============================================================================= 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 0.152 -32.836 3.809 -99.200 -91.000 TRP6 2 1.020 1.225 -34.850 3.209 -99.200 -91.000 TRP 5 1.040 -7.900 -31.227 3.585 -99.200 -91.000 TRP6 5 1.020 -9.025 -30.860 5.625 -99.200 -91.000 PHE 8 1.000 2.033 -22.495 2.645 -99.200 -91.000 PHE 20 1.000 6.388 -7.881 1.376 -99.200 -91.000 PHE 22 1.000 -3.462 -2.859 -2.848 -99.200 -91.000 HIS 29 0.900 3.103 4.316 -3.571 -99.200 -91.000 PHE 30 1.000 -3.251 6.624 4.284 -99.200 -91.000 PHE 38 1.000 -2.808 14.638 7.829 -99.200 -91.000 TRP 40 1.040 -0.765 21.154 -1.157 -99.200 -91.000 TRP6 40 1.020 -0.803 19.402 -2.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xrdA4 MET 1 HA 0.11 0.01 0.12 -0.75 4.52 4.01 1xrdA4 MET 1 HB2 0.07 0.06 0.05 -0.04 2.15 2.29 1xrdA4 MET 1 HB3 0.06 0.00 0.03 -0.04 2.03 2.08 1xrdA4 MET 1 HG2 -0.16 -0.12 0.10 -0.04 2.63 2.40 1xrdA4 MET 1 HG3 -0.01 0.05 0.05 -0.04 2.56 2.61 1xrdA4 MET 1 HE3 -0.42 -0.00 0.03 -0.04 2.10 1.67 1xrdA4 TRP 2 H -0.10 0.19 0.06 -0.55 7.97 7.57 1xrdA4 TRP 2 HA -0.04 0.08 0.39 -0.75 4.62 4.30 1xrdA4 TRP 2 HB2 0.02 0.08 -0.29 -0.04 3.23 3.00 1xrdA4 TRP 2 HB3 0.04 0.03 0.07 -0.04 3.23 3.33 1xrdA4 TRP 2 HD1 -0.06 -0.00 -0.00 -0.04 7.22 7.12 1xrdA4 TRP 2 HE1 -0.07 0.02 0.00 -0.04 10.20 10.11 1xrdA4 TRP 2 HE3 0.00 0.01 -0.09 -0.04 7.59 7.47 1xrdA4 TRP 2 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.38 1xrdA4 TRP 2 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.09 1xrdA4 TRP 2 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.14 1xrdA4 ARG 3 H 0.34 0.46 0.51 -0.55 8.46 9.22 1xrdA4 ARG 3 HA 0.25 -0.03 0.43 -0.75 4.34 4.24 1xrdA4 ARG 3 HB2 0.18 -0.13 0.01 -0.04 1.90 1.92 1xrdA4 ARG 3 HB3 0.21 0.03 0.11 -0.04 1.80 2.11 1xrdA4 ARG 3 HG2 0.18 0.23 0.10 -0.04 1.67 2.13 1xrdA4 ARG 3 HG3 0.12 -0.03 -0.01 -0.04 1.67 1.71 1xrdA4 ARG 3 HD2 0.12 -0.07 0.07 -0.04 3.22 3.30 1xrdA4 ARG 3 HD3 0.21 0.15 0.12 -0.04 3.22 3.66 1xrdA4 ILE 4 H 0.23 0.28 -0.98 -0.55 8.25 7.23 1xrdA4 ILE 4 HA 0.12 0.08 0.42 -0.75 4.18 4.05 1xrdA4 ILE 4 HB 0.09 0.02 0.03 -0.04 1.89 1.99 1xrdA4 ILE 4 HG12 0.21 -0.23 -0.32 -0.04 1.49 1.11 1xrdA4 ILE 4 HG13 0.30 0.08 -0.39 -0.04 1.21 1.17 1xrdA4 