============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 21.163 5.809 -3.243 -99.200 -91.000 PHE 12 1.000 19.944 10.368 -0.531 -99.200 -91.000 TRP 23 1.040 5.720 3.364 0.303 -99.200 -91.000 TRP6 23 1.020 4.624 1.285 0.168 -99.200 -91.000 HIS 24 0.900 12.618 0.938 -3.667 -99.200 -91.000 HIS 42 0.900 0.218 4.516 -1.559 -99.200 -91.000 HIS 45 0.900 -4.037 -5.866 3.075 -99.200 -91.000 TYR 50 0.840 -3.722 -3.265 -2.476 -99.200 -91.000 HIS 53 0.900 -11.780 4.443 2.088 -99.200 -91.000 TYR 56 0.840 -6.608 -0.410 3.510 -99.200 -91.000 PHE 60 1.000 -7.669 -6.028 1.317 -99.200 -91.000 PHE 65 1.000 -10.348 -18.386 -2.051 -99.200 -91.000 HIS 73 0.900 -19.023 -38.641 7.483 -99.200 -91.000 PHE 75 1.000 -11.823 -42.115 11.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA44 PRO 1 HA -0.10 -0.20 0.23 -0.51 4.44 3.86 1imlA44 PRO 1 HB2 -0.08 0.01 0.02 -0.04 2.28 2.19 1imlA44 PRO 1 HB3 -0.05 -0.04 0.06 -0.04 2.02 1.94 1imlA44 PRO 1 HG2 -0.09 0.06 -0.02 -0.04 2.03 1.95 1imlA44 PRO 1 HG3 -0.06 -0.01 0.00 -0.04 2.03 1.92 1imlA44 PRO 1 HD2 -0.06 -0.01 0.02 -0.04 3.68 3.59 1imlA44 PRO 1 HD3 -0.05 0.01 0.04 -0.04 3.65 3.61 1imlA44 LYS 2 H -0.10 0.16 0.11 -0.55 8.42 8.03 1imlA44 LYS 2 HA -0.09 -0.15 0.49 -0.75 4.32 3.81 1imlA44 LYS 2 HB2 -0.08 -0.03 0.16 -0.04 1.87 1.87 1imlA44 LYS 2 HB3 -0.11 0.06 -0.04 -0.04 1.79 1.66 1imlA44 LYS 2 HG2 -0.04 0.20 0.04 -0.04 1.46 1.63 1imlA44 LYS 2 HG3 -0.03 -0.18 0.12 -0.04 1.46 1.33 1imlA44 LYS 2 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1imlA44 LYS 2 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 1imlA44 LYS 2 HE2 -0.02 0.06 -0.13 -0.04 2.99 2.86 1imlA44 LYS 2 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.77 1imlA44 CYS 3 H -0.11 0.24 0.26 -0.55 8.50 8.35 1imlA44 CYS 3 HA -0.35 0.44 0.41 -0.75 4.58 4.33 1imlA44 CYS 3 HB2 -0.37 0.05 0.05 -0.04 2.97 2.65 1imlA44 CYS 3 HB3 0.08 -0.26 0.20 -0.04 2.97 2.94 1imlA44 PRO 4 HA -0.26 0.13 0.50 -0.51 4.44 4.30 1imlA44 PRO 4 HB2 -0.60 -0.07 -0.15 -0.04 2.28 1.41 1imlA44 PRO 4 HB3 -0.49 0.02 0.06 -0.04 2.02 1.56 1imlA44 PRO 4 HG2 -4.44 -0.01 -0.04 -0.04 2.03 -2.50 1imlA44 PRO 4 HG3 -1.22 0.11 0.02 -0.04 2.03 0.90 1imlA44 PRO 4 HD2 -1.10 -0.12 0.16 -0.04 3.68 2.58 1imlA44 PRO 4 HD3 -0.96 0.67 0.25 -0.04 3.65 3.57 1imlA44 LYS 5 H 0.05 -0.02 -0.31 -0.55 8.42 7.59 1imlA44 LYS 5 HA 0.23 0.28 0.38 -0.75 4.32 4.46 1imlA44 LYS 5 HB2 0.53 -0.10 0.03 -0.04 1.87 2.28 1imlA44 LYS 5 HB3 0.24 -0.03 -0.05 -0.04 1.79 1.91 1imlA44 LYS 5 HG2 0.32 0.01 -0.13 -0.04 1.46 1.62 1imlA44 LYS 5 HG3 0.24 -0.01 -0.11 -0.04 1.46 1.54 1imlA44 LYS 5 HD2 0.11 0.10 0.05 -0.04 1.69 1.91 1imlA44 LYS 5 HD3 0.14 -0.08 -0.06 -0.04 1.68 1.63 1imlA44 LYS 5 HE2 0.11 -0.07 -0.11 -0.04 2.99 2.87 1imlA44 LYS 5 HE3 0.15 0.17 0.06 -0.04 2.99 3.33 1imlA44 CYS 6 H 0.17 -0.06 0.03 -0.55 8.50 8.09 1imlA44 CYS 6 HA 0.08 0.27 0.60 -0.75 4.58 4.78 1imlA44 CYS 6 HB2 0.05 0.07 -0.03 -0.04 2.97 3.02 1imlA44 CYS 6 HB3 0.11 0.02 -0.02 -0.04 2.97 3.04 1imlA44 ASP 7 H 0.06 -0.00 -0.12 -0.55 8.40 