============================================================================= 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 -20.623 7.778 -3.159 -99.200 -91.000 TYR 7 0.840 -15.945 4.005 0.725 -99.200 -91.000 TYR 25 0.840 -4.788 3.721 -2.316 -99.200 -91.000 TRP 29 1.040 -10.384 -7.741 -0.972 -99.200 -91.000 TRP6 29 1.020 -10.228 -6.361 0.945 -99.200 -91.000 TRP 37 1.040 -4.979 -1.111 3.536 -99.200 -91.000 TRP6 37 1.020 -5.207 -1.486 5.856 -99.200 -91.000 HIS 42 0.900 -1.478 -5.630 -7.127 -99.200 -91.000 TYR 51 0.840 -14.329 5.646 -4.780 -99.200 -91.000 TYR 57 0.840 -12.189 13.159 7.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA16 GLY 1 HA2 0.13 0.01 0.14 -0.51 4.01 3.78 1x3qA16 GLY 1 HA3 0.08 -0.05 0.22 -0.51 4.01 3.75 1x3qA16 SER 2 H -0.17 0.12 0.09 -0.55 8.46 7.97 1x3qA16 SER 2 HA -0.21 0.08 0.47 -0.75 4.49 4.08 1x3qA16 SER 2 HB2 -0.05 -0.03 -0.05 -0.04 3.95 3.78 1x3qA16 SER 2 HB3 -0.06 -0.05 0.03 -0.04 3.93 3.81 1x3qA16 GLN 3 H -0.09 0.23 0.21 -0.55 8.47 8.28 1x3qA16 GLN 3 HA -0.02 0.02 0.45 -0.75 4.36 4.05 1x3qA16 GLN 3 HB2 0.11 0.02 0.01 -0.04 2.15 2.26 1x3qA16 GLN 3 HB3 -0.00 0.18 -0.05 -0.04 2.02 2.11 1x3qA16 GLN 3 HG2 0.01 0.00 -0.13 -0.04 2.40 2.24 1x3qA16 GLN 3 HG3 -0.02 -0.11 -0.10 -0.04 2.39 2.12 1x3qA16 GLN 3 HE21 0.03 -0.03 -0.08 -0.04 6.97 6.85 1x3qA16 GLN 3 HE22 0.02 -0.02 -0.11 -0.04 7.69 7.53 1x3qA16 VAL 4 H 0.13 0.07 0.00 -0.55 8.24 7.90 1x3qA16 VAL 4 HA -0.05 0.26 0.97 -0.75 4.13 4.55 1x3qA16 VAL 4 HB 0.09 -0.12 0.23 -0.04 2.12 2.28 1x3qA16 VAL 4 HG13 -0.10 -0.01 0.03 -0.04 0.97 0.85 1x3qA16 VAL 4 HG23 0.02 0.03 -0.12 -0.04 0.95 0.83 1x3qA16 PHE 5 H 0.11 0.05 0.15 -0.55 8.34 8.11 1x3qA16 PHE 5 HA -0.13 0.08 0.41 -0.75 4.62 4.23 1x3qA16 PHE 5 HB2 -0.61 0.04 0.14 -0.04 3.15 2.68 1x3qA16 PHE 5 HB3 -0.25 -0.15 0.10 -0.04 3.06 2.71 1x3qA16 PHE 5 HD2 -0.17 -0.04 0.11 -0.04 7.28 7.13 1x3qA16 PHE 5 HE2 -0.11 0.02 0.04 -0.04 7.38 7.29 1x3qA16 PHE 5 HZ -0.09 0.02 0.02 -0.04 7.32 7.23 1x3qA16 GLU 6 H 0.06 0.09 0.17 -0.55 8.60 8.38 1x3qA16 GLU 6 HA 0.06 0.16 0.34 -0.75 4.29 4.10 1x3qA16 GLU 6 HB2 0.09 -0.13 0.09 -0.04 2.09 2.09 1x3qA16 GLU 6 HB3 0.07 0.07 0.01 -0.04 1.99 2.09 1x3qA16 GLU 6 HG2 0.01 0.08 0.07 -0.04 2.34 2.46 1x3qA16 GLU 