============================================================================= 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 20.721 7.225 -4.260 -99.200 -91.000 PHE 12 1.000 19.370 9.809 0.648 -99.200 -91.000 TRP 23 1.040 6.134 3.270 0.827 -99.200 -91.000 TRP6 23 1.020 4.982 1.216 0.827 -99.200 -91.000 HIS 24 0.900 12.273 1.088 -4.441 -99.200 -91.000 HIS 42 0.900 -0.108 6.145 -0.333 -99.200 -91.000 HIS 45 0.900 -1.734 -5.767 1.096 -99.200 -91.000 TYR 50 0.840 -3.470 -2.840 -2.683 -99.200 -91.000 HIS 53 0.900 -12.236 5.476 0.617 -99.200 -91.000 TYR 56 0.840 -7.428 0.628 3.302 -99.200 -91.000 PHE 60 1.000 -6.448 -2.754 2.227 -99.200 -91.000 PHE 65 1.000 -11.815 -12.788 -8.562 -99.200 -91.000 HIS 73 0.900 -11.869 5.957 6.407 -99.200 -91.000 PHE 75 1.000 -18.329 13.786 6.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA8 PRO 1 HA -0.07 -0.03 0.12 -0.51 4.44 3.94 1imlA8 PRO 1 HB2 -0.14 0.05 0.19 -0.04 2.28 2.35 1imlA8 PRO 1 HB3 -0.09 0.01 0.15 -0.04 2.02 2.05 1imlA8 PRO 1 HG2 -0.08 -0.06 0.12 -0.04 2.03 1.98 1imlA8 PRO 1 HG3 -0.05 0.02 0.08 -0.04 2.03 2.04 1imlA8 PRO 1 HD2 -0.06 -0.02 0.04 -0.04 3.68 3.60 1imlA8 PRO 1 HD3 -0.04 0.00 0.05 -0.04 3.65 3.63 1imlA8 LYS 2 H -0.13 0.15 0.16 -0.55 8.42 8.04 1imlA8 LYS 2 HA -0.10 -0.03 1.06 -0.75 4.32 4.49 1imlA8 LYS 2 HB2 -0.09 0.02 -0.04 -0.04 1.87 1.71 1imlA8 LYS 2 HB3 -0.05 0.25 0.12 -0.04 1.79 2.07 1imlA8 LYS 2 HG2 -0.06 -0.03 -0.35 -0.04 1.46 0.98 1imlA8 LYS 2 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1imlA8 LYS 2 HD2 -0.03 -0.00 -0.14 -0.04 1.69 1.48 1imlA8 LYS 2 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 1imlA8 LYS 2 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1imlA8 LYS 2 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 1imlA8 CYS 3 H -0.09 0.44 0.22 -0.55 8.50 8.51 1imlA8 CYS 3 HA -0.34 0.35 0.41 -0.75 4.58 4.25 1imlA8 CYS 3 HB2 -0.46 0.06 -0.01 -0.04 2.97 2.52 1imlA8 CYS 3 HB3 0.07 -0.28 0.22 -0.04 2.97 2.93 1imlA8 PRO 4 HA -0.16 0.09 0.41 -0.51 4.44 4.27 1imlA8 PRO 4 HB2 -0.31 0.07 -0.19 -0.04 2.28 1.81 1imlA8 PRO 4 HB3 -0.34 -0.00 0.05 -0.04 2.02 1.69 1imlA8 PRO 4 HG2 -3.65 -0.00 -0.07 -0.04 2.03 -1.73 1imlA8 PRO 4 HG3 -1.05 0.05 0.04 -0.04 2.03 1.03 1imlA8 PRO 4 HD2 -0.84 -0.10 0.17 -0.04 3.68 2.87 1imlA8 PRO 4 HD3 -0.87 0.54 0.39 -0.04 3.65 3.66 1imlA8 LYS 5 H 0.09 -0.11 -0.33 -0.55 8.42 7.52 1imlA8 LYS 5 HA 0.21 0.39 0.75 -0.75 4.32 4.92 1imlA8 LYS 5 HB2 0.47 -0.10 0.09 -0.04 1.87 2.30 1imlA8 LYS 5 HB3 0.20 -0.12 0.05 -0.04 1.79 1.88 1imlA8 LYS 5 HG2 0.13 0.05 0.15 -0.04 1.46 1.75 1imlA8 LYS 5 HG3 0.08 0.07 -0.05 -0.04 1.46 1.52 1imlA8 LYS 5 HD2 -0.01 0.10 0.04 -0.04 1.69 1.78 1imlA8 LYS 5 HD3 0.07 -0.11 -0.08 -0.04 1.68 1.52 1imlA8 LYS 5 HE2 0.07 -0.04 -0.38 -0.04 2.99 2.60 1imlA8 LYS 5 HE3 0.07 0.12 0.11 -0.04 2.99 3.24 1imlA8 CYS 6 H 0.15 -0.08 0.02 -0.55 8.50 8.04 1imlA8 CYS 6 HA 0.07 0.26 0.67 -0.75 4.58 4.82 1imlA8 CYS 6 HB2 0.06 0.06 0.01 -0.04 2.97 3.05 1imlA8 CYS 6 HB3 0.10 0.01 -0.01 -0.04 2.97 3.03 1imlA8 ASP 7 H 0.06 0.13 -0.07 -0.55 8.40 7.97 1imlA8 ASP 7 HA 0.01 0.18 0.30 -0.75 4.63 4.37 1imlA8 ASP 7 HB2 0.02 0.03 -0.34 -0.04 2.71 2.39 1imlA8 ASP 7 HB3 0.02 0.08 0.28 -0.04 2.70 3.04 1imlA8 LYS 8 H 0.13 -0.03 0.10 -0.55 8.42 8.06 1imlA8 LYS 8 HA 0.04 0.27 0.87 -0.75 4.32 4.75 1imlA8 LYS 8 HB2 0.20 -0.09 -0.01 -0.04 1.87 1.93 1imlA8 LYS 8 HB3 0.14 0.06 0.12 -0.04 1.79 2.07 1imlA8 LYS 8 HG2 0.01 0.07 0.09 -0.04 1.46 1.59 1imlA8 LYS 8 HG3 -0.01 0.03 -0.09 -0.04 1.46 1.35 1imlA8 LYS 8 HD2 -0.06 0.02 0.02 -0.04 1.69 1.62 1imlA8 LYS 8 HD3 -0.15 -0.03 0.01 -0.04 1.68 1.48 1imlA8 LYS 8 HE2 0.01 -0.19 0.16 -0.04 2.99 2.92 1imlA8 LYS 8 HE3 -0.03 0.00 0.05 -0.04 2.99 2.97 1imlA8 GLU 9 H 0.07 0.23 0.18 -0.55 8.60 8.53 1imlA8 GLU 9 HA -0.00 0.10 1.02 -0.75 4.29 4.65 1imlA8 GLU 9 HB2 0.01 0.01 -0.17 -0.04 2.09 1.90 1imlA8 GLU 9 HB3 -0.02 0.11 0.00 -0.04 1.99 2.05 1imlA8 GLU 9 HG2 -0.01 0.04 -0.07 -0.04 2.34 2.25 1imlA8 GLU 9 HG3 -0.00 -0.03 -0.25 -0.04 2.34 2.02 1imlA8 VAL 10 H -0.04 0.59 0.22 -0.55 8.24 8.47 1imlA8 VAL 10 HA 0.29 0.03 0.11 -0.75 4.13 3.81 1imlA8 VAL 10 HB -0.14 0.16 -0.09 -0.04 2.12 2.00 1imlA8 VAL 10 HG13 -0.04 0.04 -0.24 -0.04 0.97 0.69 1imlA8 VAL 10 HG23 -0.73 -0.05 -0.43 -0.04 0.95 -0.29 1imlA8 TYR 11 H 0.23 0.11 0.15 -0.55 8.29 8.23 1imlA8 TYR 11 HA -0.23 0.14 0.75 -0.75 4.56 4.47 1imlA8 TYR 11 HB2 -0.01 0.07 0.10 -0.04 3.06 3.19 1imlA8 TYR 11 HB3 0.03 -0.04 -0.05 -0.04 2.98 2.87 1imlA8 TYR 11 HD2 -0.04 0.05 0.02 -0.04 7.15 7.14 1imlA8 TYR 11 HE2 0.11 0.03 0.02 -0.04 6.85 6.97 1imlA8 PHE 12 H -0.88 0.15 0.06 -0.55 8.34 7.12 1imlA8 PHE 12 HA -0.10 0.15 -0.06 -0.75 4.62 3.85 1imlA8 PHE 12 HB2 -0.42 -0.10 0.23 -0.04 3.15 2.82 1imlA8 PHE 12 HB3 -0.16 0.07 0.12 -0.04 3.06 3.05 1imlA8 PHE 12 HD2 -0.36 -0.01 0.05 -0.04 7.28 6.93 1imlA8 PHE 12 HE2 -0.02 0.02 0.02 -0.04 7.38 7.35 1imlA8 PHE 12 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 1imlA8 ALA 13 H -0.04 0.11 0.11 -0.55 8.40 8.03 1imlA8 ALA 13 HA 0.04 0.09 -0.13 -0.75 4.34 3.59 1imlA8 ALA 13 HB3 0.04 0.01 0.13 -0.04 1.41 1.54 1imlA8 GLU 14 H 0.08 0.15 -0.82 -0.55 8.60 7.46 1imlA8 GLU 14 HA 0.09 0.10 0.67 -0.75 4.29 4.40 1imlA8 GLU 14 HB2 0.19 0.17 0.01 -0.04 2.09 2.42 1imlA8 GLU 14 HB3 0.18 -0.13 0.22 -0.04 1.99 2.22 1imlA8 GLU 14 HG2 0.12 0.04 -0.15 -0.04 2.34 2.32 1imlA8 GLU 14 HG3 0.23 -0.07 -0.14 -0.04 2.34 2.31 1imlA8 ARG 15 H 0.07 0.35 -0.05 -0.55 8.46 8.28 1imlA8 ARG 15 HA 0.07 0.32 0.62 -0.75 4.34 4.59 1imlA8 ARG 15 HB2 0.04 -0.10 -0.08 -0.04 1.90 1.73 1imlA8 ARG 15 HB3 0.03 0.11 -0.02 -0.04 1.80 1.88 1imlA8 ARG 15 HG2 0.07 0.01 -0.00 -0.04 1.67 1.71 1imlA8 ARG 15 HG3 0.07 -0.10 -0.32 -0.04 1.67 1.27 1imlA8 ARG 15 HD2 0.09 -0.01 -0.08 -0.04 3.22 3.18 1imlA8 ARG 15 HD3 0.14 -0.16 -0.03 -0.04 3.22 3.14 1imlA8 VAL 16 H 0.13 0.34 0.26 -0.55 8.24 8.42 1imlA8 VAL 16 HA 0.08 0.11 0.41 -0.75 4.13 3.97 1imlA8 VAL 16 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 1imlA8 VAL 16 HG13 0.00 0.01 -0.30 -0.04 0.97 0.65 1imlA8 VAL 16 HG23 -0.05 0.01 -0.27 -0.04 0.95 0.60 1imlA8 THR 17 H 0.11 0.18 0.13 -0.55 8.28 8.15 1imlA8 THR 17 HA 0.28 0.26 0.85 -0.75 4.39 5.02 1imlA8 THR 17 HB 0.10 -0.01 0.02 -0.04 4.32 4.39 1imlA8 THR 17 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 1imlA8 SER 18 H 0.35 0.53 0.06 -0.55 8.46 8.85 1imlA8 SER 18 HA 0.20 -0.03 0.16 -0.75 4.49 4.06 1imlA8 SER 18 HB2 0.29 0.25 0.26 -0.04 3.95 4.71 1imlA8 SER 18 HB3 0.48 0.02 -0.08 -0.04 3.93 4.31 1imlA8 LEU 19 H 0.13 0.19 0.08 -0.55 8.37 8.22 1imlA8 LEU 19 HA 0.09 0.05 0.28 -0.75 4.35 4.02 1imlA8 LEU 19 HB2 0.30 0.19 -0.43 -0.04 1.64 1.65 1imlA8 LEU 19 HB3 0.13 0.03 0.14 -0.04 1.64 1.89 1imlA8 LEU 19 HG 0.23 0.05 -0.12 -0.04 1.64 1.76 1imlA8 LEU 19 HD13 0.07 0.01 0.02 -0.04 0.93 1.00 1imlA8 LEU 19 HD23 0.24 -0.00 -0.19 -0.04 0.89 0.90 1imlA8 GLY 20 H 0.11 -0.04 -0.66 -0.55 8.43 7.30 1imlA8 GLY 20 HA2 0.04 -0.03 0.26 -0.51 4.01 3.77 1imlA8 GLY 20 HA3 0.03 0.16 0.49 -0.51 4.01 4.18 1imlA8 LYS 21 H 0.02 0.37 -0.39 -0.55 8.42 7.87 1imlA8 LYS 21 HA -0.09 0.12 0.82 -0.75 4.32 4.41 1imlA8 LYS 21 HB2 -0.36 0.06 0.07 -0.04 1.87 1.60 1imlA8 LYS 21 HB3 -0.23 -0.02 0.20 -0.04 1.79 1.69 1imlA8 LYS 21 HG2 -0.07 0.09 -0.08 -0.04 1.46 1.36 1imlA8 LYS 21 HG3 -0.13 -0.01 0.02 -0.04 1.46 1.29 1imlA8 LYS 21 HD2 -0.07 -0.03 -0.01 -0.04 1.69 1.54 1imlA8 LYS 21 HD3 -0.08 0.02 0.04 -0.04 1.68 1.62 1imlA8 LYS 21 HE2 -0.02 -0.05 -0.38 -0.04 2.99 2.50 1imlA8 LYS 21 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1imlA8 ASP 