7.79 1imlA44 ASP 7 HA 0.01 0.13 0.28 -0.75 4.63 4.30 1imlA44 ASP 7 HB2 0.01 0.03 -0.35 -0.04 2.71 2.37 1imlA44 ASP 7 HB3 0.01 0.08 0.34 -0.04 2.70 3.09 1imlA44 LYS 8 H 0.13 0.04 0.12 -0.55 8.42 8.16 1imlA44 LYS 8 HA 0.04 0.26 0.73 -0.75 4.32 4.60 1imlA44 LYS 8 HB2 0.05 -0.02 -0.14 -0.04 1.87 1.71 1imlA44 LYS 8 HB3 0.18 0.03 -0.07 -0.04 1.79 1.89 1imlA44 LYS 8 HG2 0.00 -0.10 0.15 -0.04 1.46 1.47 1imlA44 LYS 8 HG3 -0.01 0.13 0.08 -0.04 1.46 1.62 1imlA44 LYS 8 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 1imlA44 LYS 8 HD3 -0.14 0.00 -0.04 -0.04 1.68 1.46 1imlA44 LYS 8 HE2 -0.18 0.05 0.00 -0.04 2.99 2.82 1imlA44 LYS 8 HE3 -0.10 0.01 0.04 -0.04 2.99 2.89 1imlA44 GLU 9 H 0.08 0.23 0.15 -0.55 8.60 8.51 1imlA44 GLU 9 HA 0.03 0.10 0.94 -0.75 4.29 4.60 1imlA44 GLU 9 HB2 0.04 0.08 -0.23 -0.04 2.09 1.94 1imlA44 GLU 9 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1imlA44 GLU 9 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1imlA44 GLU 9 HG3 0.04 -0.02 0.05 -0.04 2.34 2.37 1imlA44 VAL 10 H -0.01 0.17 -0.10 -0.55 8.24 7.75 1imlA44 VAL 10 HA 0.31 0.01 0.06 -0.75 4.13 3.75 1imlA44 VAL 10 HB -0.13 0.23 -0.01 -0.04 2.12 2.17 1imlA44 VAL 10 HG13 -0.02 0.05 -0.15 -0.04 0.97 0.81 1imlA44 VAL 10 HG23 -0.78 -0.01 -0.31 -0.04 0.95 -0.19 1imlA44 TYR 11 H 0.25 0.07 0.09 -0.55 8.29 8.14 1imlA44 TYR 11 HA -0.33 0.16 0.65 -0.75 4.56 4.28 1imlA44 TYR 11 HB2 -0.02 0.06 0.12 -0.04 3.06 3.18 1imlA44 TYR 11 HB3 -0.02 -0.08 0.05 -0.04 2.98 2.88 1imlA44 TYR 11 HD2 -0.02 -0.01 -0.00 -0.04 7.15 7.07 1imlA44 TYR 11 HE2 0.04 0.02 0.00 -0.04 6.85 6.87 1imlA44 PHE 12 H -0.25 0.12 0.08 -0.55 8.34 7.74 1imlA44 PHE 12 HA -0.00 0.20 0.27 -0.75 4.62 4.33 1imlA44 PHE 12 HB2 0.03 -0.14 0.24 -0.04 3.15 3.24 1imlA44 PHE 12 HB3 -0.01 0.08 0.07 -0.04 3.06 3.17 1imlA44 PHE 12 HD2 -0.13 0.01 0.03 -0.04 7.28 7.15 1imlA44 PHE 12 HE2 -0.20 0.02 -0.00 -0.04 7.38 7.16 1imlA44 PHE 12 HZ -0.16 0.02 -0.00 -0.04 7.32 7.14 1imlA44 ALA 13 H 0.31 0.15 0.12 -0.55 8.40 8.43 1imlA44 ALA 13 HA 0.13 0.12 0.02 -0.75 4.34 3.86 1imlA44 ALA 13 HB3 0.11 0.02 0.09 -0.04 1.41 1.60 1imlA44 GLU 14 H 0.16 0.04 -0.86 -0.55 8.60 7.40 1imlA44 GLU 14 HA 0.09 0.20 0.84 -0.75 4.29 4.66 1imlA44 GLU 14 HB2 0.16 -0.02 -0.03 -0.04 2.09 2.16 1imlA44 GLU 14 HB3 0.10 -0.04 0.21 -0.04 1.99 2.22 1imlA44 GLU 14 HG2 0.14 -0.10 -0.10 -0.04 2.34 2.23 1imlA44 GLU 14 HG3 0.07 0.02 -0.02 -0.04 2.34 2.37 1imlA44 ARG 15 H 0.11 0.25 -0.28 -0.55 8.46 7.99 1imlA44 ARG 15 HA 0.10 0.25 0.75 -0.75 4.34 4.68 1imlA44 ARG 15 HB2 0.07 -0.12 -0.04 -0.04 1.90 1.77 1imlA44 ARG 15 HB3 0.08 0.32 0.18 -0.04 1.80 2.34 1imlA44 ARG 15 HG2 0.10 0.01 0.06 -0.04 1.67 1.81 1imlA44 ARG 15 HG3 0.08 -0.12 -0.25 -0.04 1.67 1.34 1imlA44 ARG 15 HD2 0.09 -0.03 -0.05 -0.04 3.22 3.19 1imlA44 ARG 15 HD3 0.15 -0.06 0.02 -0.04 3.22 3.30 1imlA44 VAL 16 H 0.13 0.45 0.09 -0.55 8.24 8.36 1imlA44 VAL 16 HA 0.09 0.03 0.48 -0.75 4.13 3.98 1imlA44 VAL 16 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 1imlA44 VAL 16 HG13 0.03 0.01 -0.31 -0.04 0.97 0.66 1imlA44 VAL 16 HG23 0.01 0.01 -0.23 -0.04 0.95 0.70 1imlA44 THR 17 H 0.11 0.15 0.08 -0.55 8.28 8.07 1imlA44 THR 17 HA 0.25 0.08 0.84 -0.75 4.39 4.80 1imlA44 THR 17 HB 0.08 -0.01 0.06 -0.04 4.32 4.40 1imlA44 THR 17 HG23 0.06 -0.01 -0.16 -0.04 1.22 1.07 1imlA44 SER 18 H 0.32 0.30 -0.08 -0.55 8.46 8.45 1imlA44 SER 18 HA 0.13 0.00 0.45 -0.75 4.49 4.32 1imlA44 SER 18 HB2 0.18 0.22 -0.35 -0.04 3.95 3.96 1imlA44 SER 18 HB3 0.36 -0.06 -0.11 -0.04 3.93 4.08 1imlA44 LEU 19 H 0.05 0.21 0.13 -0.55 8.37 8.22 1imlA44 LEU 19 HA 0.01 0.05 0.29 -0.75 4.35 3.95 1imlA44 LEU 19 HB2 0.21 0.27 -0.05 -0.04 1.64 2.03 1imlA44 LEU 19 HB3 0.04 0.02 0.20 -0.04 1.64 1.86 1imlA44 LEU 19 HG 0.06 -0.11 0.02 -0.04 1.64 1.58 1imlA44 LEU 19 HD13 -0.09 0.01 0.13 -0.04 0.93 0.94 1imlA44 LEU 19 HD23 -0.01 0.04 -0.35 -0.04 0.89 0.53 1imlA44 GLY 20 H 0.05 0.01 -0.37 -0.55 8.43 7.57 1imlA44 GLY 20 HA2 0.00 -0.04 0.15 -0.51 4.01 3.62 1imlA44 GLY 20 HA3 -0.02 0.08 0.31 -0.51 4.01 3.88 1imlA44 LYS 21 H -0.04 0.29 -0.68 -0.55 8.42 7.44 1imlA44 LYS 21 HA -0.14 -0.01 0.52 -0.75 4.32 3.94 1imlA44 LYS 21 HB2 -0.22 0.02 -0.09 -0.04 1.87 1.54 1imlA44 LYS 21 HB3 -0.41 0.13 0.06 -0.04 1.79 1.52 1imlA44 LYS 21 HG2 -0.16 -0.09 0.14 -0.04 1.46 1.31 1imlA44 LYS 21 HG3 -0.13 0.06 0.06 -0.04 1.46 1.41 1imlA44 LYS 21 HD2 -0.16 -0.03 -0.02 -0.04 1.69 1.44 1imlA44 LYS 21 HD3 -0.24 0.09 -0.03 -0.04 1.68 1.45 1imlA44 LYS 21 HE2 -0.10 -0.02 0.02 -0.04 2.99 2.85 1imlA44 LYS 21 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1imlA44 ASP 22 H -0.15 0.01 0.04 -0.55 8.40 7.76 1imlA44 ASP 22 HA 0.09 -0.09 0.54 -0.75 4.63 4.42 1imlA44 ASP 22 HB2 -0.08 0.22 0.03 -0.04 2.71 2.83 1imlA44 ASP 22 HB3 0.04 -0.03 0.03 -0.04 2.70 2.69 1imlA44 TRP 23 H 0.28 0.57 0.32 -0.55 7.97 8.60 1imlA44 TRP 23 HA -0.20 0.04 0.86 -0.75 4.62 4.58 1imlA44 TRP 23 HB2 -0.01 0.09 -0.13 -0.04 3.23 3.14 1imlA44 TRP 23 HB3 -0.03 -0.13 0.01 -0.04 3.23 3.03 1imlA44 TRP 23 HD1 0.02 0.02 -0.07 -0.04 7.22 7.15 1imlA44 TRP 23 HE1 0.01 0.16 0.05 -0.04 10.20 10.38 1imlA44 TRP 23 HE3 0.01 -0.12 -0.06 -0.04 7.59 7.37 1imlA44 TRP 23 HZ2 -0.02 -0.05 -0.20 -0.04 7.44 7.13 1imlA44 TRP 23 HZ3 0.01 0.01 -0.29 -0.04 7.13 6.82 1imlA44 TRP 23 HH2 -0.00 -0.12 -0.20 -0.04 7.19 6.82 1imlA44 HIS 24 H 0.11 0.02 0.15 -0.55 8.41 8.14 1imlA44 HIS 24 HA 0.11 0.31 0.66 -0.75 4.63 4.96 1imlA44 HIS 24 HB2 0.10 -0.07 0.10 -0.04 3.26 3.35 1imlA44 HIS 24 HB3 0.06 0.04 0.11 -0.04 3.20 3.37 1imlA44 HIS 24 HD2 0.06 0.03 -0.13 -0.04 6.97 6.89 1imlA44 HIS 24 HE1 0.02 -0.11 -0.20 -0.04 7.75 7.41 1imlA44 ARG 25 H 0.17 0.46 0.31 -0.55 8.46 8.84 1imlA44 ARG 25 HA 0.05 0.08 0.32 -0.75 4.34 4.04 1imlA44 ARG 25 HB2 0.08 -0.00 0.04 -0.04 1.90 1.98 1imlA44 ARG 25 HB3 0.07 -0.05 0.22 -0.04 1.80 1.99 1imlA44 ARG 25 HG2 0.04 -0.01 0.03 -0.04 1.67 1.69 1imlA44 ARG 25 HG3 0.03 -0.01 -0.14 -0.04 1.67 1.51 1imlA44 ARG 25 HD2 0.02 0.01 0.05 -0.04 3.22 3.25 1imlA44 ARG 25 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 1imlA44 PRO 26 HA 0.02 0.11 0.24 -0.51 