============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -21.306 6.838 -4.951 -99.200 -91.000 TYR 7 0.840 -16.587 3.951 2.439 -99.200 -91.000 TYR 25 0.840 -4.711 3.750 -2.398 -99.200 -91.000 TRP 29 1.040 -10.522 -7.303 -1.182 -99.200 -91.000 TRP6 29 1.020 -10.279 -6.194 0.897 -99.200 -91.000 TRP 37 1.040 -5.196 -0.918 3.486 -99.200 -91.000 TRP6 37 1.020 -5.454 -1.273 5.802 -99.200 -91.000 HIS 42 0.900 2.550 -3.668 -6.282 -99.200 -91.000 TYR 51 0.840 -14.224 5.453 -5.147 -99.200 -91.000 TYR 57 0.840 -7.530 12.752 5.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA20 GLY 1 HA2 0.02 -0.04 0.12 -0.51 4.01 3.60 1x3qA20 GLY 1 HA3 0.02 -0.16 0.22 -0.51 4.01 3.59 1x3qA20 SER 2 H 0.03 0.04 0.08 -0.55 8.46 8.06 1x3qA20 SER 2 HA 0.05 0.08 0.37 -0.75 4.49 4.24 1x3qA20 SER 2 HB2 0.04 0.00 0.03 -0.04 3.95 3.98 1x3qA20 SER 2 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1x3qA20 GLN 3 H 0.07 -0.00 -0.11 -0.55 8.47 7.88 1x3qA20 GLN 3 HA 0.35 -0.13 0.40 -0.75 4.36 4.22 1x3qA20 GLN 3 HB2 0.35 0.05 -0.10 -0.04 2.15 2.41 1x3qA20 GLN 3 HB3 0.06 -0.08 0.07 -0.04 2.02 2.02 1x3qA20 GLN 3 HG2 0.06 -0.13 0.03 -0.04 2.40 2.31 1x3qA20 GLN 3 HG3 0.10 0.21 -0.03 -0.04 2.39 2.63 1x3qA20 GLN 3 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 1x3qA20 GLN 3 HE22 0.03 0.04 -0.00 -0.04 7.69 7.71 1x3qA20 VAL 4 H 0.19 -0.08 0.19 -0.55 8.24 7.99 1x3qA20 VAL 4 HA 0.08 0.20 0.43 -0.75 4.13 4.08 1x3qA20 VAL 4 HB -0.05 -0.15 0.27 -0.04 2.12 2.15 1x3qA20 VAL 4 HG13 0.02 -0.00 -0.01 -0.04 0.97 0.93 1x3qA20 VAL 4 HG23 0.02 0.01 0.09 -0.04 0.95 1.04 1x3qA20 PHE 5 H 0.09 -0.00 0.08 -0.55 8.34 7.96 1x3qA20 PHE 5 HA -0.02 0.14 0.36 -0.75 4.62 4.34 1x3qA20 PHE 5 HB2 -0.13 0.08 0.18 -0.04 3.15 3.24 1x3qA20 PHE 5 HB3 -0.03 -0.19 0.11 -0.04 3.06 2.90 1x3qA20 PHE 5 HD2 -0.00 0.01 0.06 -0.04 7.28 7.31 1x3qA20 PHE 5 HE2 -0.01 0.02 0.03 -0.04 7.38 7.39 1x3qA20 PHE 5 HZ -0.02 0.02 0.02 -0.04 7.32 7.30 1x3qA20 GLU 6 H -0.59 0.08 0.13 -0.55 8.60 7.67 1x3qA20 GLU 6 HA -0.09 0.19 0.36 -0.75 4.29 4.00 1x3qA20 GLU 6 HB2 -0.08 -0.12 0.13 -0.04 2.09 1.98 1x3qA20 GLU 6 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1x3qA20 GLU 6 HG2 -0.21 0.08 0.04 -0.04 2.34 2.20 1x3qA20 GLU 6 HG3 -0.69 -0.02 0.08 -0.04 