22 H -0.18 0.07 0.09 -0.55 8.40 7.84 1imlA8 ASP 22 HA 0.08 0.23 0.83 -0.75 4.63 5.01 1imlA8 ASP 22 HB2 -0.11 -0.01 -0.15 -0.04 2.71 2.40 1imlA8 ASP 22 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 1imlA8 TRP 23 H 0.24 0.59 0.32 -0.55 7.97 8.58 1imlA8 TRP 23 HA -0.23 0.05 0.80 -0.75 4.62 4.49 1imlA8 TRP 23 HB2 -0.08 0.03 -0.29 -0.04 3.23 2.85 1imlA8 TRP 23 HB3 -0.10 -0.10 -0.04 -0.04 3.23 2.94 1imlA8 TRP 23 HD1 -0.02 0.04 -0.53 -0.04 7.22 6.67 1imlA8 TRP 23 HE1 0.04 0.07 -0.03 -0.04 10.20 10.24 1imlA8 TRP 23 HE3 -0.06 -0.13 -0.05 -0.04 7.59 7.31 1imlA8 TRP 23 HZ2 0.06 -0.04 -0.23 -0.04 7.44 7.19 1imlA8 TRP 23 HZ3 -0.03 0.13 -0.19 -0.04 7.13 7.00 1imlA8 TRP 23 HH2 0.03 -0.01 -0.26 -0.04 7.19 6.92 1imlA8 HIS 24 H 0.03 0.02 0.12 -0.55 8.41 8.04 1imlA8 HIS 24 HA 0.09 0.54 0.71 -0.75 4.63 5.21 1imlA8 HIS 24 HB2 0.08 -0.10 0.11 -0.04 3.26 3.31 1imlA8 HIS 24 HB3 0.05 0.05 0.13 -0.04 3.20 3.39 1imlA8 HIS 24 HD2 0.05 0.13 -0.10 -0.04 6.97 7.01 1imlA8 HIS 24 HE1 0.01 -0.14 -0.16 -0.04 7.75 7.42 1imlA8 ARG 25 H 0.15 0.40 0.23 -0.55 8.46 8.68 1imlA8 ARG 25 HA 0.02 0.08 0.16 -0.75 4.34 3.85 1imlA8 ARG 25 HB2 0.06 0.07 0.00 -0.04 1.90 1.98 1imlA8 ARG 25 HB3 0.05 -0.04 0.16 -0.04 1.80 1.93 1imlA8 ARG 25 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 1imlA8 ARG 25 HG3 0.02 0.04 0.00 -0.04 1.67 1.69 1imlA8 ARG 25 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1imlA8 ARG 25 HD3 0.00 -0.02 -0.10 -0.04 3.22 3.07 1imlA8 PRO 26 HA -0.01 0.11 0.30 -0.51 4.44 4.33 1imlA8 PRO 26 HB2 0.01 0.05 -0.18 -0.04 2.28 2.12 1imlA8 PRO 26 HB3 0.01 0.04 0.02 -0.04 2.02 2.04 1imlA8 PRO 26 HG2 0.04 -0.00 -0.02 -0.04 2.03 2.00 1imlA8 PRO 26 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 1imlA8 PRO 26 HD2 0.11 -0.06 0.07 -0.04 3.68 3.76 1imlA8 PRO 26 HD3 0.05 0.13 0.14 -0.04 3.65 3.92 1imlA8 CYS 27 H 0.09 0.02 -0.53 -0.55 8.50 7.53 1imlA8 CYS 27 HA 0.02 0.07 0.22 -0.75 4.58 4.14 1imlA8 CYS 27 HB2 0.19 0.00 0.10 -0.04 2.97 3.21 1imlA8 CYS 27 HB3 0.15 -0.01 -0.13 -0.04 2.97 2.94 1imlA8 LEU 28 H -0.11 0.38 -0.27 -0.55 8.37 7.82 1imlA8 LEU 28 HA -0.52 -0.01 0.53 -0.75 4.35 3.60 1imlA8 LEU 28 HB2 -0.42 0.01 0.03 -0.04 1.64 1.22 1imlA8 LEU 28 HB3 -0.35 0.12 0.15 -0.04 1.64 1.52 1imlA8 LEU 28 HG -1.00 -0.04 -0.04 -0.04 1.64 0.53 1imlA8 LEU 28 HD13 -1.49 -0.02 -0.13 -0.04 0.93 -0.75 1imlA8 LEU 28 HD23 -0.74 0.03 -0.10 -0.04 0.89 0.04 1imlA8 LYS 29 H -0.26 0.42 0.37 -0.55 8.42 8.39 1imlA8 LYS 29 HA -0.13 0.08 0.71 -0.75 4.32 4.22 1imlA8 LYS 29 