4.44 4.30 1imlA44 PRO 26 HB2 0.03 0.06 -0.14 -0.04 2.28 2.18 1imlA44 PRO 26 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1imlA44 PRO 26 HG2 0.03 0.00 -0.02 -0.04 2.03 2.01 1imlA44 PRO 26 HG3 0.02 0.05 0.04 -0.04 2.03 2.09 1imlA44 PRO 26 HD2 0.13 -0.07 0.12 -0.04 3.68 3.82 1imlA44 PRO 26 HD3 0.06 0.12 0.17 -0.04 3.65 3.96 1imlA44 CYS 27 H 0.12 0.02 -0.66 -0.55 8.50 7.42 1imlA44 CYS 27 HA 0.07 0.11 0.38 -0.75 4.58 4.38 1imlA44 CYS 27 HB2 0.24 0.01 0.09 -0.04 2.97 3.26 1imlA44 CYS 27 HB3 0.21 0.00 -0.14 -0.04 2.97 3.00 1imlA44 LEU 28 H -0.03 0.37 -0.09 -0.55 8.37 8.07 1imlA44 LEU 28 HA -0.34 0.03 0.36 -0.75 4.35 3.65 1imlA44 LEU 28 HB2 -0.28 0.06 0.07 -0.04 1.64 1.44 1imlA44 LEU 28 HB3 -0.30 0.01 0.17 -0.04 1.64 1.48 1imlA44 LEU 28 HG -1.11 -0.02 -0.16 -0.04 1.64 0.30 1imlA44 LEU 28 HD13 -1.70 -0.00 -0.14 -0.04 0.93 -0.95 1imlA44 LEU 28 HD23 -0.68 -0.02 -0.15 -0.04 0.89 0.00 1imlA44 LYS 29 H -0.15 0.42 0.43 -0.55 8.42 8.57 1imlA44 LYS 29 HA -0.15 0.05 0.92 -0.75 4.32 4.38 1imlA44 LYS 29 HB2 -0.02 0.10 -0.03 -0.04 1.87 1.87 1imlA44 LYS 29 HB3 -0.03 -0.11 0.03 -0.04 1.79 1.63 1imlA44 LYS 29 HG2 -0.07 0.05 -0.29 -0.04 1.46 1.11 1imlA44 LYS 29 HG3 -0.04 0.10 -0.32 -0.04 1.46 1.17 1imlA44 LYS 29 HD2 -0.02 0.02 -0.13 -0.04 1.69 1.53 1imlA44 LYS 29 HD3 -0.02 -0.05 -0.20 -0.04 1.68 1.37 1imlA44 LYS 29 HE2 -0.03 -0.10 -0.21 -0.04 2.99 2.61 1imlA44 LYS 29 HE3 -0.04 0.01 -0.14 -0.04 2.99 2.78 1imlA44 CYS 30 H -0.03 0.54 0.33 -0.55 8.50 8.79 1imlA44 CYS 30 HA 0.16 0.14 0.52 -0.75 4.58 4.64 1imlA44 CYS 30 HB2 0.03 0.13 0.27 -0.04 2.97 3.36 1imlA44 CYS 30 HB3 0.04 -0.20 0.17 -0.04 2.97 2.94 1imlA44 GLU 31 H 0.22 -0.16 0.21 -0.55 8.60 8.33 1imlA44 GLU 31 HA 0.04 0.17 0.50 -0.75 4.29 4.24 1imlA44 GLU 31 HB2 0.47 0.13 -0.28 -0.04 2.09 2.37 1imlA44 GLU 31 HB3 -0.19 -0.01 -0.02 -0.04 1.99 1.73 1imlA44 GLU 31 HG2 0.07 0.02 0.13 -0.04 2.34 2.51 1imlA44 GLU 31 HG3 0.19 0.05 0.01 -0.04 2.34 2.55 1imlA44 LYS 32 H -0.02 -0.31 0.19 -0.55 8.42 7.73 1imlA44 LYS 32 HA -0.19 0.34 0.88 -0.75 4.32 4.60 1imlA44 LYS 32 HB2 -0.12 -0.22 0.03 -0.04 1.87 1.52 1imlA44 LYS 32 HB3 -0.10 0.01 -0.04 -0.04 1.79 1.62 1imlA44 LYS 32 HG2 -0.63 0.11 -0.15 -0.04 1.46 0.74 1imlA44 LYS 32 HG3 -0.33 0.10 -0.06 -0.04 1.46 1.12 1imlA44 LYS 32 HD2 -0.30 -0.04 0.06 -0.04 1.69 1.37 1imlA44 LYS 32 HD3 -0.19 -0.03 0.12 -0.04 1.68 1.54 1imlA44 LYS 32 HE2 -0.25 -0.00 0.05 -0.04 2.99 2.74 1imlA44 LYS 32 HE3 -0.23 0.07 0.16 -0.04 2.99 2.95 1imlA44 CYS 33 H -0.01 -0.34 0.21 -0.55 8.50 7.81 1imlA44 CYS 33 HA -0.03 0.34 0.82 -0.75 4.58 4.96 1imlA44 CYS 33 HB2 -0.00 0.11 -0.04 -0.04 2.97 3.00 1imlA44 CYS 33 HB3 -0.00 0.04 0.02 -0.04 2.97 2.99 1imlA44 GLY 34 H 0.00 -0.23 0.15 -0.55 8.43 7.80 1imlA44 GLY 34 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 1imlA44 GLY 34 HA3 -0.01 0.29 0.83 -0.51 4.01 4.61 1imlA44 LYS 35 H -0.00 -0.09 0.24 -0.55 8.42 8.01 1imlA44 LYS 35 HA -0.02 0.26 0.91 -0.75 4.32 4.71 1imlA44 LYS 35 HB2 -0.00 -0.19 -0.05 -0.04 1.87 1.59 1imlA44 LYS 35 HB3 -0.01 0.18 0.02 -0.04 1.79 1.93 1imlA44 LYS 35 HG2 -0.00 0.06 -0.63 -0.04 1.46 0.84 1imlA44 LYS 35 HG3 0.00 -0.03 -0.13 -0.04 1.46 1.26 1imlA44 LYS 35 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.72 1imlA44 LYS 35 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.66 1imlA44 LYS 35 HE2 0.00 0.01 -0.02 -0.04 2.99 2.93 1imlA44 LYS 35 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1imlA44 THR 36 H -0.03 0.15 0.20 -0.55 8.28 8.05 1imlA44 THR 36 HA -0.10 0.26 0.92 -0.75 4.39 4.71 1imlA44 THR 36 HB -0.05 -0.02 0.02 -0.04 4.32 4.23 1imlA44 THR 36 HG23 -0.07 0.05 0.10 -0.04 1.22 1.26 1imlA44 LEU 37 H -0.20 0.43 0.25 -0.55 8.37 8.30 1imlA44 LEU 37 HA -0.07 0.12 0.73 -0.75 4.35 4.37 1imlA44 LEU 37 HB2 -0.79 0.18 -0.04 -0.04 1.64 0.95 1imlA44 LEU 37 HB3 -0.15 -0.29 0.06 -0.04 1.64 1.22 1imlA44 LEU 37 HG -0.22 0.03 -0.34 -0.04 1.64 1.07 1imlA44 LEU 37 HD13 -0.54 -0.00 -0.45 -0.04 0.93 -0.10 1imlA44 LEU 37 HD23 0.00 -0.05 -0.22 -0.04 0.89 0.58 1imlA44 THR 38 H 0.04 -0.14 0.12 -0.55 8.28 7.75 1imlA44 THR 38 HA -0.01 0.30 0.83 -0.75 4.39 4.75 1imlA44 THR 38 HB 0.03 -0.07 -0.01 -0.04 4.32 4.23 1imlA44 THR 38 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1imlA44 SER 39 H 0.03 0.14 0.14 -0.55 8.46 8.22 1imlA44 SER 39 HA 0.05 0.18 0.26 -0.75 4.49 4.22 1imlA44 SER 39 HB2 0.04 0.08 0.16 -0.04 3.95 4.18 1imlA44 SER 39 HB3 0.03 0.05 0.17 -0.04 3.93 4.14 1imlA44 GLY 40 H 0.03 0.08 0.14 -0.55 8.43 8.13 1imlA44 GLY 40 HA2 -0.01 0.24 0.69 -0.51 4.01 4.42 1imlA44 GLY 40 HA3 0.00 -0.00 0.42 -0.51 4.01 3.92 1imlA44 GLY 41 H 0.05 0.18 -0.95 -0.55 8.43 7.17 1imlA44 GLY 41 HA2 0.03 0.09 0.44 -0.51 4.01 4.06 1imlA44 GLY 41 HA3 0.07 -0.24 0.28 -0.51 4.01 3.61 1imlA44 HIS 42 H 0.24 -0.11 0.02 -0.55 8.41 8.02 1imlA44 HIS 42 HA -0.02 -0.32 0.35 -0.75 4.63 3.88 1imlA44 HIS 42 HB2 -0.05 0.20 -0.30 -0.04 3.26 3.07 1imlA44 HIS 42 HB3 -0.06 -0.09 -0.11 -0.04 3.20 2.89 1imlA44 HIS 42 HD2 -0.14 -0.14 -0.05 -0.04 6.97 6.59 1imlA44 HIS 42 HE1 -1.25 0.00 -0.24 -0.04 7.75 6.22 1imlA44 ALA 43 H -0.06 0.51 0.18 -0.55 8.40 8.48 1imlA44 ALA 43 HA -0.35 0.19 0.76 -0.75 4.34 4.19 1imlA44 ALA 43 HB3 -0.33 0.01 0.01 -0.04 1.41 1.06 1imlA44 GLU 44 H -0.06 0.23 0.16 -0.55 8.60 8.39 1imlA44 GLU 44 HA 0.05 0.05 0.82 -0.75 4.29 4.46 1imlA44 GLU 44 HB2 0.56 -0.01 -0.20 -0.04 2.09 2.40 1imlA44 GLU 44 HB3 0.51 0.02 -0.34 -0.04 1.99 2.14 1imlA44 GLU 44 HG2 0.24 0.08 -0.05 -0.04 2.34 2.56 1imlA44 GLU 44 HG3 0.09 -0.02 0.10 -0.04 2.34 2.46 1imlA44 HIS 45 H -0.08 0.34 0.07 -0.55 8.41 8.20 1imlA44 HIS 45 HA 0.08 0.11 0.88 -0.75 4.63 4.95 1imlA44 HIS 45 HB2 0.32 0.00 -0.26 -0.04 3.26 3.29 1imlA44 HIS 45 HB3 0.17 0.07 0.05 -0.04 3.20 3.45 1imlA44 HIS 45 HD2 -0.12 0.01 -0.00 -0.04 6.97 6.82 1imlA44 HIS 45 HE1 -0.19 0.00 -0.06 -0.04 7.75 7.46 1imlA44 GLU 46 H -0.27 0.17 0.14 -0.55 8.60 8.09 1imlA44 GLU 46 HA -0.17 0.02 0.26 -0.75 4.29 3.65 1imlA44 GLU 46 HB2 -0.78 -0.09 -0.40 -0.04 2.09 0.78 1imlA44 GLU 46 HB3 -0.01 0.16 0.26 -0.04 1.99 2.36 1imlA44 GLU 46 HG2 -0.24 -0.04 