2.34 1.67 1x3qA20 TYR 7 H 0.24 -0.02 -0.21 -0.55 8.29 7.76 1x3qA20 TYR 7 HA 0.16 -0.01 0.22 -0.75 4.56 4.18 1x3qA20 TYR 7 HB2 0.09 0.19 -0.66 -0.04 3.06 2.64 1x3qA20 TYR 7 HB3 0.06 0.13 0.12 -0.04 2.98 3.25 1x3qA20 TYR 7 HD2 0.08 -0.08 0.04 -0.04 7.15 7.15 1x3qA20 TYR 7 HE2 0.03 -0.11 0.14 -0.04 6.85 6.87 1x3qA20 ALA 8 H 0.17 0.04 -0.40 -0.55 8.40 7.67 1x3qA20 ALA 8 HA 0.12 0.25 0.83 -0.75 4.34 4.78 1x3qA20 ALA 8 HB3 0.07 0.04 -0.01 -0.04 1.41 1.47 1x3qA20 GLU 9 H 0.19 0.17 -0.42 -0.55 8.60 8.00 1x3qA20 GLU 9 HA 0.10 0.13 0.26 -0.75 4.29 4.03 1x3qA20 GLU 9 HB2 0.04 -0.50 -0.30 -0.04 2.09 1.29 1x3qA20 GLU 9 HB3 0.00 0.27 0.08 -0.04 1.99 2.30 1x3qA20 GLU 9 HG2 0.16 -0.07 -0.28 -0.04 2.34 2.12 1x3qA20 GLU 9 HG3 0.01 0.06 -1.10 -0.04 2.34 1.27 1x3qA20 VAL 10 H 0.14 0.09 -0.47 -0.55 8.24 7.45 1x3qA20 VAL 10 HA 0.21 0.33 -0.31 -0.75 4.13 3.61 1x3qA20 VAL 10 HB 0.09 0.21 -0.48 -0.04 2.12 1.91 1x3qA20 VAL 10 HG13 0.09 -0.00 0.14 -0.04 0.97 1.16 1x3qA20 VAL 10 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 1x3qA20 ASP 11 H 0.12 -0.26 -0.56 -0.55 8.40 7.15 1x3qA20 ASP 11 HA 0.15 -0.06 0.27 -0.75 4.63 4.24 1x3qA20 ASP 11 HB2 0.08 0.25 -0.30 -0.04 2.71 2.70 1x3qA20 ASP 11 HB3 0.05 -0.05 -0.03 -0.04 2.70 2.63 1x3qA20 GLU 12 H 0.02 0.01 -0.32 -0.55 8.60 7.76 1x3qA20 GLU 12 HA -0.11 0.25 0.88 -0.75 4.29 4.56 1x3qA20 GLU 12 HB2 -0.00 0.08 -0.01 -0.04 2.09 2.12 1x3qA20 GLU 12 HB3 -0.10 0.02 0.22 -0.04 1.99 2.10 1x3qA20 GLU 12 HG2 -0.04 0.05 -0.04 -0.04 2.34 2.27 1x3qA20 GLU 12 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.30 1x3qA20 ILE 13 H -0.20 0.21 -0.14 -0.55 8.25 7.57 1x3qA20 ILE 13 HA -0.21 -0.34 0.33 -0.75 4.18 3.21 1x3qA20 ILE 13 HB -0.09 0.04 -0.14 -0.04 1.89 1.66 1x3qA20 ILE 13 HG12 -0.37 -0.12 -0.61 -0.04 1.49 0.36 1x3qA20 ILE 13 HG13 -0.65 0.13 -0.04 -0.04 1.21 0.62 1x3qA20 ILE 13 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 1x3qA20 ILE 13 HD13 -0.28 0.03 -0.01 -0.04 0.88 0.58 1x3qA20 VAL 14 H -0.09 -0.50 0.12 -0.55 8.24 7.22 1x3qA20 VAL 14 HA 0.26 0.30 0.88 -0.75 4.13 4.81 1x3qA20 VAL 14 HB 0.09 -0.30 -0.70 -0.04 2.12 1.18 1x3qA20 VAL 14 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 1x3qA20 VAL 14 HG23 0.26 0.01 -0.04 -0.04 0.95 1.14 1x3qA20 