ILE 4 HG23 0.11 0.05 0.01 -0.04 0.93 1.06 1xrdA4 ILE 4 HD13 0.11 0.03 -0.05 -0.04 0.88 0.93 1xrdA4 TRP 5 H 0.40 0.34 -0.48 -0.55 7.97 7.67 1xrdA4 TRP 5 HA 0.01 0.08 0.36 -0.75 4.62 4.32 1xrdA4 TRP 5 HB2 0.05 0.23 0.07 -0.04 3.23 3.54 1xrdA4 TRP 5 HB3 0.03 0.04 -0.06 -0.04 3.23 3.20 1xrdA4 TRP 5 HD1 -0.03 -0.10 -0.09 -0.04 7.22 6.96 1xrdA4 TRP 5 HE1 -0.06 -0.01 -0.01 -0.04 10.20 10.08 1xrdA4 TRP 5 HE3 0.01 0.04 0.00 -0.04 7.59 7.60 1xrdA4 TRP 5 HZ2 -0.04 -0.01 0.00 -0.04 7.44 7.36 1xrdA4 TRP 5 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.10 1xrdA4 TRP 5 HH2 -0.02 -0.00 0.01 -0.04 7.19 7.14 1xrdA4 GLN 6 H 0.20 0.15 -0.82 -0.55 8.47 7.45 1xrdA4 GLN 6 HA 0.08 -0.09 0.32 -0.75 4.36 3.92 1xrdA4 GLN 6 HB2 0.02 0.09 -0.30 -0.04 2.15 1.92 1xrdA4 GLN 6 HB3 0.05 0.06 0.46 -0.04 2.02 2.55 1xrdA4 GLN 6 HG2 0.01 -0.01 -0.01 -0.04 2.40 2.35 1xrdA4 GLN 6 HG3 0.03 -0.12 0.02 -0.04 2.39 2.27 1xrdA4 GLN 6 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 1xrdA4 GLN 6 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 1xrdA4 LEU 7 H 0.09 -0.06 0.19 -0.55 8.37 8.05 1xrdA4 LEU 7 HA -0.07 0.21 0.63 -0.75 4.35 4.36 1xrdA4 LEU 7 HB2 -0.10 0.02 -0.06 -0.04 1.64 1.47 1xrdA4 LEU 7 HB3 0.05 0.17 -0.07 -0.04 1.64 1.74 1xrdA4 LEU 7 HG 0.19 -0.25 0.06 -0.04 1.64 1.60 1xrdA4 LEU 7 HD13 0.25 0.02 -0.16 -0.04 0.93 0.99 1xrdA4 LEU 7 HD23 0.24 0.05 -0.34 -0.04 0.89 0.80 1xrdA4 PHE 8 H 0.16 0.05 0.20 -0.55 8.34 8.20 1xrdA4 PHE 8 HA 0.04 0.26 0.83 -0.75 4.62 4.99 1xrdA4 PHE 8 HB2 0.04 -0.05 0.06 -0.04 3.15 3.16 1xrdA4 PHE 8 HB3 0.02 0.02 0.22 -0.04 3.06 3.29 1xrdA4 PHE 8 HD2 0.02 -0.04 -0.02 -0.04 7.28 7.20 1xrdA4 PHE 8 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1xrdA4 PHE 8 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1xrdA4 ASP 9 H 0.10 -0.01 0.02 -0.55 8.40 7.96 1xrdA4 ASP 9 HA 0.10 0.22 0.54 -0.75 4.63 4.73 1xrdA4 ASP 9 HB2 0.06 0.01 0.14 -0.04 2.71 2.88 1xrdA4 ASP 9 HB3 0.08 0.17 0.17 -0.04 2.70 3.08 1xrdA4 PRO 10 HA 0.05 0.12 0.38 -0.51 4.44 4.48 1xrdA4 PRO 10 HB2 0.03 -0.00 0.09 -0.04 2.28 2.36 1xrdA4 PRO 10 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 1xrdA4 PRO 10 HG2 0.03 0.08 0.11 -0.04 2.03 2.22 1xrdA4 PRO 10 HG3 0.04 0.10 0.13 -0.04 2.03 2.25 1xrdA4 PRO 10 