0.04 -0.04 2.34 2.06 1imlA44 GLU 46 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 1imlA44 GLY 47 H -0.00 -0.06 -0.21 -0.55 8.43 7.62 1imlA44 GLY 47 HA2 0.07 0.16 0.26 -0.51 4.01 3.99 1imlA44 GLY 47 HA3 0.04 0.11 0.51 -0.51 4.01 4.16 1imlA44 LYS 48 H 0.11 -0.11 -0.44 -0.55 8.42 7.43 1imlA44 LYS 48 HA 0.14 0.06 0.48 -0.75 4.32 4.25 1imlA44 LYS 48 HB2 0.25 -0.02 0.02 -0.04 1.87 2.08 1imlA44 LYS 48 HB3 0.15 0.18 0.09 -0.04 1.79 2.17 1imlA44 LYS 48 HG2 0.14 0.14 -0.76 -0.04 1.46 0.95 1imlA44 LYS 48 HG3 0.22 0.04 -0.04 -0.04 1.46 1.64 1imlA44 LYS 48 HD2 0.40 -0.07 -0.04 -0.04 1.69 1.94 1imlA44 LYS 48 HD3 0.19 0.01 -0.05 -0.04 1.68 1.79 1imlA44 LYS 48 HE2 0.18 0.17 0.00 -0.04 2.99 3.30 1imlA44 LYS 48 HE3 0.36 -0.06 -0.01 -0.04 2.99 3.24 1imlA44 PRO 49 HA -0.15 -0.11 0.62 -0.51 4.44 4.29 1imlA44 PRO 49 HB2 -0.22 -0.07 -0.24 -0.04 2.28 1.71 1imlA44 PRO 49 HB3 -0.35 -0.00 -0.07 -0.04 2.02 1.56 1imlA44 PRO 49 HG2 -0.32 0.13 0.12 -0.04 2.03 1.91 1imlA44 PRO 49 HG3 -0.93 -0.03 -0.04 -0.04 2.03 1.00 1imlA44 PRO 49 HD2 0.01 0.23 0.20 -0.04 3.68 4.08 1imlA44 PRO 49 HD3 0.20 0.03 0.01 -0.04 3.65 3.85 1imlA44 TYR 50 H -0.06 0.52 0.34 -0.55 8.29 8.54 1imlA44 TYR 50 HA 0.07 -0.04 0.79 -0.75 4.56 4.63 1imlA44 TYR 50 HB2 0.21 0.08 -0.31 -0.04 3.06 3.00 1imlA44 TYR 50 HB3 0.08 -0.22 0.01 -0.04 2.98 2.81 1imlA44 TYR 50 HD2 0.19 -0.02 -0.20 -0.04 7.15 7.09 1imlA44 TYR 50 HE2 0.35 0.01 -0.14 -0.04 6.85 7.03 1imlA44 CYS 51 H 0.19 0.03 0.11 -0.55 8.50 8.28 1imlA44 CYS 51 HA 0.14 -0.01 0.15 -0.75 4.58 4.10 1imlA44 CYS 51 HB2 0.11 -0.18 -0.09 -0.04 2.97 2.78 1imlA44 CYS 51 HB3 0.10 0.16 -0.08 -0.04 2.97 3.10 1imlA44 ASN 52 H 0.06 0.13 0.17 -0.55 8.53 8.34 1imlA44 ASN 52 HA -0.10 0.09 0.14 -0.75 4.76 4.14 1imlA44 ASN 52 HB2 -0.00 0.10 0.16 -0.04 2.88 3.10 1imlA44 ASN 52 HB3 0.06 0.04 0.08 -0.04 2.79 2.93 1imlA44 ASN 52 HD21 -0.09 0.47 -0.09 -0.04 7.03 7.28 1imlA44 ASN 52 HD22 -0.13 -0.07 -0.08 -0.04 7.74 7.42 1imlA44 HIS 53 H 0.14 0.17 -0.09 -0.55 8.41 8.08 1imlA44 HIS 53 HA 0.11 -0.08 0.39 -0.75 4.63 4.30 1imlA44 HIS 53 HB2 0.05 -0.01 -0.20 -0.04 3.26 3.05 1imlA44 HIS 53 HB3 0.05 0.06 -0.10 -0.04 3.20 3.17 1imlA44 HIS 53 HD2 0.07 0.04 0.02 -0.04 6.97 7.05 1imlA44 HIS 53 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.77 1imlA44 PRO 54 HA 0.36 0.14 0.28 -0.51 4.44 4.72 1imlA44 PRO 54 HB2 0.08 0.09 -0.10 -0.04 2.28 2.31 1imlA44 PRO 54 HB3 0.12 0.09 0.04 -0.04 2.02 2.22 1imlA44 PRO 54 HG2 0.05 0.05 -0.02 -0.04 2.03 2.06 1imlA44 PRO 54 HG3 0.05 0.07 0.03 -0.04 2.03 2.15 1imlA44 PRO 54 HD2 0.06 0.02 0.08 -0.04 3.68 3.81 1imlA44 PRO 54 HD3 0.07 0.16 0.34 -0.04 3.65 4.18 1imlA44 CYS 55 H 0.09 0.09 -0.25 -0.55 8.50 7.88 1imlA44 CYS 55 HA -0.00 0.13 0.22 -0.75 4.58 4.17 1imlA44 CYS 55 HB2 0.13 0.04 0.05 -0.04 2.97 3.15 1imlA44 CYS 55 HB3 0.04 -0.01 -0.05 -0.04 2.97 2.91 1imlA44 TYR 56 H 0.16 0.42 -0.20 -0.55 8.29 8.12 1imlA44 TYR 56 HA 0.24 0.01 0.25 -0.75 4.56 4.30 1imlA44 TYR 56 HB2 0.09 0.04 -0.16 -0.04 3.06 2.98 1imlA44 TYR 56 HB3 -0.15 0.29 