GLU 15 H -0.09 -0.37 0.22 -0.55 8.60 7.81 1x3qA20 GLU 15 HA -0.02 0.36 0.98 -0.75 4.29 4.86 1x3qA20 GLU 15 HB2 -0.13 0.14 -0.10 -0.04 2.09 1.96 1x3qA20 GLU 15 HB3 -0.40 -0.14 0.03 -0.04 1.99 1.44 1x3qA20 GLU 15 HG2 -0.58 0.03 0.02 -0.04 2.34 1.77 1x3qA20 GLU 15 HG3 -0.20 0.09 0.17 -0.04 2.34 2.36 1x3qA20 LYS 16 H -0.22 0.33 0.21 -0.55 8.42 8.18 1x3qA20 LYS 16 HA -0.53 0.28 0.62 -0.75 4.32 3.94 1x3qA20 LYS 16 HB2 -0.68 -0.07 0.15 -0.04 1.87 1.23 1x3qA20 LYS 16 HB3 -0.14 0.07 -0.08 -0.04 1.79 1.60 1x3qA20 LYS 16 HG2 -0.00 -0.05 -0.11 -0.04 1.46 1.26 1x3qA20 LYS 16 HG3 0.14 0.06 -0.10 -0.04 1.46 1.51 1x3qA20 LYS 16 HD2 0.14 -0.15 0.03 -0.04 1.69 1.67 1x3qA20 LYS 16 HD3 0.37 0.01 -0.67 -0.04 1.68 1.36 1x3qA20 LYS 16 HE2 0.06 0.12 -0.69 -0.04 2.99 2.43 1x3qA20 LYS 16 HE3 0.04 0.02 -0.51 -0.04 2.99 2.50 1x3qA20 ARG 17 H -0.44 0.14 0.16 -0.55 8.46 7.76 1x3qA20 ARG 17 HA 0.00 0.21 0.58 -0.75 4.34 4.38 1x3qA20 ARG 17 HB2 0.03 -0.07 0.22 -0.04 1.90 2.04 1x3qA20 ARG 17 HB3 -0.02 0.17 -0.11 -0.04 1.80 1.80 1x3qA20 ARG 17 HG2 0.06 -0.05 -0.04 -0.04 1.67 1.60 1x3qA20 ARG 17 HG3 0.04 -0.05 0.14 -0.04 1.67 1.76 1x3qA20 ARG 17 HD2 0.12 0.02 0.01 -0.04 3.22 3.33 1x3qA20 ARG 17 HD3 0.25 0.08 -0.09 -0.04 3.22 3.42 1x3qA20 GLY 18 H 0.05 0.10 0.17 -0.55 8.43 8.20 1x3qA20 GLY 18 HA2 0.09 -0.03 0.30 -0.51 4.01 3.86 1x3qA20 GLY 18 HA3 0.09 0.13 0.49 -0.51 4.01 4.21 1x3qA20 LYS 19 H 0.05 0.19 0.28 -0.55 8.42 8.39 1x3qA20 LYS 19 HA 0.04 0.09 0.44 -0.75 4.32 4.13 1x3qA20 LYS 19 HB2 0.04 0.14 0.16 -0.04 1.87 2.16 1x3qA20 LYS 19 HB3 0.03 -0.07 0.11 -0.04 1.79 1.83 1x3qA20 LYS 19 HG2 0.05 -0.08 0.17 -0.04 1.46 1.55 1x3qA20 LYS 19 HG3 0.04 0.03 0.05 -0.04 1.46 1.54 1x3qA20 LYS 19 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1x3qA20 LYS 19 HD3 0.04 -0.02 0.00 -0.04 1.68 1.67 1x3qA20 LYS 19 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1x3qA20 LYS 19 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1x3qA20 GLY 20 H 0.03 0.14 0.16 -0.55 8.43 8.21 1x3qA20 GLY 20 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 1x3qA20 GLY 20 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 1x3qA20 LYS 21 H 0.02 0.03 -0.34 -0.55 8.42 7.58 1x3qA20 LYS 21 HA 0.02 0.22 0.78 -0.75 4.32 4.58 1x3qA20 