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 1xrdA4 PRO 10 HD3 0.06 0.20 0.25 -0.04 3.65 4.13 1xrdA4 ARG 11 H 0.03 0.15 -0.17 -0.55 8.46 7.92 1xrdA4 ARG 11 HA 0.02 0.09 0.38 -0.75 4.34 4.07 1xrdA4 ARG 11 HB2 0.01 0.07 -0.03 -0.04 1.90 1.91 1xrdA4 ARG 11 HB3 0.01 0.06 0.08 -0.04 1.80 1.91 1xrdA4 ARG 11 HG2 0.02 0.10 0.01 -0.04 1.67 1.76 1xrdA4 ARG 11 HG3 0.03 -0.22 -0.04 -0.04 1.67 1.40 1xrdA4 ARG 11 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1xrdA4 ARG 11 HD3 0.01 0.08 -0.24 -0.04 3.22 3.03 1xrdA4 GLN 12 H 0.03 0.08 -0.28 -0.55 8.47 7.76 1xrdA4 GLN 12 HA 0.01 0.06 0.34 -0.75 4.36 4.02 1xrdA4 GLN 12 HB2 0.00 -0.08 -0.02 -0.04 2.15 2.01 1xrdA4 GLN 12 HB3 0.04 0.09 -0.08 -0.04 2.02 2.02 1xrdA4 GLN 12 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.31 1xrdA4 GLN 12 HG3 -0.09 0.15 -0.06 -0.04 2.39 2.34 1xrdA4 GLN 12 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.88 1xrdA4 GLN 12 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1xrdA4 ALA 13 H 0.07 0.45 -0.32 -0.55 8.40 8.05 1xrdA4 ALA 13 HA 0.09 0.05 0.42 -0.75 4.34 4.14 1xrdA4 ALA 13 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 1xrdA4 LEU 14 H 0.04 0.61 -0.09 -0.55 8.37 8.38 1xrdA4 LEU 14 HA 0.03 0.02 0.49 -0.75 4.35 4.13 1xrdA4 LEU 14 HB2 0.02 0.13 0.22 -0.04 1.64 1.96 1xrdA4 LEU 14 HB3 0.01 -0.03 0.01 -0.04 1.64 1.60 1xrdA4 LEU 14 HG 0.02 0.02 0.04 -0.04 1.64 1.68 1xrdA4 LEU 14 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xrdA4 LEU 14 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 1xrdA4 VAL 15 H 0.02 0.58 -0.09 -0.55 8.24 8.21 1xrdA4 VAL 15 HA 0.01 0.02 0.43 -0.75 4.13 3.83 1xrdA4 VAL 15 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1xrdA4 VAL 15 HG13 -0.00 0.02 0.01 -0.04 0.97 0.96 1xrdA4 VAL 15 HG23 0.02 0.04 0.06 -0.04 0.95 1.02 1xrdA4 GLY 16 H 0.04 0.26 -0.59 -0.55 8.43 7.60 1xrdA4 GLY 16 HA2 0.07 0.06 0.51 -0.51 4.01 4.14 1xrdA4 GLY 16 HA3 0.07 0.09 0.33 -0.51 4.01 4.00 1xrdA4 LEU 17 H 0.05 0.56 0.04 -0.55 8.37 8.48 1xrdA4 LEU 17 HA 0.05 0.05 0.48 -0.75 4.35 4.18 1xrdA4 LEU 17 HB2 0.04 0.01 0.15 -0.04 1.64 1.80 1xrdA4 LEU 17 HB3 0.02 -0.02 0.09 -0.04 1.64 1.68 1xrdA4 LEU 17 HG 0.03 0.25 0.26 -0.04 1.64 2.14 1xrdA4 LEU 17 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1xrdA4 