.42 0.23 -0.04 7.03 7.83 1xrdA6 ASN 39 HD22 0.18 -0.06 0.06 -0.04 7.74 7.88 1xrdA6 TRP 40 H 0.20 0.24 -0.99 -0.55 7.97 6.87 1xrdA6 TRP 40 HA -0.04 -0.02 0.46 -0.75 4.62 4.27 1xrdA6 TRP 40 HB2 -0.03 0.14 0.32 -0.04 3.23 3.62 1xrdA6 TRP 40 HB3 -0.03 -0.04 0.15 -0.04 3.23 3.27 1xrdA6 TRP 40 HD1 -0.02 0.02 -0.32 -0.04 7.22 6.86 1xrdA6 TRP 40 HE1 -0.01 -0.04 -0.06 -0.04 10.20 10.05 1xrdA6 TRP 40 HE3 -0.03 -0.06 -0.15 -0.04 7.59 7.31 1xrdA6 TRP 40 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.33 1xrdA6 TRP 40 HZ3 -0.02 0.05 0.01 -0.04 7.13 7.13 1xrdA6 TRP 40 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 1xrdA6 LEU 41 H 0.22 0.59 0.19 -0.55 8.37 8.81 1xrdA6 LEU 41 HA 0.12 0.01 0.38 -0.75 4.35 4.11 1xrdA6 LEU 41 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1xrdA6 LEU 41 HB3 0.04 -0.04 0.16 -0.04 1.64 1.76 1xrdA6 LEU 41 HG -0.03 0.22 0.18 -0.04 1.64 1.97 1xrdA6 LEU 41 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.60 1xrdA6 LEU 41 HD23 0.02 -0.04 0.01 -0.04 0.89 0.83 1xrdA6 GLU 42 H -0.06 0.24 -0.76 -0.55 8.60 7.47 1xrdA6 GLU 42 HA -0.21 0.02 0.42 -0.75 4.29 3.77 1xrdA6 GLU 42 HB2 -0.23 -0.12 0.25 -0.04 2.09 1.95 1xrdA6 GLU 42 HB3 -0.21 -0.06 -0.04 -0.04 1.99 1.64 1xrdA6 GLU 42 HG2 -0.95 0.08 -0.03 -0.04 2.34 1.40 1xrdA6 GLU 42 HG3 -1.09 -0.13 -0.26 -0.04 2.34 0.81 1xrdA6 GLY 43 H -0.08 0.29 0.06 -0.55 8.43 8.15 1xrdA6 GLY 43 HA2 -0.04 0.10 0.49 -0.51 4.01 4.05 1xrdA6 GLY 43 HA3 -0.07 0.02 0.33 -0.51 4.01 3.78 1xrdA6 ALA 44 H -0.14 0.60 0.46 -0.55 8.40 8.78 1xrdA6 ALA 44 HA -0.22 0.03 0.50 -0.75 4.34 3.90 1xrdA6 ALA 44 HB3 -0.49 0.00 0.07 -0.04 1.41 0.95 1xrdA6 SER 45 H -0.02 0.45 -0.16 -0.55 8.46 8.18 1xrdA6 SER 45 HA 0.19 0.06 0.44 -0.75 4.49 4.43 1xrdA6 SER 45 HB2 0.47 0.13 -0.16 -0.04 3.95 4.35 1xrdA6 SER 45 HB3 0.19 0.01 -0.11 -0.04 3.93 3.98 1xrdA6 THR 46 H 0.00 0.09 -0.27 -0.55 8.28 7.56 1xrdA6 THR 46 HA 0.02 0.10 0.63 -0.75 4.39 4.38 1xrdA6 THR 46 HB 0.00 -0.02 0.02 -0.04 4.32 4.28 1xrdA6 THR 46 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1xrdA6 LYS 47 H -0.06 0.43 -0.03 -0.55 8.42 8.20 1xrdA6 LYS 47 HA -0.08 -0.05 0.37 -0.75 4.32 3.81 1xrdA6 LYS 47 HB2 -0.05 -0.01 -0.41 -0.04 1.87 1.36 1xrdA6 LYS 47 HB3 -0.03 0.08 0.41 -0.04 1.79 2.21 1xrdA6 LYS 47 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.42 1xrdA6 LYS 47 HG3 -0.08 -0.05 0.02 -0.04 1.46 1.31 1xrdA6 LYS 47 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 1xrdA6 LYS 47 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.61 1xrdA6 LYS 47 HE2 -0.06 0.00 -0.00 -0.04 2.99 2.89 1xrdA6 LYS 47 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.85 1xrdA6 PRO 48 HA -0.03 0.09 0.38 -0.51 4.44 4.37 1xrdA6 PRO 48 HB2 -0.03 -0.11 0.13 -0.04 2.28 2.23 1xrdA6 PRO 48 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 1xrdA6 PRO 48 HG2 -0.05 0.00 -0.07 -0.04 2.03 1.88 1xrdA6 PRO 48 HG3 -0.05 -0.00 0.01 -0.04 2.03 1.94 1xrdA6 PRO 48 HD2 -0.08 0.06 0.11 -0.04 3.68 3.73 1xrdA6 PRO 48 HD3 -0.06 0.28 0.11 -0.04 3.65 3.93 1xrdA6 VAL 49 H -0.02 0.01 0.11 -0.55 8.24 7.79 1xrdA6 VAL 49 HA -0.02 -0.05 0.34 -0.75 4.13 3.65 1xrdA6 VAL 49 HB -0.03 -0.03 -0.36 -0.04 2.12 1.66 1xrdA6 VAL 49 HG13 -0.02 0.06 -0.19 -0.04 0.97 0.78 1xrdA6 VAL 49 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.87 1xrdA6 GLN 50 H -0.01 -0.02 0.07 -0.55 8.47 7.96 1xrdA6 GLN 50 HA -0.01 0.21 0.50 -0.75 4.36 4.30 1xrdA6 GLN 50 HB2 -0.01 -0.12 -0.12 -0.04 2.15 1.86 1xrdA6 GLN 50 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 1xrdA6 GLN 50 HG2 -0.01 -0.07 0.00 -0.04 2.40 2.28 1xrdA6 GLN 50 HG3 -0.01 0.25 0.24 -0.04 2.39 2.83 1xrdA6 GLN 50 HE21 -0.01 -0.05 -0.11 -0.04 6.97 6.76 1xrdA6 GLN 50 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.51 1xrdA6 THR 51 H -0.01 0.03 0.12 -0.55 8.28 7.87 1xrdA6 THR 51 HA -0.01 0.12 0.60 -0.75 4.39 4.35 1xrdA6 THR 51 HB -0.01 -0.03 0.25 -0.04 4.32 4.49 1xrdA6 THR 51 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.21 1xrdA6 SER 52 H -0.01 0.33 0.13 -0.55 8.46 8.36 1xrdA6 SER 52 HA -0.01 0.16 0.47 -0.75 4.49 4.35 1xrdA6 SER 52 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.94 1xrdA6 SER 52 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.85