LYS 21 HB2 0.01 -0.02 0.08 -0.04 1.87 1.91 1x3qA20 LYS 21 HB3 0.01 0.01 0.17 -0.04 1.79 1.93 1x3qA20 LYS 21 HG2 0.01 0.10 -0.08 -0.04 1.46 1.45 1x3qA20 LYS 21 HG3 0.01 -0.10 -0.40 -0.04 1.46 0.93 1x3qA20 LYS 21 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1x3qA20 LYS 21 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1x3qA20 LYS 21 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1x3qA20 LYS 21 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1x3qA20 ASP 22 H 0.03 0.44 -0.36 -0.55 8.40 7.97 1x3qA20 ASP 22 HA 0.02 -0.02 0.40 -0.75 4.63 4.28 1x3qA20 ASP 22 HB2 0.02 0.33 0.19 -0.04 2.71 3.21 1x3qA20 ASP 22 HB3 0.03 -0.11 -0.11 -0.04 2.70 2.47 1x3qA20 VAL 23 H 0.05 0.22 0.16 -0.55 8.24 8.13 1x3qA20 VAL 23 HA 0.05 0.10 0.56 -0.75 4.13 4.09 1x3qA20 VAL 23 HB 0.20 -0.10 -0.18 -0.04 2.12 1.99 1x3qA20 VAL 23 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.65 1x3qA20 VAL 23 HG23 0.08 0.04 -0.37 -0.04 0.95 0.67 1x3qA20 GLU 24 H -0.23 0.22 0.03 -0.55 8.60 8.07 1x3qA20 GLU 24 HA 0.20 0.03 -0.19 -0.75 4.29 3.57 1x3qA20 GLU 24 HB2 0.23 0.06 -0.59 -0.04 2.09 1.75 1x3qA20 GLU 24 HB3 0.06 -0.14 -0.44 -0.04 1.99 1.43 1x3qA20 GLU 24 HG2 0.02 0.01 -0.91 -0.04 2.34 1.42 1x3qA20 GLU 24 HG3 0.39 -0.02 -0.41 -0.04 2.34 2.26 1x3qA20 TYR 25 H 0.30 0.58 0.10 -0.55 8.29 8.72 1x3qA20 TYR 25 HA -0.00 0.29 1.01 -0.75 4.56 5.11 1x3qA20 TYR 25 HB2 -0.05 0.24 0.24 -0.04 3.06 3.45 1x3qA20 TYR 25 HB3 -0.08 -0.02 0.08 -0.04 2.98 2.91 1x3qA20 TYR 25 HD2 0.00 0.04 -0.20 -0.04 7.15 6.95 1x3qA20 TYR 25 HE2 0.02 -0.12 -0.08 -0.04 6.85 6.63 1x3qA20 LEU 26 H -0.09 0.31 0.11 -0.55 8.37 8.15 1x3qA20 LEU 26 HA -0.56 -0.06 0.44 -0.75 4.35 3.42 1x3qA20 LEU 26 HB2 -0.10 -0.01 -0.35 -0.04 1.64 1.15 1x3qA20 LEU 26 HB3 -0.82 -0.05 0.28 -0.04 1.64 1.01 1x3qA20 LEU 26 HG -0.34 0.10 0.41 -0.04 1.64 1.77 1x3qA20 LEU 26 HD13 -0.03 0.05 0.20 -0.04 0.93 1.11 1x3qA20 LEU 26 HD23 -1.14 -0.04 0.08 -0.04 0.89 -0.24 1x3qA20 VAL 27 H -0.25 -0.22 0.21 -0.55 8.24 7.43 1x3qA20 VAL 27 HA 0.34 0.21 1.02 -0.75 4.13 4.95 1x3qA20 VAL 27 HB -0.11 -0.13 0.16 -0.04 2.12 2.00 1x3qA20 VAL 27 HG13 0.05 0.06 0.08 -0.04 0.97 1.12 1x3qA20 VAL 27 HG23 -0.19 -0.00 -0.10 -0.04 0.95 0.62 1x3qA20 ARG 28 H -0.26 -0.03 -0.20 -0.55 8.46 7.42 1x3qA20 ARG 28 HA 0.23 0.44 0.87 -0.75 4.34 5.13 1x3qA20 ARG 28 HB2 0.14 -0.21 -0.23 -0.04 1.90 1.56 1x3qA20 ARG 28 HB3 0.12 0.23 -0.24 -0.04 1.80 1.87 1x3qA20 ARG 28 HG2 -0.08 0.19 -0.91 -0.04 1.67 0.83 1x3qA20 ARG 28 HG3 -0.14 -0.47 -0.15 -0.04 1.67 0.87 1x3qA20 ARG 28 HD2 -0.67 -0.03 -0.01 -0.04 3.22 2.47 1x3qA20 ARG 28 HD3 -0.08 0.02 -0.15 -0.04 3.22 2.97 1x3qA20 TRP 29 H 0.53 -0.10 -0.03 -0.55 7.97 7.82 1x3qA20 TRP 29 HA 0.03 0.05 -0.03 -0.75 4.62 3.92 1x3qA20 TRP 29 HB2 0.03 0.20 -0.08 -0.04 3.23 3.33 1x3qA20 TRP 29 HB3 0.04 -0.02 -0.05 -0.04 3.23 3.15 1x3qA20 TRP 29 HD1 0.04 0.12 0.01 -0.04 7.22 7.35 1x3qA20 TRP 29 HE1 0.05 0.11 0.02 -0.04 10.20 10.34 1x3qA20 TRP 29 HE3 0.06 -0.15 -0.42 -0.04 7.59 7.04 1x3qA20 TRP 29 HZ2 0.10 0.37 -0.36 -0.04 7.44 7.51 1x3qA20 TRP 29 HZ3 0.10 0.02 -0.10 -0.04 7.13 7.10 1x3qA20 TRP 29 HH2 0.21 -0.41 0.06 -0.04 7.19 7.00 1x3qA20 LYS 30 H -1.02 -0.06 -0.02 -0.55 8.42 6.77 1x3qA20 LYS 30 HA -0.18 0.24 0.66 -0.75 4.32 4.28 1x3qA20 LYS 30 HB2 -0.51 0.02 0.02 -0.04 1.87 1.36 1x3qA20 LYS 30 HB3 -1.08 -0.11 0.06 -0.04 1.79 0.62 1x3qA20 LYS 30 HG2 -0.34 -0.02 -0.09 -0.04 1.46 0.97 1x3qA20 LYS 30 HG3 -0.27 0.02 -0.29 -0.04 1.46 0.88 1x3qA20 LYS 30 HD2 -0.18 -0.01 -0.02 -0.04 1.69 1.43 1x3qA20 LYS 30 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.46 1x3qA20 LYS 30 HE2 -0.12 0.02 0.02 -0.04 2.99 2.86 1x3qA20 LYS 30 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 1x3qA20 ASP 31 H -1.06 -0.16 -0.09 -0.55 8.40 6.54 1x3qA20 ASP 31 HA -0.17 0.04 0.31 -0.75 4.63 4.05 1x3qA20 ASP 31 HB2 0.14 0.11 -0.11 -0.04 2.71 2.81 1x3qA20 ASP 31 HB3 0.15 -0.20 0.04 -0.04 2.70 2.64 1x3qA20 GLY 32 H -0.02 -0.01 0.08 -0.55 8.43 7.92 1x3qA20 GLY 32 HA2 0.01 0.16 0.51 -0.51 4.01 4.17 1x3qA20 GLY 32 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 1x3qA20 GLY 33 H -0.02 0.07 0.18 -0.55 8.43 8.12 1x3qA20 GLY 33 HA2 -0.00 0.22 0.74 -0.51 4.01 4.46 1x3qA20 GLY 33 HA3 -0.01 0.03 0.32 -0.51 4.01 3.85 1x3qA20 ASP 34 H -0.00 -0.05 0.13 -0.55 8.40 7.93 1x3qA20 ASP 34 HA 0.05 0.22 0.78 -0.75 4.63 4.93 1x3qA20 ASP 34 HB2 0.01 0.04 -0.14 -0.04 2.71 2.59 1x3qA20 ASP 34 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 1x3qA20 CYS 35 H 0.16 0.18 