LEU 17 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 1xrdA4 ALA 18 H 0.06 0.56 0.02 -0.55 8.40 8.49 1xrdA4 ALA 18 HA 0.09 -0.01 0.38 -0.75 4.34 4.05 1xrdA4 ALA 18 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1xrdA4 THR 19 H 0.09 0.32 -0.61 -0.55 8.28 7.54 1xrdA4 THR 19 HA 0.16 -0.01 0.47 -0.75 4.39 4.25 1xrdA4 THR 19 HB 0.10 0.16 0.27 -0.04 4.32 4.81 1xrdA4 THR 19 HG23 0.08 -0.03 -0.07 -0.04 1.22 1.16 1xrdA4 PHE 20 H 0.24 0.53 -0.11 -0.55 8.34 8.44 1xrdA4 PHE 20 HA 0.04 0.01 0.45 -0.75 4.62 4.36 1xrdA4 PHE 20 HB2 0.03 0.07 0.19 -0.04 3.15 3.40 1xrdA4 PHE 20 HB3 0.04 0.08 0.25 -0.04 3.06 3.39 1xrdA4 PHE 20 HD2 0.02 0.02 -0.19 -0.04 7.28 7.09 1xrdA4 PHE 20 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 1xrdA4 PHE 20 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1xrdA4 LEU 21 H 0.30 0.62 -0.01 -0.55 8.37 8.73 1xrdA4 LEU 21 HA 0.21 0.03 0.47 -0.75 4.35 4.31 1xrdA4 LEU 21 HB2 0.14 -0.03 0.02 -0.04 1.64 1.73 1xrdA4 LEU 21 HB3 0.18 0.00 0.09 -0.04 1.64 1.88 1xrdA4 LEU 21 HG 0.18 0.11 0.21 -0.04 1.64 2.10 1xrdA4 LEU 21 HD13 0.17 0.02 -0.06 -0.04 0.93 1.03 1xrdA4 LEU 21 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.82 1xrdA4 PHE 22 H 0.25 0.60 -0.09 -0.55 8.34 8.55 1xrdA4 PHE 22 HA 0.04 -0.03 0.41 -0.75 4.62 4.28 1xrdA4 PHE 22 HB2 0.04 0.06 0.18 -0.04 3.15 3.38 1xrdA4 PHE 22 HB3 0.02 0.04 0.21 -0.04 3.06 3.30 1xrdA4 PHE 22 HD2 0.02 0.01 -0.02 -0.04 7.28 7.26 1xrdA4 PHE 22 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.34 1xrdA4 PHE 22 HZ 0.03 0.00 -0.01 -0.04 7.32 7.30 1xrdA4 VAL 23 H 0.09 0.71 -0.14 -0.55 8.24 8.35 1xrdA4 VAL 23 HA -0.20 0.01 0.45 -0.75 4.13 3.63 1xrdA4 VAL 23 HB -0.11 -0.07 0.04 -0.04 2.12 1.95 1xrdA4 VAL 23 HG13 0.07 -0.04 0.08 -0.04 0.97 1.04 1xrdA4 VAL 23 HG23 -0.18 0.03 0.15 -0.04 0.95 0.91 1xrdA4 LEU 24 H -0.18 0.59 -0.05 -0.55 8.37 8.18 1xrdA4 LEU 24 HA -0.19 -0.00 0.44 -0.75 4.35 3.84 1xrdA4 LEU 24 HB2 -0.32 -0.03 0.15 -0.04 1.64 1.40 1xrdA4 LEU 24 HB3 -0.17 0.23 0.27 -0.04 1.64 1.93 1xrdA4 LEU 24 HG -0.11 -0.08 -0.09 -0.04 1.64 1.31 1xrdA4 LEU 24 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1xrdA4 LEU 24 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 1xrdA4 ALA 25 H -0.12 0.70 -0.14 -0.55 8.40 8.30 1xrdA4 ALA 25 HA -0.37 -0.01 0.45 -0.75 4.34 3.66 1xrdA4 ALA 25 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1xrdA4 LEU 26 H -0.27 0.69 0.02 -0.55 8.37 8.26 1xrdA4 LEU 26 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 1xrdA4 LEU 26 HB2 -0.17 -0.06 0.11 -0.04 1.64 1.47 1xrdA4 LEU 26 HB3 -0.56 0.07 0.17 -0.04 1.64 1.28 1xrdA4 LEU 26 HG -0.27 0.24 0.16 -0.04 1.64 1.72 1xrdA4 LEU 26 HD13 -0.16 -0.04 -0.18 -0.04 0.93 0.51 1xrdA4 LEU 26 HD23 -0.65 0.01 -0.08 -0.04 0.89 0.12 1xrdA4 LEU 27 H -0.17 0.48 -0.46 -0.55 8.37 7.67 1xrdA4 LEU 27 HA -0.08 0.01 0.45 -0.75 4.35 3.97 1xrdA4 LEU 27 HB2 -0.14 0.16 0.31 -0.04 1.64 1.92 1xrdA4 LEU 27 HB3 -0.09 -0.07 0.03 -0.04 1.64 1.47 1xrdA4 LEU 27 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.71 1xrdA4 LEU 27 HD23 -0.14 -0.05 -0.18 -0.04 0.89 0.48 1xrdA4 LEU 27 HG -0.11 -0.07 0.02 -0.04 1.64 1.44 1xrdA4 ILE 28 H -0.15 0.66 0.10 -0.55 8.25 8.31 1xrdA4 ILE 28 HA -0.02 0.01 0.47 -0.75 4.18 3.89 1xrdA4 ILE 28 HB -0.25 0.07 0.18 -0.04 1.89 1.84 1xrdA4 ILE 28 HG12 -0.06 -0.05 0.08 -0.04 1.49 1.41 1xrdA4 ILE 28 HG13 -0.10 0.00 0.18 -0.04 1.21 1.25 1xrdA4 ILE 28 HG23 -0.02 -0.02 0.01 -0.04 0.93 0.85 1xrdA4 ILE 28 HD13 -0.12 0.01 0.01 -0.04 0.88 0.74 1xrdA4 HIS 29 H -0.22 0.68 -0.05 -0.55 8.41 8.27 1xrdA4 HIS 29 HA 0.01 -0.02 0.43 -0.75 4.63 4.30 1xrdA4 HIS 29 HB2 0.00 0.06 0.13 -0.04 3.26 3.42 1xrdA4 HIS 29 HB3 0.01 -0.06 0.02 -0.04 3.20 3.13 1xrdA4 HIS 29 HD2 0.00 -0.05 -0.00 -0.04 6.97 6.87 1xrdA4 HIS 29 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.67 1xrdA4 PHE 30 H 0.20 0.58 -0.29 -0.55 8.34 8.27 1xrdA4 PHE 30 HA 0.03 -0.03 0.44 -0.75 4.62 4.31 1xrdA4 PHE 30 HB2 -0.02 0.06 0.20 -0.04 3.15 3.35 1xrdA4 PHE 30 HB3 -0.02 0.13 0.23 -0.04 3.06 3.36 1xrdA4 PHE 30 HD2 0.01 0.02 -0.19 -0.04 7.28 7.07 1xrdA4 PHE 30 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.34 1xrdA4 PHE 30 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 1xrdA4 ILE 31 H 0.19 0.51 -0.18 -0.55 8.25 8.22 1xrdA4 ILE 31 HA 0.20 0.04 0.53 -0.75 4.18 4.20 1xrdA4 ILE 31 HB 0.11 0.18 0.19 -0.04 1.89 2.32 1xrdA4 ILE 31 HG12 0.14 -0.00 0.06 -0.04 1.49 1.65 1xrdA4 ILE 31 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 1xrdA4 ILE 31 HG23 