0.09 -0.04 2.98 3.18 1imlA44 TYR 56 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.97 1imlA44 TYR 56 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 1imlA44 SER 57 H -0.10 0.07 -0.36 -0.55 8.46 7.52 1imlA44 SER 57 HA 0.00 0.22 0.64 -0.75 4.49 4.60 1imlA44 SER 57 HB2 -0.17 -0.03 0.03 -0.04 3.95 3.74 1imlA44 SER 57 HB3 0.24 -0.02 0.13 -0.04 3.93 4.23 1imlA44 ALA 58 H -0.05 0.28 -0.67 -0.55 8.40 7.42 1imlA44 ALA 58 HA 0.00 0.07 0.60 -0.75 4.34 4.25 1imlA44 ALA 58 HB3 -0.06 -0.07 0.08 -0.04 1.41 1.32 1imlA44 MET 59 H -0.25 0.19 0.08 -0.55 8.47 7.95 1imlA44 MET 59 HA -0.14 0.14 0.58 -0.75 4.52 4.35 1imlA44 MET 59 HB2 -0.28 -0.02 0.06 -0.04 2.15 1.87 1imlA44 MET 59 HB3 -0.61 -0.00 0.03 -0.04 2.03 1.40 1imlA44 MET 59 HG2 -0.22 0.02 -0.10 -0.04 2.63 2.29 1imlA44 MET 59 HG3 -0.15 0.00 0.04 -0.04 2.56 2.41 1imlA44 MET 59 HE3 -0.14 0.00 -0.06 -0.04 2.10 1.86 1imlA44 PHE 60 H -0.33 0.07 -0.09 -0.55 8.34 7.45 1imlA44 PHE 60 HA -0.12 0.05 0.40 -0.75 4.62 4.20 1imlA44 PHE 60 HB2 -0.30 0.13 0.23 -0.04 3.15 3.16 1imlA44 PHE 60 HB3 -0.23 -0.02 0.10 -0.04 3.06 2.87 1imlA44 PHE 60 HD2 -0.41 0.19 0.08 -0.04 7.28 7.10 1imlA44 PHE 60 HE2 -0.03 -0.03 -0.03 -0.04 7.38 7.25 1imlA44 PHE 60 HZ 0.14 0.04 -0.04 -0.04 7.32 7.41 1imlA44 GLY 61 H 0.05 0.36 0.35 -0.55 8.43 8.64 1imlA44 GLY 61 HA2 0.04 0.09 0.54 -0.51 4.01 4.16 1imlA44 GLY 61 HA3 0.02 0.03 0.28 -0.51 4.01 3.83 1imlA44 PRO 62 HA 0.01 0.05 0.39 -0.51 4.44 4.38 1imlA44 PRO 62 HB2 -0.00 0.00 0.01 -0.04 2.28 2.25 1imlA44 PRO 62 HB3 0.00 0.00 0.06 -0.04 2.02 2.05 1imlA44 PRO 62 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1imlA44 PRO 62 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1imlA44 PRO 62 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 1imlA44 PRO 62 HD3 0.02 0.13 0.19 -0.04 3.65 3.94 1imlA44 LYS 63 H -0.00 0.06 -0.01 -0.55 8.42 7.91 1imlA44 LYS 63 HA -0.02 -0.04 0.43 -0.75 4.32 3.94 1imlA44 LYS 63 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1imlA44 LYS 63 HB3 -0.01 0.21 -0.08 -0.04 1.79 1.87 1imlA44 LYS 63 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1imlA44 LYS 63 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 1imlA44 LYS 63 HD2 -0.01 0.09 -0.01 -0.04 1.69 1.72 1imlA44 LYS 63 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1imlA44 LYS 63 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1imlA44 LYS 63 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1imlA44 GLY 64 H -0.06 0.05 0.09 -0.55 8.43 7.97 1imlA44 GLY 64 HA2 0.02 0.16 0.53 -0.51 4.01 4.21 1imlA44 GLY 64 HA3 -0.14 -0.09 0.29 -0.51 4.01 3.57 1imlA44 PHE 65 H -0.35 -0.03 0.06 -0.55 8.34 7.47 1imlA44 PHE 65 HA -0.01 0.24 0.82 -0.75 4.62 4.91 1imlA44 PHE 65 HB2 -0.01 0.03 0.06 -0.04 3.15 3.19 1imlA44 PHE 65 HB3 -0.01 0.05 0.06 -0.04 3.06 3.12 1imlA44 PHE 65 HD2 0.00 0.07 -0.02 -0.04 7.28 7.29 1imlA44 PHE 65 HE2 0.01 0.03 0.04 -0.04 7.38 7.42 1imlA44 PHE 65 HZ 0.01 0.02 0.04 -0.04 7.32 7.34 1imlA44 GLY 66 H -1.62 -0.07 -0.04 -0.55 8.43 6.16 1imlA44 GLY 66 HA2 -0.14 