6 HG3 0.02 -0.06 0.13 -0.04 2.34 2.39 1x3qA16 TYR 7 H 0.08 -0.07 -0.30 -0.55 8.29 7.45 1x3qA16 TYR 7 HA 0.11 -0.06 0.24 -0.75 4.56 4.09 1x3qA16 TYR 7 HB2 0.08 0.34 -0.39 -0.04 3.06 3.05 1x3qA16 TYR 7 HB3 0.07 -0.03 0.29 -0.04 2.98 3.26 1x3qA16 TYR 7 HD2 0.07 -0.01 -0.00 -0.04 7.15 7.17 1x3qA16 TYR 7 HE2 0.15 -0.04 0.15 -0.04 6.85 7.06 1x3qA16 ALA 8 H 0.14 0.07 -0.13 -0.55 8.40 7.94 1x3qA16 ALA 8 HA 0.13 0.26 0.81 -0.75 4.34 4.78 1x3qA16 ALA 8 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1x3qA16 GLU 9 H 0.14 0.15 -0.24 -0.55 8.60 8.11 1x3qA16 GLU 9 HA 0.05 0.23 0.54 -0.75 4.29 4.36 1x3qA16 GLU 9 HB2 0.01 -0.42 -0.11 -0.04 2.09 1.52 1x3qA16 GLU 9 HB3 0.01 0.14 0.03 -0.04 1.99 2.12 1x3qA16 GLU 9 HG2 0.18 -0.10 -0.13 -0.04 2.34 2.25 1x3qA16 GLU 9 HG3 0.08 -0.23 -0.37 -0.04 2.34 1.77 1x3qA16 VAL 10 H 0.13 0.06 -0.22 -0.55 8.24 7.65 1x3qA16 VAL 10 HA 0.21 0.20 -0.57 -0.75 4.13 3.22 1x3qA16 VAL 10 HB 0.10 0.05 -0.15 -0.04 2.12 2.07 1x3qA16 VAL 10 HG13 0.07 0.03 -0.18 -0.04 0.97 0.85 1x3qA16 VAL 10 HG23 0.11 -0.04 0.13 -0.04 0.95 1.11 1x3qA16 ASP 11 H 0.09 -0.23 -0.29 -0.55 8.40 7.43 1x3qA16 ASP 11 HA 0.08 -0.04 0.29 -0.75 4.63 4.20 1x3qA16 ASP 11 HB2 0.08 0.23 0.50 -0.04 2.71 3.49 1x3qA16 ASP 11 HB3 0.04 0.12 -0.24 -0.04 2.70 2.58 1x3qA16 GLU 12 H -0.01 -0.04 -0.27 -0.55 8.60 7.73 1x3qA16 GLU 12 HA -0.12 0.28 0.84 -0.75 4.29 4.53 1x3qA16 GLU 12 HB2 -0.09 -0.05 0.13 -0.04 2.09 2.03 1x3qA16 GLU 12 HB3 -0.15 0.07 0.12 -0.04 1.99 2.00 1x3qA16 GLU 12 HG2 -0.02 0.03 -0.23 -0.04 2.34 2.08 1x3qA16 GLU 12 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.26 1x3qA16 ILE 13 H -0.20 0.14 -0.25 -0.55 8.25 7.39 1x3qA16 ILE 13 HA -0.22 -0.40 0.32 -0.75 4.18 3.13 1x3qA16 ILE 13 HB -0.07 0.06 -0.09 -0.04 1.89 1.75 1x3qA16 ILE 13 HG12 -0.37 0.21 0.01 -0.04 1.49 1.29 1x3qA16 ILE 13 HG13 -0.19 -0.01 -0.04 -0.04 1.21 0.93 1x3qA16 ILE 13 HG23 -0.12 0.02 -0.14 -0.04 0.93 0.65 1x3qA16 ILE 13 HD13 -0.21 0.02 -0.27 -0.04 0.88 0.38 1x3qA16 VAL 14 H -0.16 -0.50 0.04 -0.55 8.24 7.07 1x3qA16 VAL 14 HA 0.03 0.26 0.74 -0.75 4.13 4.40 1x3qA16 VAL 14 HB -0.05 -0.33 -0.77 -0.04 2.12 0.94 1x3qA16 VAL 14 HG13 -0.38 0.04 -0.09 -0.04 0.97 0.50 1x3qA16 VAL 14 HG23 0.23 0.03 -0.09 -0.04 0.95 