HB2 -0.09 0.20 -0.46 -0.04 1.87 1.47 1imlA8 LYS 29 HB3 -0.09 -0.01 -0.22 -0.04 1.79 1.43 1imlA8 LYS 29 HG2 -0.05 -0.10 -0.50 -0.04 1.46 0.77 1imlA8 LYS 29 HG3 -0.06 -0.06 -0.26 -0.04 1.46 1.04 1imlA8 LYS 29 HD2 -0.04 0.01 -0.22 -0.04 1.69 1.40 1imlA8 LYS 29 HD3 -0.02 -0.04 -0.26 -0.04 1.68 1.31 1imlA8 LYS 29 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.76 1imlA8 LYS 29 HE3 -0.03 0.16 -0.08 -0.04 2.99 3.00 1imlA8 CYS 30 H -0.05 0.56 0.13 -0.55 8.50 8.58 1imlA8 CYS 30 HA 0.00 0.09 0.45 -0.75 4.58 4.37 1imlA8 CYS 30 HB2 0.05 0.25 0.21 -0.04 2.97 3.44 1imlA8 CYS 30 HB3 0.05 -0.33 0.26 -0.04 2.97 2.91 1imlA8 GLU 31 H -0.02 0.26 0.31 -0.55 8.60 8.60 1imlA8 GLU 31 HA 0.04 0.17 0.41 -0.75 4.29 4.15 1imlA8 GLU 31 HB2 -0.03 0.05 0.18 -0.04 2.09 2.25 1imlA8 GLU 31 HB3 0.18 0.02 0.22 -0.04 1.99 2.38 1imlA8 GLU 31 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 1imlA8 GLU 31 HG3 0.01 -0.02 0.02 -0.04 2.34 2.32 1imlA8 LYS 32 H 0.19 -0.23 -0.52 -0.55 8.42 7.31 1imlA8 LYS 32 HA 0.08 0.33 0.72 -0.75 4.32 4.70 1imlA8 LYS 32 HB2 0.23 -0.10 -0.06 -0.04 1.87 1.89 1imlA8 LYS 32 HB3 0.09 -0.07 0.01 -0.04 1.79 1.78 1imlA8 LYS 32 HG2 -0.02 0.12 -0.09 -0.04 1.46 1.42 1imlA8 LYS 32 HG3 -0.02 -0.03 -0.05 -0.04 1.46 1.32 1imlA8 LYS 32 HD2 -0.01 0.07 0.14 -0.04 1.69 1.84 1imlA8 LYS 32 HD3 -0.04 0.10 -0.01 -0.04 1.68 1.69 1imlA8 LYS 32 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1imlA8 LYS 32 HE3 0.02 -0.10 -0.16 -0.04 2.99 2.71 1imlA8 CYS 33 H 0.08 -0.20 0.09 -0.55 8.50 7.92 1imlA8 CYS 33 HA 0.02 0.31 0.94 -0.75 4.58 5.10 1imlA8 CYS 33 HB2 0.02 0.08 0.01 -0.04 2.97 3.03 1imlA8 CYS 33 HB3 0.03 0.01 -0.16 -0.04 2.97 2.81 1imlA8 GLY 34 H 0.04 -0.05 0.11 -0.55 8.43 7.98 1imlA8 GLY 34 HA2 0.00 0.27 0.29 -0.51 4.01 4.07 1imlA8 GLY 34 HA3 0.01 0.11 0.42 -0.51 4.01 4.03 1imlA8 LYS 35 H 0.01 -0.08 0.11 -0.55 8.42 7.91 1imlA8 LYS 35 HA -0.01 0.19 0.89 -0.75 4.32 4.64 1imlA8 LYS 35 HB2 0.02 -0.07 0.01 -0.04 1.87 1.78 1imlA8 LYS 35 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.69 1imlA8 LYS 35 HG2 0.00 0.07 -0.03 -0.04 1.46 1.47 1imlA8 LYS 35 HG3 -0.00 0.03 0.08 -0.04 1.46 1.52 1imlA8 LYS 35 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.61 1imlA8 LYS 35 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1imlA8 LYS 35 HE2 0.01 0.08 -0.06 -0.04 2.99 2.97 1imlA8 LYS 35 HE3 0.01 -0.07 -0.12 -0.04 2.99 2.77 1imlA8 THR 36 H -0.02 0.16 0.13 -0.55 8.28 7.99 1imlA8 THR 36 HA -0.07 0.13 0.55 -0.75 4.39 4.24 1imlA8 THR 36 HB -0.03 -0.06 0.12 -0.04 4.32 4.31 1imlA8 THR 36 HG23 -0.05 0.04 -0.02 -0.04 1.22 1.15 1imlA8 LEU 37 H -0.13 0.61 0.33 -0.55 8.37 8.64 1imlA8 LEU 37 HA -0.06 0.02 0.72 -0.75 4.35 4.27 1imlA8 LEU 37 HB2 -0.33 0.19 -0.06 -0.04 1.64 1.40 1imlA8 LEU 37 HB3 -0.23 0.02 -0.09 -0.04 1.64 1.30 1imlA8 LEU 37 HG -0.13 0.04 -0.10 -0.04 1.64 1.41 1imlA8 LEU 37 HD13 -0.25 -0.02 -0.32 -0.04 0.93 0.30 1imlA8 LEU 37 HD23 -0.00 -0.04 -0.25 -0.04 0.89 0.55 1imlA8 THR 38 H -0.03 0.10 0.15 -0.55 8.28 7.95 1imlA8 THR 38 HA -0.04 0.05 0.45 -0.75 4.39 4.10 1imlA8 THR 38 HB 0.01 0.20 0.05 -0.04 4.32 4.53 1imlA8 THR 38 HG23 0.01 -0.02 -0.32 -0.04 1.22 0.84 1imlA8 SER 39 H -0.02 0.12 0.06 -0.55 8.46 8.07 1imlA8 SER 39 HA -0.00 0.14 0.75 -0.75 4.49 4.62 1imlA8 SER 39 HB2 -0.00 0.03 0.21 -0.04 3.95 4.14 1imlA8 SER 39 HB3 0.01 -0.02 0.23 -0.04 3.93 4.10 1imlA8 GLY 40 H 0.22 0.79 -0.24 -0.55 8.43 8.66 1imlA8 GLY 40 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 1imlA8 GLY 40 HA3 0.02 0.16 0.63 -0.51 4.01 4.31 1imlA8 GLY 41 H -0.03 0.19 0.13 -0.55 8.43 8.18 1imlA8 GLY 41 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 1imlA8 GLY 41 HA3 0.01 0.06 -0.02 -0.51 4.01 3.55 1imlA8 HIS 42 H 0.06 0.10 -0.57 -0.55 8.41 7.45 1imlA8 HIS 42 HA -0.05 -0.10 0.93 -0.75 4.63 4.66 1imlA8 HIS 42 HB2 -0.11 0.13 0.20 -0.04 3.26 3.45 1imlA8 HIS 42 HB3 -0.10 0.05 -0.03 -0.04 3.20 3.08 1imlA8 HIS 42 HD2 -0.23 0.26 0.03 -0.04 6.97 6.99 1imlA8 HIS 42 HE1 -0.13 0.07 0.03 -0.04 7.75 7.66 1imlA8 ALA 43 H 0.16 0.58 0.30 -0.55 8.40 8.90 1imlA8 ALA 43 HA -0.30 0.12 0.54 -0.75 4.34 3.95 1imlA8 ALA 43 HB3 -0.35 0.02 -0.14 -0.04 1.41 0.90 1imlA8 GLU 44 H 0.14 0.27 0.12 -0.55 8.60 8.59 1imlA8 GLU 44 HA 0.33 0.15 0.74 -0.75 4.29 4.75 1imlA8 GLU 44 HB2 0.13 0.01 -0.70 -0.04 2.09 1.50 1imlA8 GLU 44 HB3 0.26 -0.05 -0.22 -0.04 1.99 1.94 1imlA8 GLU 44 HG2 0.33 0.32 -0.35 -0.04 2.34 2.59 1imlA8 GLU 44 HG3 0.45 -0.03 -0.35 -0.04 2.34 2.37 1imlA8 HIS 45 H 0.42 0.57 0.18 -0.55 8.41 9.03 1imlA8 HIS 45 HA 0.42 0.17 0.90 -0.75 4.63 5.36 1imlA8 HIS 45 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 1imlA8 HIS 45 HB3 -0.28 0.00 0.01 -0.04 3.20 2.89 1imlA8 HIS 45 HD2 -0.40 -0.02 -0.05 -0.04 6.97 6.45 1imlA8 HIS 45 HE1 0.11 0.03 -0.10 -0.04 7.75 7.75 1imlA8 GLU 46 H 0.27 0.15 0.08 -0.55 8.60 8.54 1imlA8 GLU 46 HA 0.22 0.01 0.09 -0.75 4.29 3.85 1imlA8 GLU 46 HB2 0.12 -0.02 0.16 -0.04 2.09 2.31 1imlA8 GLU 46 HB3 0.09 0.03 0.27 -0.04 1.99 2.34 1imlA8 GLU 46 HG2 0.08 -0.02 0.03 -0.04 2.34 2.39 