0.11 -0.55 8.50 8.40 1x3qA20 CYS 35 HA 0.31 0.03 0.53 -0.75 4.58 4.70 1x3qA20 CYS 35 HB2 0.57 0.06 0.08 -0.04 2.97 3.64 1x3qA20 CYS 35 HB3 0.79 -0.09 0.07 -0.04 2.97 3.70 1x3qA20 GLU 36 H 0.74 0.04 0.22 -0.55 8.60 9.05 1x3qA20 GLU 36 HA 0.16 0.25 0.74 -0.75 4.29 4.68 1x3qA20 GLU 36 HB2 0.21 -0.03 0.06 -0.04 2.09 2.28 1x3qA20 GLU 36 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1x3qA20 GLU 36 HG2 -0.07 0.14 -0.43 -0.04 2.34 1.94 1x3qA20 GLU 36 HG3 -0.68 -0.15 0.02 -0.04 2.34 1.48 1x3qA20 TRP 37 H 1.01 -0.10 0.10 -0.55 7.97 8.43 1x3qA20 TRP 37 HA -0.05 0.07 0.52 -0.75 4.62 4.40 1x3qA20 TRP 37 HB2 -0.16 -0.16 -0.22 -0.04 3.23 2.64 1x3qA20 TRP 37 HB3 -0.05 -0.05 -0.28 -0.04 3.23 2.82 1x3qA20 TRP 37 HD1 -0.15 -0.13 -0.77 -0.04 7.22 6.12 1x3qA20 TRP 37 HE1 -0.10 -0.06 -0.23 -0.04 10.20 9.77 1x3qA20 TRP 37 HE3 0.12 -0.17 -0.03 -0.04 7.59 7.47 1x3qA20 TRP 37 HZ2 -0.02 0.01 -0.11 -0.04 7.44 7.27 1x3qA20 TRP 37 HZ3 0.05 0.01 -0.06 -0.04 7.13 7.08 1x3qA20 TRP 37 HH2 0.01 0.05 -0.06 -0.04 7.19 7.14 1x3qA20 VAL 38 H 0.09 0.23 0.21 -0.55 8.24 8.22 1x3qA20 VAL 38 HA -0.25 0.12 0.77 -0.75 4.13 4.02 1x3qA20 VAL 38 HB 0.05 -0.01 0.00 -0.04 2.12 2.12 1x3qA20 VAL 38 HG13 -0.06 -0.02 0.03 -0.04 0.97 0.88 1x3qA20 VAL 38 HG23 0.00 0.09 -0.35 -0.04 0.95 0.65 1x3qA20 LYS 39 H -0.03 0.14 0.10 -0.55 8.42 8.09 1x3qA20 LYS 39 HA 0.10 -0.01 0.50 -0.75 4.32 4.16 1x3qA20 LYS 39 HB2 0.14 0.29 0.01 -0.04 1.87 2.27 1x3qA20 LYS 39 HB3 0.33 -0.20 0.04 -0.04 1.79 1.93 1x3qA20 LYS 39 HG2 0.21 0.01 0.05 -0.04 1.46 1.68 1x3qA20 LYS 39 HG3 0.07 -0.01 -0.18 -0.04 1.46 1.30 1x3qA20 LYS 39 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 1x3qA20 LYS 39 HD3 -0.05 0.05 -0.02 -0.04 1.68 1.61 1x3qA20 LYS 39 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.92 1x3qA20 LYS 39 HE3 0.04 0.01 -0.09 -0.04 2.99 2.91 1x3qA20 GLY 40 H 0.07 0.06 0.19 -0.55 8.43 8.21 1x3qA20 GLY 40 HA2 0.38 0.30 0.81 -0.51 4.01 4.99 1x3qA20 GLY 40 HA3 0.31 0.05 -0.09 -0.51 4.01 3.77 1x3qA20 VAL 41 H -0.04 0.16 0.13 -0.55 8.24 7.94 1x3qA20 VAL 41 HA -0.07 -0.01 0.38 -0.75 4.13 3.67 1x3qA20 VAL 41 HB -0.12 0.04 0.14 -0.04 2.12 2.13 1x3qA20 VAL 41 HG13 -0.70 0.02 0.03 -0.04 0.97 0.27 1x3qA20 VAL 41 HG23 -0.13 0.04 0.01 -0.04 0.95 