1.07 1x3qA16 GLU 15 H -0.23 -0.38 0.09 -0.55 8.60 7.54 1x3qA16 GLU 15 HA -0.29 0.38 0.93 -0.75 4.29 4.56 1x3qA16 GLU 15 HB2 -0.33 -0.05 -0.05 -0.04 2.09 1.63 1x3qA16 GLU 15 HB3 -0.52 -0.02 0.07 -0.04 1.99 1.48 1x3qA16 GLU 15 HG2 -0.31 0.04 0.18 -0.04 2.34 2.20 1x3qA16 GLU 15 HG3 -0.34 0.15 0.08 -0.04 2.34 2.19 1x3qA16 LYS 16 H -0.41 0.37 0.18 -0.55 8.42 8.01 1x3qA16 LYS 16 HA -0.64 0.26 0.50 -0.75 4.32 3.69 1x3qA16 LYS 16 HB2 -0.83 -0.14 0.03 -0.04 1.87 0.89 1x3qA16 LYS 16 HB3 -0.08 0.24 -0.11 -0.04 1.79 1.79 1x3qA16 LYS 16 HG2 0.08 -0.05 -0.27 -0.04 1.46 1.19 1x3qA16 LYS 16 HG3 -0.11 0.09 -0.22 -0.04 1.46 1.18 1x3qA16 LYS 16 HD2 0.28 -0.10 -0.08 -0.04 1.69 1.75 1x3qA16 LYS 16 HD3 0.07 0.06 -0.10 -0.04 1.68 1.67 1x3qA16 LYS 16 HE2 -0.09 0.10 -0.62 -0.04 2.99 2.34 1x3qA16 LYS 16 HE3 -0.21 -0.14 -0.18 -0.04 2.99 2.42 1x3qA16 ARG 17 H -0.42 0.08 0.03 -0.55 8.46 7.60 1x3qA16 ARG 17 HA -0.09 -0.02 0.34 -0.75 4.34 3.82 1x3qA16 ARG 17 HB2 -0.04 0.01 0.04 -0.04 1.90 1.87 1x3qA16 ARG 17 HB3 -0.16 0.26 0.47 -0.04 1.80 2.33 1x3qA16 ARG 17 HG2 -0.60 -0.16 -0.69 -0.04 1.67 0.18 1x3qA16 ARG 17 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.63 1x3qA16 ARG 17 HD2 -0.50 -0.05 -0.06 -0.04 3.22 2.57 1x3qA16 ARG 17 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1x3qA16 GLY 18 H 0.00 0.17 -0.01 -0.55 8.43 8.05 1x3qA16 GLY 18 HA2 0.06 0.18 0.23 -0.51 4.01 3.98 1x3qA16 GLY 18 HA3 0.06 0.16 0.56 -0.51 4.01 4.27 1x3qA16 LYS 19 H 0.07 0.06 -0.60 -0.55 8.42 7.40 1x3qA16 LYS 19 HA 0.07 -0.03 0.28 -0.75 4.32 3.89 1x3qA16 LYS 19 HB2 0.09 -0.06 -0.18 -0.04 1.87 1.68 1x3qA16 LYS 19 HB3 0.05 0.26 0.22 -0.04 1.79 2.28 1x3qA16 LYS 19 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 1x3qA16 LYS 19 HG3 0.04 0.09 -0.13 -0.04 1.46 1.42 1x3qA16 LYS 19 HD2 0.04 0.07 -0.07 -0.04 1.69 1.69 1x3qA16 LYS 19 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.58 1x3qA16 LYS 19 HE2 0.06 -0.03 -0.05 -0.04 2.99 2.93 1x3qA16 LYS 19 HE3 0.11 -0.10 -0.08 -0.04 2.99 2.89 1x3qA16 GLY 20 H 0.04 0.37 0.24 -0.55 8.43 8.53 1x3qA16 GLY 20 HA2 0.03 0.04 0.35 -0.51 4.01 3.91 1x3qA16 GLY 20 HA3 0.03 0.08 0.30 -0.51 4.01 3.91 1x3qA16 LYS 21 H 0.04 0.02 -1.20 -0.55 8.42 6.72 1x3qA16 LYS 21 HA 0.03 0.18 