0.04 0.03 -0.00 -0.04 0.93 0.96 1xrdA4 ILE 31 HD13 0.07 -0.02 0.01 -0.04 0.88 0.90 1xrdA4 LEU 32 H 0.06 0.66 0.03 -0.55 8.37 8.57 1xrdA4 LEU 32 HA 0.01 0.03 0.48 -0.75 4.35 4.12 1xrdA4 LEU 32 HB2 0.00 -0.04 0.04 -0.04 1.64 1.60 1xrdA4 LEU 32 HB3 0.03 0.00 0.13 -0.04 1.64 1.76 1xrdA4 LEU 32 HG 0.08 0.15 0.36 -0.04 1.64 2.19 1xrdA4 LEU 32 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1xrdA4 LEU 32 HD23 0.12 -0.03 -0.20 -0.04 0.89 0.74 1xrdA4 LEU 33 H 0.00 0.70 0.01 -0.55 8.37 8.54 1xrdA4 LEU 33 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 1xrdA4 LEU 33 HB2 -0.03 -0.07 0.11 -0.04 1.64 1.61 1xrdA4 LEU 33 HB3 -0.03 0.47 0.23 -0.04 1.64 2.27 1xrdA4 LEU 33 HG -0.13 -0.07 -0.28 -0.04 1.64 1.11 1xrdA4 LEU 33 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.78 1xrdA4 LEU 33 HD23 -0.37 -0.01 0.06 -0.04 0.89 0.53 1xrdA4 SER 34 H -0.14 0.42 -0.43 -0.55 8.46 7.77 1xrdA4 SER 34 HA -0.27 -0.02 0.43 -0.75 4.49 3.87 1xrdA4 SER 34 HB2 -0.57 0.06 0.20 -0.04 3.95 3.59 1xrdA4 SER 34 HB3 -0.00 0.09 0.29 -0.04 3.93 4.27 1xrdA4 THR 35 H 0.06 0.68 -0.07 -0.55 8.28 8.40 1xrdA4 THR 35 HA 0.24 -0.01 0.45 -0.75 4.39 4.31 1xrdA4 THR 35 HB 0.01 0.08 0.19 -0.04 4.32 4.57 1xrdA4 THR 35 HG23 0.00 -0.03 0.00 -0.04 1.22 1.16 1xrdA4 GLU 36 H -0.03 0.65 -0.14 -0.55 8.60 8.53 1xrdA4 GLU 36 HA -0.19 0.00 0.43 -0.75 4.29 3.78 1xrdA4 GLU 36 HB2 -0.14 0.15 0.15 -0.04 2.09 2.20 1xrdA4 GLU 36 HB3 -0.18 0.04 0.08 -0.04 1.99 1.89 1xrdA4 GLU 36 HG2 -0.74 -0.04 0.02 -0.04 2.34 1.54 1xrdA4 GLU 36 HG3 -0.31 -0.02 0.03 -0.04 2.34 2.00 1xrdA4 ARG 37 H 0.00 0.72 -0.04 -0.55 8.46 8.59 1xrdA4 ARG 37 HA 0.51 -0.02 0.45 -0.75 4.34 4.54 1xrdA4 ARG 37 HB2 0.02 0.20 0.19 -0.04 1.90 2.26 1xrdA4 ARG 37 HB3 -0.15 0.05 0.04 -0.04 1.80 1.70 1xrdA4 ARG 37 HG2 0.11 -0.08 0.12 -0.04 1.67 1.79 1xrdA4 ARG 37 HG3 0.13 -0.01 0.05 -0.04 1.67 1.80 1xrdA4 ARG 37 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1xrdA4 ARG 37 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1xrdA4 PHE 38 H 0.10 0.54 -0.34 -0.55 8.34 8.09 1xrdA4 PHE 38 HA 0.04 0.02 0.43 -0.75 4.62 4.36 1xrdA4 PHE 38 HB2 -0.01 0.15 0.30 -0.04 3.15 3.55 1xrdA4 PHE 38 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 1xrdA4 PHE 38 HD2 0.00 -0.01 -0.19 -0.04 7.28 