0.21 0.66 -0.51 4.01 4.23 1imlA44 GLY 66 HA3 -0.13 -0.03 0.39 -0.51 4.01 3.74 1imlA44 ARG 67 H -0.39 0.05 0.14 -0.55 8.46 7.70 1imlA44 ARG 67 HA -0.17 -0.02 0.41 -0.75 4.34 3.80 1imlA44 ARG 67 HB2 -0.56 -0.16 -0.38 -0.04 1.90 0.75 1imlA44 ARG 67 HB3 -0.20 0.12 0.02 -0.04 1.80 1.70 1imlA44 ARG 67 HG2 -0.09 -0.06 0.14 -0.04 1.67 1.61 1imlA44 ARG 67 HG3 -0.19 -0.00 0.04 -0.04 1.67 1.48 1imlA44 ARG 67 HD2 -0.07 -0.03 0.05 -0.04 3.22 3.12 1imlA44 ARG 67 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1imlA44 GLY 68 H -0.07 0.03 0.13 -0.55 8.43 7.97 1imlA44 GLY 68 HA2 -0.04 -0.07 0.44 -0.51 4.01 3.83 1imlA44 GLY 68 HA3 -0.05 0.16 0.37 -0.51 4.01 3.98 1imlA44 GLY 69 H -0.02 0.07 0.14 -0.55 8.43 8.08 1imlA44 GLY 69 HA2 -0.01 0.25 0.63 -0.51 4.01 4.36 1imlA44 GLY 69 HA3 -0.01 0.02 0.31 -0.51 4.01 3.83 1imlA44 ALA 70 H -0.01 0.01 0.03 -0.55 8.40 7.88 1imlA44 ALA 70 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1imlA44 ALA 70 HB3 0.00 0.07 0.05 -0.04 1.41 1.49 1imlA44 GLU 71 H 0.01 0.59 0.46 -0.55 8.60 9.11 1imlA44 GLU 71 HA -0.00 0.03 0.45 -0.75 4.29 4.01 1imlA44 GLU 71 HB2 0.01 -0.04 -0.57 -0.04 2.09 1.45 1imlA44 GLU 71 HB3 0.03 0.08 -0.31 -0.04 1.99 1.74 1imlA44 GLU 71 HG2 0.00 -0.20 0.00 -0.04 2.34 2.11 1imlA44 GLU 71 HG3 -0.00 0.10 0.12 -0.04 2.34 2.51 1imlA44 SER 72 H -0.00 0.07 -0.02 -0.55 8.46 7.96 1imlA44 SER 72 HA 0.08 0.26 0.90 -0.75 4.49 4.97 1imlA44 SER 72 HB2 -0.04 0.04 -0.04 -0.04 3.95 3.86 1imlA44 SER 72 HB3 -0.12 -0.12 0.08 -0.04 3.93 3.73 1imlA44 HIS 73 H -0.11 0.11 -0.09 -0.55 8.41 7.77 1imlA44 HIS 73 HA 0.01 0.07 0.32 -0.75 4.63 4.28 1imlA44 HIS 73 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 1imlA44 HIS 73 HB3 0.01 0.25 0.29 -0.04 3.20 3.71 1imlA44 HIS 73 HD2 0.04 -0.02 -0.01 -0.04 6.97 6.94 1imlA44 HIS 73 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1imlA44 THR 74 H -0.90 0.17 -0.09 -0.55 8.28 6.91 1imlA44 THR 74 HA -0.00 0.15 0.63 -0.75 4.39 4.41 1imlA44 THR 74 HB 0.11 -0.01 0.13 -0.04 4.32 4.51 1imlA44 THR 74 HG23 0.07 0.07 0.09 -0.04 1.22 1.41 1imlA44 PHE 75 H -0.01 0.20 0.19 -0.55 8.34 8.16 1imlA44 PHE 75 HA -0.12 0.20 0.85 -0.75 4.62 4.80 1imlA44 PHE 75 HB2 -0.03 -0.00 -0.00 -0.04 3.15 3.07 1imlA44 PHE 75 HB3 -0.02 0.03 -0.00 -0.04 3.06 3.02 1imlA44 PHE 75 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 1imlA44 PHE 75 HE2 -0.02 0.02 0.00 -0.04 7.38 7.34 1imlA44 PHE 75 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1imlA44 LYS 76 H -0.23 0.15 0.08 -0.55 8.42 7.86 1imlA44 LYS 76 HA 0.05 0.25 0.70 -0.75 4.32 4.57 1imlA44 LYS 76 HB2 -0.15 -0.01 -0.03 -0.04 1.87 1.63 1imlA44 LYS 76 HB3 -0.07 0.03 0.08 -0.04 1.79 1.78 1imlA44 LYS 76 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 1imlA44 LYS 76 HG3 0.04 0.04 0.04 -0.04 1.46 1.54 1imlA44 LYS 76 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.52 1imlA44 LYS 76 HD3 -0.06 -0.00 -0.02 -0.04 1.68 1.55 1imlA44 LYS 76 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1imlA44 LYS 76 HE3 0.02 0.01 0.00 -0.04 2.99 2.98