0.67 -0.75 4.32 4.43 1x3qA16 LYS 21 HB2 0.03 -0.01 -0.04 -0.04 1.87 1.82 1x3qA16 LYS 21 HB3 0.03 0.02 0.13 -0.04 1.79 1.92 1x3qA16 LYS 21 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 1x3qA16 LYS 21 HG3 0.02 -0.08 -0.55 -0.04 1.46 0.81 1x3qA16 LYS 21 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1x3qA16 LYS 21 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1x3qA16 LYS 21 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1x3qA16 LYS 21 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1x3qA16 ASP 22 H 0.04 0.36 -0.14 -0.55 8.40 8.11 1x3qA16 ASP 22 HA 0.05 -0.12 0.47 -0.75 4.63 4.27 1x3qA16 ASP 22 HB2 0.02 0.33 0.16 -0.04 2.71 3.19 1x3qA16 ASP 22 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 1x3qA16 VAL 23 H 0.08 0.13 0.20 -0.55 8.24 8.10 1x3qA16 VAL 23 HA 0.06 0.37 0.70 -0.75 4.13 4.51 1x3qA16 VAL 23 HB 0.33 0.04 -0.15 -0.04 2.12 2.29 1x3qA16 VAL 23 HG13 0.07 0.08 -0.18 -0.04 0.97 0.89 1x3qA16 VAL 23 HG23 0.13 0.01 0.05 -0.04 0.95 1.10 1x3qA16 GLU 24 H -0.17 0.22 -0.04 -0.55 8.60 8.07 1x3qA16 GLU 24 HA 0.23 0.02 -0.42 -0.75 4.29 3.36 1x3qA16 GLU 24 HB2 0.22 0.04 -0.62 -0.04 2.09 1.69 1x3qA16 GLU 24 HB3 0.06 -0.17 -0.49 -0.04 1.99 1.35 1x3qA16 GLU 24 HG2 0.06 -0.01 -0.98 -0.04 2.34 1.38 1x3qA16 GLU 24 HG3 0.45 0.08 -0.32 -0.04 2.34 2.52 1x3qA16 TYR 25 H 0.28 0.60 0.11 -0.55 8.29 8.73 1x3qA16 TYR 25 HA -0.04 0.14 0.84 -0.75 4.56 4.75 1x3qA16 TYR 25 HB2 -0.09 0.30 0.25 -0.04 3.06 3.49 1x3qA16 TYR 25 HB3 -0.10 0.04 0.11 -0.04 2.98 2.98 1x3qA16 TYR 25 HD2 -0.01 0.06 -0.22 -0.04 7.15 6.94 1x3qA16 TYR 25 HE2 0.02 -0.15 -0.16 -0.04 6.85 6.51 1x3qA16 LEU 26 H -0.08 0.19 -0.12 -0.55 8.37 7.81 1x3qA16 LEU 26 HA -0.51 -0.05 0.48 -0.75 4.35 3.51 1x3qA16 LEU 26 HB2 -0.35 0.48 0.35 -0.04 1.64 2.07 1x3qA16 LEU 26 HB3 -0.17 -0.22 0.02 -0.04 1.64 1.22 1x3qA16 LEU 26 HG -2.97 -0.14 -0.05 -0.04 1.64 -1.56 1x3qA16 LEU 26 HD13 -1.27 0.00 0.07 -0.04 0.93 -0.31 1x3qA16 LEU 26 HD23 0.11 0.10 0.06 -0.04 0.89 1.11 1x3qA16 VAL 27 H -0.27 -0.19 0.16 -0.55 8.24 7.38 1x3qA16 VAL 27 HA 0.44 0.23 0.93 -0.75 4.13 4.98 1x3qA16 VAL 27 HB -0.18 -0.14 0.09 -0.04 2.12 1.85 1x3qA16 VAL 27 HG13 0.01 0.07 0.07 -0.04 0.97 1.08 1x3qA16 VAL 27 HG23 -0.17 -0.03 -0.21 -0.04 