7.03 1xrdA4 PHE 38 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1xrdA4 PHE 38 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 1xrdA4 ASN 39 H 0.17 0.66 0.09 -0.55 8.53 8.90 1xrdA4 ASN 39 HA 0.10 0.02 0.39 -0.75 4.76 4.51 1xrdA4 ASN 39 HB2 -0.01 0.18 0.18 -0.04 2.88 3.18 1xrdA4 ASN 39 HB3 -0.00 -0.06 0.06 -0.04 2.79 2.75 1xrdA4 ASN 39 HD21 0.06 0.07 0.13 -0.04 7.03 7.25 1xrdA4 ASN 39 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.70 1xrdA4 TRP 40 H 0.23 0.31 -0.85 -0.55 7.97 7.11 1xrdA4 TRP 40 HA 0.01 -0.06 0.51 -0.75 4.62 4.32 1xrdA4 TRP 40 HB2 -0.01 0.23 0.27 -0.04 3.23 3.68 1xrdA4 TRP 40 HB3 -0.02 0.01 0.15 -0.04 3.23 3.34 1xrdA4 TRP 40 HD1 -0.00 -0.16 -0.05 -0.04 7.22 6.97 1xrdA4 TRP 40 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.11 1xrdA4 TRP 40 HE3 -0.04 -0.01 -0.08 -0.04 7.59 7.41 1xrdA4 TRP 40 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.36 1xrdA4 TRP 40 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 7.00 1xrdA4 TRP 40 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 1xrdA4 LEU 41 H 0.23 0.66 0.15 -0.55 8.37 8.87 1xrdA4 LEU 41 HA 0.05 0.01 0.33 -0.75 4.35 3.98 1xrdA4 LEU 41 HB2 0.07 0.08 0.07 -0.04 1.64 1.81 1xrdA4 LEU 41 HB3 0.02 -0.03 0.10 -0.04 1.64 1.69 1xrdA4 LEU 41 HG 0.04 -0.02 0.16 -0.04 1.64 1.78 1xrdA4 LEU 41 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 1xrdA4 LEU 41 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1xrdA4 GLU 42 H 0.17 0.18 -0.88 -0.55 8.60 7.52 1xrdA4 GLU 42 HA 0.10 0.01 0.39 -0.75 4.29 4.04 1xrdA4 GLU 42 HB2 0.14 0.14 -0.07 -0.04 2.09 2.26 1xrdA4 GLU 42 HB3 0.10 0.03 0.20 -0.04 1.99 2.28 1xrdA4 GLU 42 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.25 1xrdA4 GLU 42 HG3 0.05 0.01 -0.22 -0.04 2.34 2.15 1xrdA4 GLY 43 H 0.11 0.31 0.00 -0.55 8.43 8.30 1xrdA4 GLY 43 HA2 0.05 0.11 0.44 -0.51 4.01 4.11 1xrdA4 GLY 43 HA3 0.05 0.03 0.28 -0.51 4.01 3.86 1xrdA4 ALA 44 H 0.12 0.39 0.33 -0.55 8.40 8.69 1xrdA4 ALA 44 HA 0.10 0.14 0.34 -0.75 4.34 4.16 1xrdA4 ALA 44 HB3 0.16 0.01 0.09 -0.04 1.41 1.63 1xrdA4 SER 45 H 0.29 0.65 0.20 -0.55 8.46 9.05 1xrdA4 SER 45 HA 0.06 0.07 0.43 -0.75 4.49 4.29 1xrdA4 SER 45 HB2 0.01 -0.21 -0.13 -0.04 3.95 3.57 1xrdA4 SER 45 HB3 -0.02 0.07 -0.43 -0.04 3.93 