0.82 1x3qA20 HIS 42 H -0.23 -0.09 -0.39 -0.55 8.41 7.16 1x3qA20 HIS 42 HA 0.01 0.18 0.54 -0.75 4.63 4.61 1x3qA20 HIS 42 HB2 0.03 -0.01 -0.04 -0.04 3.26 3.20 1x3qA20 HIS 42 HB3 0.02 0.10 0.01 -0.04 3.20 3.28 1x3qA20 HIS 42 HD2 0.01 0.08 -0.03 -0.04 6.97 6.98 1x3qA20 HIS 42 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1x3qA20 VAL 43 H 0.12 -0.17 -0.54 -0.55 8.24 7.10 1x3qA20 VAL 43 HA 0.03 0.16 0.62 -0.75 4.13 4.19 1x3qA20 VAL 43 HB 0.16 -0.02 0.28 -0.04 2.12 2.50 1x3qA20 VAL 43 HG13 0.01 -0.04 0.27 -0.04 0.97 1.17 1x3qA20 VAL 43 HG23 0.08 0.08 0.11 -0.04 0.95 1.18 1x3qA20 ALA 44 H -0.02 0.28 -0.83 -0.55 8.40 7.28 1x3qA20 ALA 44 HA -0.09 0.03 0.28 -0.75 4.34 3.80 1x3qA20 ALA 44 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.22 1x3qA20 GLU 45 H -0.10 0.21 -0.13 -0.55 8.60 8.03 1x3qA20 GLU 45 HA -0.23 0.03 0.15 -0.75 4.29 3.49 1x3qA20 GLU 45 HB2 0.03 -0.15 -0.65 -0.04 2.09 1.27 1x3qA20 GLU 45 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.92 1x3qA20 GLU 45 HG2 0.14 0.11 -0.33 -0.04 2.34 2.22 1x3qA20 GLU 45 HG3 0.32 -0.14 -0.19 -0.04 2.34 2.29 1x3qA20 ASP 46 H -0.11 0.16 -0.09 -0.55 8.40 7.81 1x3qA20 ASP 46 HA -0.07 0.14 0.54 -0.75 4.63 4.49 1x3qA20 ASP 46 HB2 -0.05 0.02 0.05 -0.04 2.71 2.68 1x3qA20 ASP 46 HB3 -0.04 0.07 0.16 -0.04 2.70 2.85 1x3qA20 VAL 47 H -0.31 0.17 -1.03 -0.55 8.24 6.52 1x3qA20 VAL 47 HA -0.09 0.24 0.86 -0.75 4.13 4.39 1x3qA20 VAL 47 HB -0.17 0.09 0.01 -0.04 2.12 2.01 1x3qA20 VAL 47 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 1x3qA20 VAL 47 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 1x3qA20 ALA 48 H -0.50 0.46 0.11 -0.55 8.40 7.92 1x3qA20 ALA 48 HA -0.12 0.13 0.53 -0.75 4.34 4.12 1x3qA20 ALA 48 HB3 -0.41 0.05 0.12 -0.04 1.41 1.13 1x3qA20 LYS 49 H -0.36 0.27 -0.05 -0.55 8.42 7.73 1x3qA20 LYS 49 HA 0.35 -0.00 0.32 -0.75 4.32 4.23 1x3qA20 LYS 49 HB2 0.42 0.11 0.12 -0.04 1.87 2.48 1x3qA20 LYS 49 HB3 0.06 -0.04 0.09 -0.04 1.79 1.86 1x3qA20 LYS 49 HG2 0.05 0.03 -0.37 -0.04 1.46 1.12 1x3qA20 LYS 49 HG3 0.11 -0.03 -0.13 -0.04 1.46 1.37 1x3qA20 LYS 49 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 1x3qA20 LYS 49 HD3 0.04 0.01 -0.09 -0.04 1.68 1.59 1x3qA20 LYS 49 HE2 0.21 0.07 0.12 -0.04 2.99 3.35 1x3qA20 LYS 49 