0.95 0.51 1x3qA16 ARG 28 H -0.12 -0.05 -0.14 -0.55 8.46 7.60 1x3qA16 ARG 28 HA 0.23 0.48 0.92 -0.75 4.34 5.21 1x3qA16 ARG 28 HB2 0.13 -0.21 -0.12 -0.04 1.90 1.65 1x3qA16 ARG 28 HB3 0.09 0.20 -0.18 -0.04 1.80 1.87 1x3qA16 ARG 28 HG2 -0.08 0.09 -0.52 -0.04 1.67 1.12 1x3qA16 ARG 28 HG3 -0.14 -0.44 -0.08 -0.04 1.67 0.97 1x3qA16 ARG 28 HD2 -0.52 0.00 0.05 -0.04 3.22 2.71 1x3qA16 ARG 28 HD3 -0.07 0.06 -0.02 -0.04 3.22 3.15 1x3qA16 TRP 29 H 0.54 -0.12 -0.02 -0.55 7.97 7.83 1x3qA16 TRP 29 HA 0.02 0.03 0.04 -0.75 4.62 3.96 1x3qA16 TRP 29 HB2 0.02 0.18 -0.04 -0.04 3.23 3.35 1x3qA16 TRP 29 HB3 0.02 -0.03 -0.04 -0.04 3.23 3.14 1x3qA16 TRP 29 HD1 0.03 0.10 0.00 -0.04 7.22 7.31 1x3qA16 TRP 29 HE1 0.04 0.10 -0.02 -0.04 10.20 10.28 1x3qA16 TRP 29 HE3 0.03 -0.22 -0.54 -0.04 7.59 6.83 1x3qA16 TRP 29 HZ2 0.07 0.35 -0.42 -0.04 7.44 7.40 1x3qA16 TRP 29 HZ3 0.07 -0.00 -0.25 -0.04 7.13 6.91 1x3qA16 TRP 29 HH2 0.18 -0.32 -0.00 -0.04 7.19 7.00 1x3qA16 LYS 30 H -1.05 -0.07 -0.09 -0.55 8.42 6.66 1x3qA16 LYS 30 HA -0.20 0.25 0.65 -0.75 4.32 4.26 1x3qA16 LYS 30 HB2 -0.44 0.02 0.16 -0.04 1.87 1.57 1x3qA16 LYS 30 HB3 -0.40 0.05 0.07 -0.04 1.79 1.47 1x3qA16 LYS 30 HG2 -2.05 -0.05 0.06 -0.04 1.46 -0.62 1x3qA16 LYS 30 HG3 -1.83 -0.08 0.07 -0.04 1.46 -0.42 1x3qA16 LYS 30 HD2 -0.38 0.05 0.02 -0.04 1.69 1.34 1x3qA16 LYS 30 HD3 -0.52 0.03 0.02 -0.04 1.68 1.17 1x3qA16 LYS 30 HE2 -0.42 -0.07 0.04 -0.04 2.99 2.51 1x3qA16 LYS 30 HE3 -0.31 0.06 0.04 -0.04 2.99 2.74 1x3qA16 ASP 31 H -0.65 -0.01 0.06 -0.55 8.40 7.25 1x3qA16 ASP 31 HA -0.22 -0.02 0.34 -0.75 4.63 3.97 1x3qA16 ASP 31 HB2 0.00 0.24 0.14 -0.04 2.71 3.05 1x3qA16 ASP 31 HB3 -0.32 -0.26 -0.11 -0.04 2.70 1.97 1x3qA16 GLY 32 H -0.03 0.18 0.04 -0.55 8.43 8.08 1x3qA16 GLY 32 HA2 -0.01 0.16 0.39 -0.51 4.01 4.04 1x3qA16 GLY 32 HA3 -0.03 0.04 0.38 -0.51 4.01 3.89 1x3qA16 GLY 33 H -0.02 0.05 0.14 -0.55 8.43 8.05 1x3qA16 GLY 33 HA2 0.01 0.22 0.72 -0.51 4.01 4.44 1x3qA16 GLY 33 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1x3qA16 ASP 34 H 0.01 -0.04 0.14 -0.55 8.40 7.96 1x3qA16 ASP 34 HA 0.06 0.28 0.81 -0.75 4.63 5.03 1x3qA16 ASP 34 HB2 0.05 -0.04 -0.03 -0.04 2.71 2.65 1x3qA16 ASP 34 HB3 0.11 0.04 0.11 -0.04 2.70 2.91 1x3qA16 CYS 35 H 0.21 0.20 