3.51 1xrdA4 THR 46 H 0.07 0.08 -0.58 -0.55 8.28 7.30 1xrdA4 THR 46 HA -0.00 0.10 0.56 -0.75 4.39 4.29 1xrdA4 THR 46 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1xrdA4 THR 46 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.08 1xrdA4 LYS 47 H 0.05 0.32 -0.40 -0.55 8.42 7.84 1xrdA4 LYS 47 HA 0.02 -0.02 0.40 -0.75 4.32 3.96 1xrdA4 LYS 47 HB2 0.03 0.07 -0.02 -0.04 1.87 1.90 1xrdA4 LYS 47 HB3 0.02 -0.16 0.10 -0.04 1.79 1.71 1xrdA4 LYS 47 HG2 0.01 0.00 0.10 -0.04 1.46 1.54 1xrdA4 LYS 47 HG3 0.02 0.05 -0.31 -0.04 1.46 1.18 1xrdA4 LYS 47 HD2 0.01 -0.13 0.02 -0.04 1.69 1.55 1xrdA4 LYS 47 HD3 0.01 0.04 0.01 -0.04 1.68 1.69 1xrdA4 LYS 47 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 1xrdA4 LYS 47 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1xrdA4 PRO 48 HA 0.07 0.02 0.60 -0.51 4.44 4.62 1xrdA4 PRO 48 HB2 0.07 -0.08 0.01 -0.04 2.28 2.25 1xrdA4 PRO 48 HB3 0.13 0.08 0.14 -0.04 2.02 2.34 1xrdA4 PRO 48 HG2 0.04 -0.13 0.13 -0.04 2.03 2.04 1xrdA4 PRO 48 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1xrdA4 PRO 48 HD2 0.03 0.09 0.03 -0.04 3.68 3.79 1xrdA4 PRO 48 HD3 0.05 0.22 -0.13 -0.04 3.65 3.75 1xrdA4 VAL 49 H 0.03 0.22 0.01 -0.55 8.24 7.95 1xrdA4 VAL 49 HA 0.02 0.14 0.74 -0.75 4.13 4.28 1xrdA4 VAL 49 HB 0.02 0.01 -0.00 -0.04 2.12 2.11 1xrdA4 VAL 49 HG13 0.01 -0.00 -0.03 -0.04 0.97 0.91 1xrdA4 VAL 49 HG23 0.03 0.08 -0.23 -0.04 0.95 0.79 1xrdA4 GLN 50 H 0.01 0.19 0.07 -0.55 8.47 8.20 1xrdA4 GLN 50 HA 0.01 0.03 0.28 -0.75 4.36 3.93 1xrdA4 GLN 50 HB2 0.01 0.13 -0.08 -0.04 2.15 2.17 1xrdA4 GLN 50 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1xrdA4 GLN 50 HG2 0.01 -0.02 0.03 -0.04 2.40 2.37 1xrdA4 GLN 50 HG3 0.01 0.00 -0.20 -0.04 2.39 2.16 1xrdA4 GLN 50 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1xrdA4 GLN 50 HE22 0.00 -0.00 0.00 -0.04 7.69 7.65 1xrdA4 THR 51 H 0.01 0.02 -0.51 -0.55 8.28 7.25 1xrdA4 THR 51 HA 0.01 0.03 0.24 -0.75 4.39 3.92 1xrdA4 THR 51 HB 0.01 0.03 0.14 -0.04 4.32 4.45 1xrdA4 THR 51 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 1xrdA4 SER 52 H 0.02 -0.02 -0.24 -0.55 8.46 7.67 1xrdA4 SER 52 HA 0.00 0.19 0.51 -0.75 4.49 4.44 1xrdA4 SER 52 HB2 0.01 0.21 0.03 -0.04 3.95 4.16 1xrdA4 SER 52 HB3 0.01 -0.10 0.09 -0.04 3.93 3.89