HE3 0.09 -0.03 -0.00 -0.04 2.99 3.01 1x3qA20 ASP 50 H -0.00 0.12 -0.31 -0.55 8.40 7.67 1x3qA20 ASP 50 HA -0.02 0.03 0.20 -0.75 4.63 4.09 1x3qA20 ASP 50 HB2 -0.03 0.07 -0.07 -0.04 2.71 2.64 1x3qA20 ASP 50 HB3 -0.04 0.04 -0.06 -0.04 2.70 2.60 1x3qA20 TYR 51 H 0.09 0.10 -0.70 -0.55 8.29 7.22 1x3qA20 TYR 51 HA -0.10 0.00 0.30 -0.75 4.56 4.01 1x3qA20 TYR 51 HB2 -0.08 0.03 0.11 -0.04 3.06 3.07 1x3qA20 TYR 51 HB3 -0.06 0.20 0.14 -0.04 2.98 3.22 1x3qA20 TYR 51 HD2 -0.10 0.01 -0.24 -0.04 7.15 6.77 1x3qA20 TYR 51 HE2 -0.12 -0.06 0.00 -0.04 6.85 6.63 1x3qA20 GLU 52 H 0.23 0.32 -0.16 -0.55 8.60 8.44 1x3qA20 GLU 52 HA -0.02 0.13 0.81 -0.75 4.29 4.45 1x3qA20 GLU 52 HB2 0.11 -0.06 0.03 -0.04 2.09 2.14 1x3qA20 GLU 52 HB3 0.03 -0.02 -0.08 -0.04 1.99 1.88 1x3qA20 GLU 52 HG2 0.23 0.03 -0.10 -0.04 2.34 2.46 1x3qA20 GLU 52 HG3 0.02 0.28 -0.06 -0.04 2.34 2.54 1x3qA20 ASP 53 H 0.08 0.13 0.05 -0.55 8.40 8.12 1x3qA20 ASP 53 HA 0.10 -0.05 0.24 -0.75 4.63 4.17 1x3qA20 ASP 53 HB2 0.05 -0.01 -0.10 -0.04 2.71 2.61 1x3qA20 ASP 53 HB3 -0.02 0.00 -0.15 -0.04 2.70 2.48 1x3qA20 GLY 54 H -0.06 0.17 -0.05 -0.55 8.43 7.95 1x3qA20 GLY 54 HA2 -0.08 -0.03 0.42 -0.51 4.01 3.81 1x3qA20 GLY 54 HA3 -0.07 -0.01 0.38 -0.51 4.01 3.80 1x3qA20 LEU 55 H -0.02 0.89 -0.29 -0.55 8.37 8.40 1x3qA20 LEU 55 HA 0.01 0.08 0.43 -0.75 4.35 4.11 1x3qA20 LEU 55 HB2 0.00 -0.11 0.25 -0.04 1.64 1.74 1x3qA20 LEU 55 HB3 -0.09 0.01 0.19 -0.04 1.64 1.72 1x3qA20 LEU 55 HG -0.07 -0.01 -0.02 -0.04 1.64 1.49 1x3qA20 LEU 55 HD13 0.08 -0.00 -0.61 -0.04 0.93 0.36 1x3qA20 LEU 55 HD23 -0.24 0.00 0.07 -0.04 0.89 0.68 1x3qA20 GLU 56 H 0.13 0.02 0.02 -0.55 8.60 8.23 1x3qA20 GLU 56 HA 0.09 0.18 0.47 -0.75 4.29 4.27 1x3qA20 GLU 56 HB2 0.21 -0.07 0.15 -0.04 2.09 2.34 1x3qA20 GLU 56 HB3 0.07 -0.01 0.17 -0.04 1.99 2.18 1x3qA20 GLU 56 HG2 0.10 0.06 -0.12 -0.04 2.34 2.34 1x3qA20 GLU 56 HG3 0.22 -0.00 -0.07 -0.04 2.34 2.44 1x3qA20 TYR 57 H 0.17 0.80 -0.44 -0.55 8.29 8.27 1x3qA20 TYR 57 HA -0.00 0.00 0.09 -0.75 4.56 3.89 1x3qA20 TYR 57 HB2 0.00 0.29 0.02 -0.04 3.06 3.33 1x3qA20 TYR 57 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 1x3qA20 TYR 57 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.12 1x3qA20 TYR 57 HE2 0.00 -0.05 -0.03 -0.04 6.85 6.73