0.14 -0.55 8.50 8.50 1x3qA16 CYS 35 HA 0.30 0.08 0.73 -0.75 4.58 4.94 1x3qA16 CYS 35 HB2 0.50 0.07 0.12 -0.04 2.97 3.62 1x3qA16 CYS 35 HB3 0.46 -0.11 0.06 -0.04 2.97 3.34 1x3qA16 GLU 36 H 0.63 0.12 0.15 -0.55 8.60 8.95 1x3qA16 GLU 36 HA 0.15 0.26 0.81 -0.75 4.29 4.76 1x3qA16 GLU 36 HB2 0.19 -0.04 0.03 -0.04 2.09 2.22 1x3qA16 GLU 36 HB3 0.06 0.05 0.12 -0.04 1.99 2.18 1x3qA16 GLU 36 HG2 -0.24 -0.03 0.03 -0.04 2.34 2.06 1x3qA16 GLU 36 HG3 -0.32 -0.04 0.02 -0.04 2.34 1.95 1x3qA16 TRP 37 H 1.01 -0.06 -0.13 -0.55 7.97 8.24 1x3qA16 TRP 37 HA -0.13 0.03 0.46 -0.75 4.62 4.23 1x3qA16 TRP 37 HB2 -0.18 -0.24 -0.21 -0.04 3.23 2.56 1x3qA16 TRP 37 HB3 -0.04 -0.04 -0.16 -0.04 3.23 2.95 1x3qA16 TRP 37 HD1 -0.16 -0.14 -0.68 -0.04 7.22 6.19 1x3qA16 TRP 37 HE1 -0.11 0.13 -0.12 -0.04 10.20 10.05 1x3qA16 TRP 37 HE3 0.10 -0.23 -0.31 -0.04 7.59 7.11 1x3qA16 TRP 37 HZ2 -0.03 0.07 -0.06 -0.04 7.44 7.38 1x3qA16 TRP 37 HZ3 0.03 0.04 0.01 -0.04 7.13 7.17 1x3qA16 TRP 37 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.15 1x3qA16 VAL 38 H 0.01 0.20 0.18 -0.55 8.24 8.09 1x3qA16 VAL 38 HA -0.27 0.14 0.68 -0.75 4.13 3.92 1x3qA16 VAL 38 HB 0.04 -0.04 -0.01 -0.04 2.12 2.07 1x3qA16 VAL 38 HG13 -0.07 -0.02 0.05 -0.04 0.97 0.89 1x3qA16 VAL 38 HG23 0.00 0.08 -0.23 -0.04 0.95 0.77 1x3qA16 LYS 39 H -0.04 0.16 0.09 -0.55 8.42 8.08 1x3qA16 LYS 39 HA 0.07 0.03 0.48 -0.75 4.32 4.14 1x3qA16 LYS 39 HB2 0.25 0.22 -0.19 -0.04 1.87 2.11 1x3qA16 LYS 39 HB3 0.26 -0.23 0.03 -0.04 1.79 1.81 1x3qA16 LYS 39 HG2 0.05 -0.00 0.08 -0.04 1.46 1.54 1x3qA16 LYS 39 HG3 0.05 0.03 -0.05 -0.04 1.46 1.44 1x3qA16 LYS 39 HD2 0.04 0.06 -0.07 -0.04 1.69 1.68 1x3qA16 LYS 39 HD3 -0.07 -0.06 -0.01 -0.04 1.68 1.49 1x3qA16 LYS 39 HE2 -0.05 0.04 -0.02 -0.04 2.99 2.92 1x3qA16 LYS 39 HE3 -0.19 0.04 -0.01 -0.04 2.99 2.79 1x3qA16 GLY 40 H 0.12 0.06 0.18 -0.55 8.43 8.25 1x3qA16 GLY 40 HA2 0.31 0.32 0.75 -0.51 4.01 4.88 1x3qA16 GLY 40 HA3 0.31 0.00 -0.11 -0.51 4.01 3.70 1x3qA16 VAL 41 H 0.11 0.18 0.15 -0.55 8.24 8.12 1x3qA16 VAL 41 HA 0.02 -0.03 0.40 -0.75 4.13 3.77 1x3qA16 VAL 41 HB 0.05 0.01 0.18 -0.04 2.12 2.32 1x3qA16 VAL 41 HG13 0.07 -0.03 0.04 -0.04 0.97 1.02 1x3qA16 VAL 41 HG23 0.03 0.04 0.04 -0.04 0.95 1.02 1x3qA16 HIS 42 H 0.14 -0.09 -0.38 -0.55 8.41 7.54 1x3qA16 HIS 42 HA -0.00 0.19 0.60 -0.75 4.63 4.66 1x3qA16 HIS 42 HB2 0.00 0.06 0.04 -0.04 3.26 3.33 1x3qA16 HIS 42 HB3 0.01 -0.14 0.05 -0.04 3.20 3.07 1x3qA16 HIS 42 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 1x3qA16 HIS 42 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 1x3qA16 VAL 43 H -0.03 -0.20 -0.53 -0.55 8.24 6.93 1x3qA16 VAL 43 HA -0.37 0.17 0.67 -0.75 4.13 3.84 1x3qA16 VAL 43 HB 0.01 -0.00 0.24 -0.04 2.12 2.33 1x3qA16 VAL 43 HG13 -0.17 -0.03 0.27 -0.04 0.97 0.99 1x3qA16 VAL 43 HG23 -0.15 -0.06 0.00 -0.04 0.95 0.70 1x3qA16 ALA 44 H -0.13 0.23 -0.77 -0.55 8.40 7.19 1x3qA16 ALA 44 HA -0.13 -0.01 0.29 -0.75 4.34 3.73 1x3qA16 ALA 44 HB3 -0.17 -0.00 -0.05 -0.04 1.41 1.15 1x3qA16 GLU 45 H -0.11 0.20 -0.13 -0.55 8.60 8.01 1x3qA16 GLU 45 HA -0.36 0.07 0.16 -0.75 4.29 3.40 1x3qA16 GLU 45 HB2 0.09 -0.21 -0.48 -0.04 2.09 1.45 1x3qA16 GLU 45 HB3 -0.03 0.05 0.02 -0.04 1.99 1.99 1x3qA16 GLU 45 HG2 0.01 0.03 -0.10 -0.04 2.34 2.23 1x3qA16 GLU 45 HG3 0.19 -0.01 -0.25 -0.04 2.34 2.23 1x3qA16 ASP 46 H -0.12 0.18 0.01 -0.55 8.40 7.92 1x3qA16 ASP 46 HA -0.10 0.08 0.39 -0.75 4.63 4.24 1x3qA16 ASP 46 HB2 -0.03 0.08 0.08 -0.04 2.71 2.80 1x3qA16 ASP 46 HB3 -0.02 0.00 0.07 -0.04 2.70 2.71 1x3qA16 VAL 47 H -0.24 -0.03 -0.91 -0.55 8.24 6.50 1x3qA16 VAL 47 HA -0.08 0.17 0.52 -0.75 4.13 3.98 1x3qA16 VAL 47 HB -0.17 0.02 -0.04 -0.04 2.12 1.89 1x3qA16 VAL 47 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.82 1x3qA16 VAL 47 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 1x3qA16 ALA 48 H -0.47 0.38 -0.19 -0.55 8.40 7.56 1x3qA16 ALA 48 HA -0.09 0.15 0.57 -0.75 4.34 4.21 1x3qA16 ALA 48 HB3 -0.30 0.08 0.13 -0.04 1.41 1.27 1x3qA16 LYS 49 H -0.41 0.36 -0.13 -0.55 8.42 7.68 1x3qA16 LYS 49 HA 0.37 0.01 0.37 -0.75 4.32 4.32 1x3qA16 LYS 49 HB2 0.21 0.01 -0.04 -0.04 1.87 2.01 1x3qA16 LYS 49 HB3 0.31 0.04 0.02 -0.04 1.79 2.11 1x3qA16 LYS 49 HG2 0.04 -0.08 -0.02 -0.04 1.46 1.35 1x3qA16 LYS 49 HG3 -0.02 0.04 0.03 -0.04 1.46 1.47 1x3qA16 LYS 49 HD2 0.05 0.08 -0.39 -0.04 1.69 1.39 1x3qA16 LYS 49 HD3 0.08 -0.01 -0.19 -0.04 1.68 1.51 1x3qA16 LYS 49 HE2 0.03 0.04 -0.07 -0.04 2.99 2.94 1x3qA16 LYS 49 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.88 1x3qA16 ASP 50 H 0.02 0.27 -0.29 -0.55 8.40 7.85 1x3qA16 ASP 50 HA 0.05 0.05 0.27 -0.75 4.63 4.25 1x3qA16 ASP 50 HB2 0.02 0.09 -0.02 -0.04 2.71 2.76 1x3qA16 ASP 50 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1x3qA16 TYR 51 H 0.15 0.07 -0.79 -0.55 8.29 7.18 1x3qA16 TYR 51 HA -0.01 0.05 0.39 -0.75 4.56 4.24 1x3qA16 TYR 51 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 1x3qA16 TYR 51 HB3 0.02 0.21 0.14 -0.04 2.98 3.31 1x3qA16 TYR 51 HD2 0.03 -0.01 -0.25 -0.04 7.15 6.89 1x3qA16 TYR 51 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.71 1x3qA16 GLU 52 H 0.31 0.43 -0.05 -0.55 8.60 8.74 1x3qA16 GLU 52 HA 0.29 0.10 0.89 -0.75 4.29 4.81 1x3qA16 GLU 52 HB2 0.51 0.08 -0.11 -0.04 2.09 2.52 1x3qA16 GLU 52 HB3 0.20 -0.02 -0.11 -0.04 1.99 2.03 1x3qA16 GLU 52 HG2 0.25 -0.24 0.04 -0.04 2.34 2.35 1x3qA16 GLU 52 HG3 -0.13 0.32 0.10 -0.04 2.34 2.59 1x3qA16 ASP 53 H 0.17 0.21 0.07 -0.55 8.40 8.30 1x3qA16 ASP 53 HA 0.09 0.01 0.14 -0.75 4.63 4.11 1x3qA16 ASP 53 HB2 0.14 -0.17 0.08 -0.04 2.71 2.72 1x3qA16 ASP 53 HB3 0.10 0.07 -0.13 -0.04 2.70 2.70 1x3qA16 GLY 54 H 0.09 0.08 -0.91 -0.55 8.43 7.14 1x3qA16 GLY 54 HA2 0.11 0.07 0.55 -0.51 4.01 4.23 1x3qA16 GLY 54 HA3 0.07 0.00 0.17 -0.51 4.01 3.74 1x3qA16 LEU 55 H 0.09 0.05 -0.14 -0.55 8.37 7.82 1x3qA16 LEU 55 HA 0.08 0.04 0.43 -0.75 4.35 4.14 1x3qA16 LEU 55 HB2 0.16 0.04 0.38 -0.04 1.64 2.17 1x3qA16 LEU 55 HB3 0.14 -0.16 0.20 -0.04 1.64 1.78 1x3qA16 LEU 55 HG 0.07 -0.06 0.11 -0.04 1.64 1.72 1x3qA16 LEU 55 HD13 -0.03 0.03 0.05 -0.04 0.93 0.93 1x3qA16 LEU 55 HD23 -0.18 0.04 0.16 -0.04 0.89 0.86 1x3qA16 GLU 56 H 0.21 0.09 0.07 -0.55 8.60 8.42 1x3qA16 GLU 56 HA -0.12 0.13 0.41 -0.75 4.29 3.96 1x3qA16 GLU 56 HB2 0.27 -0.19 0.20 -0.04 2.09 2.33 1x3qA16 GLU 56 HB3 0.01 -0.04 0.20 -0.04 1.99 2.12 1x3qA16 GLU 56 HG2 -0.11 0.02 0.18 -0.04 2.34 2.39 1x3qA16 GLU 56 HG3 -0.07 0.34 0.31 -0.04 2.34 2.88 1x3qA16 TYR 57 H -0.07 0.52 -0.83 -0.55 8.29 7.35 1x3qA16 TYR 57 HA 0.00 0.04 0.02 -0.75 4.56 3.87 1x3qA16 TYR 57 HB2 0.00 -0.12 0.05 -0.04 3.06 2.95 1x3qA16 TYR 57 HB3 0.02 0.23 0.00 -0.04 2.98 3.19 1x3qA16 TYR 57 HD2 0.01 0.12 0.01 -0.04 7.15 7.25 1x3qA16 TYR 57 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.77