1imlA8 GLU 46 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1imlA8 GLY 47 H 0.27 0.17 0.29 -0.55 8.43 8.62 1imlA8 GLY 47 HA2 0.16 0.06 0.45 -0.51 4.01 4.17 1imlA8 GLY 47 HA3 0.33 0.08 0.51 -0.51 4.01 4.42 1imlA8 LYS 48 H -0.04 0.34 0.11 -0.55 8.42 8.27 1imlA8 LYS 48 HA 0.11 0.10 0.75 -0.75 4.32 4.53 1imlA8 LYS 48 HB2 -0.52 -0.05 -0.06 -0.04 1.87 1.20 1imlA8 LYS 48 HB3 -0.21 0.05 0.11 -0.04 1.79 1.70 1imlA8 LYS 48 HG2 0.04 0.19 -0.14 -0.04 1.46 1.52 1imlA8 LYS 48 HG3 0.10 -0.19 -0.51 -0.04 1.46 0.82 1imlA8 LYS 48 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1imlA8 LYS 48 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1imlA8 LYS 48 HE2 0.21 0.01 -0.04 -0.04 2.99 3.13 1imlA8 LYS 48 HE3 0.24 -0.02 -0.01 -0.04 2.99 3.16 1imlA8 PRO 49 HA -0.03 0.07 0.77 -0.51 4.44 4.75 1imlA8 PRO 49 HB2 -0.34 -0.05 -0.06 -0.04 2.28 1.79 1imlA8 PRO 49 HB3 -0.42 0.02 0.07 -0.04 2.02 1.65 1imlA8 PRO 49 HG2 -0.48 -0.12 0.22 -0.04 2.03 1.61 1imlA8 PRO 49 HG3 -1.24 0.01 0.04 -0.04 2.03 0.80 1imlA8 PRO 49 HD2 -0.22 0.19 0.26 -0.04 3.68 3.87 1imlA8 PRO 49 HD3 -0.18 0.09 0.12 -0.04 3.65 3.64 1imlA8 TYR 50 H 0.15 0.70 0.23 -0.55 8.29 8.82 1imlA8 TYR 50 HA 0.01 0.03 0.44 -0.75 4.56 4.29 1imlA8 TYR 50 HB2 0.19 0.08 -0.29 -0.04 3.06 2.99 1imlA8 TYR 50 HB3 0.10 -0.24 0.07 -0.04 2.98 2.87 1imlA8 TYR 50 HD2 0.19 -0.23 -0.15 -0.04 7.15 6.91 1imlA8 TYR 50 HE2 -0.31 0.03 -0.03 -0.04 6.85 6.50 1imlA8 CYS 51 H 0.21 0.03 0.09 -0.55 8.50 8.28 1imlA8 CYS 51 HA 0.09 0.16 0.43 -0.75 4.58 4.51 1imlA8 CYS 51 HB2 0.11 -0.22 -0.04 -0.04 2.97 2.78 1imlA8 CYS 51 HB3 0.09 0.17 -0.23 -0.04 2.97 2.96 1imlA8 ASN 52 H 0.05 0.51 0.49 -0.55 8.53 9.03 1imlA8 ASN 52 HA -0.20 0.04 0.03 -0.75 4.76 3.88 1imlA8 ASN 52 HB2 -0.08 0.07 -0.40 -0.04 2.88 2.42 1imlA8 ASN 52 HB3 0.03 0.04 0.10 -0.04 2.79 2.92 1imlA8 ASN 52 HD21 -0.20 0.18 0.03 -0.04 7.03 7.01 1imlA8 ASN 52 HD22 -0.22 -0.05 0.02 -0.04 7.74 7.45 1imlA8 HIS 53 H 0.12 0.26 -0.03 -0.55 8.41 8.22 1imlA8 HIS 53 HA 0.06 -0.11 0.53 -0.75 4.63 4.35 1imlA8 HIS 53 HB2 0.03 0.02 -0.18 -0.04 3.26 3.09 1imlA8 HIS 53 HB3 0.03 0.03 -0.11 -0.04 3.20 3.11 1imlA8 HIS 53 HD2 0.03 -0.02 0.00 -0.04 6.97 6.93 1imlA8 HIS 53 HE1 0.33 0.07 -0.02 -0.04 7.75 8.08 1imlA8 PRO 54 HA 0.24 0.14 0.33 -0.51 4.44 4.64 1imlA8 PRO 54 HB2 0.07 0.04 -0.15 -0.04 2.28 2.20 1imlA8 PRO 54 HB3 0.12 0.09 0.03 -0.04 2.02 2.21 1imlA8 PRO 54 HG2 0.05 0.06 -0.03 -0.04 2.03 2.06 1imlA8 PRO 54 HG3 0.06 0.08 0.03 -0.04 2.03 2.16 1imlA8 PRO 54 HD2 0.06 0.03 0.11 -0.04 3.68 3.84 1imlA8 PRO 54 HD3 0.07 0.19 0.35 -0.04 3.65 4.22 1imlA8 CYS 55 H 0.08 0.19 -0.21 -0.55 8.50 8.00 1imlA8 CYS 55 HA 0.03 0.12 0.16 -0.75 4.58 4.14 1imlA8 CYS 55 HB2 0.11 -0.06 0.03 -0.04 2.97 3.01 1imlA8 CYS 55 HB3 0.05 0.08 -0.03 -0.04 2.97 3.02 1imlA8 TYR 56 H 0.07 0.28 -0.31 -0.55 8.29 7.79 1imlA8 TYR 56 HA -0.16 0.05 0.49 -0.75 4.56 4.18 1imlA8 TYR 56 HB2 -0.28 0.02 -0.12 -0.04 3.06 2.64 1imlA8 TYR 56 HB3 -0.34 0.25 0.09 -0.04 2.98 2.93 1imlA8 TYR 56 HD2 -0.59 -0.03 -0.26 -0.04 7.15 6.23 1imlA8 TYR 56 HE2 -0.30 0.04 -0.10 -0.04 6.85 6.44 1imlA8 SER 57 H -0.15 0.14 -0.15 -0.55 8.46 7.75 1imlA8 SER 57 HA 0.01 0.08 0.04 -0.75 4.49 3.86 1imlA8 SER 57 HB2 -0.74 0.07 0.09 -0.04 3.95 3.33 1imlA8 SER 57 HB3 -0.19 -0.06 0.08 -0.04 3.93 3.71 1imlA8 ALA 58 H -0.01 0.26 -0.71 -0.55 8.40 7.39 1imlA8 ALA 58 HA 0.01 -0.03 0.76 -0.75 4.34 4.33 1imlA8 ALA 58 HB3 0.02 -0.04 -0.06 -0.04 1.41 1.29 1imlA8 MET 59 H 0.01 0.48 0.07 -0.55 8.47 8.48 1imlA8 MET 59 HA -0.02 0.15 0.60 -0.75 4.52 4.49 1imlA8 MET 59 HB2 -0.03 0.23 0.13 -0.04 2.15 2.43 1imlA8 MET 59 HB3 -0.09 0.03 -0.04 -0.04 2.03 1.89 1imlA8 MET 59 HG2 -0.02 -0.11 -0.22 -0.04 2.63 2.24 1imlA8 MET 59 HG3 -0.04 -0.07 -0.06 -0.04 2.56 2.35 1imlA8 MET 59 HE3 -0.04 0.02 -0.06 -0.04 2.10 1.98 1imlA8 PHE 60 H 0.09 0.36 0.00 -0.55 8.34 8.24 1imlA8 PHE 60 HA -0.24 -0.01 0.19 -0.75 4.62 3.80 1imlA8 PHE 60 HB2 -0.49 0.25 0.14 -0.04 3.15 3.01 1imlA8 PHE 60 HB3 -0.33 -0.04 0.02 -0.04 3.06 2.66 1imlA8 PHE 60 HD2 -0.41 0.03 0.01 -0.04 7.28 6.87 1imlA8 PHE 60 HE2 -0.17 -0.03 -0.17 -0.04 7.38 6.98 1imlA8 PHE 60 HZ 0.31 -0.10 -0.22 -0.04 7.32 7.27 1imlA8 GLY 61 H -0.25 0.25 0.11 -0.55 8.43 8.00 1imlA8 GLY 61 HA2 -0.09 0.08 0.50 -0.51 4.01 4.00 1imlA8 GLY 61 HA3 -0.07 -0.02 0.30 -0.51 4.01 3.71 1imlA8 PRO 62 HA -0.11 0.11 0.55 -0.51 4.44 4.48 1imlA8 PRO 62 HB2 -0.05 -0.02 0.14 -0.04 2.28 2.31 1imlA8 PRO 62 HB3 -0.05 0.04 0.14 -0.04 2.02 2.11 1imlA8 PRO 62 HG2 -0.04 -0.01 0.12 -0.04 2.03 2.06 1imlA8 PRO 62 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 1imlA8 PRO 62 HD2 -0.05 0.09 0.11 -0.04 3.68 3.79 1imlA8 PRO 62 HD3 -0.05 0.14 0.18 -0.04 3.65 3.88 1imlA8 LYS 63 H -0.05 0.02 -0.06 -0.55 8.42 7.77 1imlA8 LYS 63 HA -0.09 0.13 0.36 -0.75 4.32 3.98 1imlA8 LYS 63 HB2 -0.03 0.14 -0.06 -0.04 1.87 1.87 1imlA8 LYS 63 HB3 0.01 -0.12 0.07 -0.04 1.79 1.70 1imlA8 LYS 63 HG2 0.02 0.01 0.09 -0.04 1.46 1.53 1imlA8 LYS 63 HG3 0.03 -0.04 0.04 -0.04 1.46 1.46 1imlA8 LYS 63 HD2 0.11 -0.10 -0.01 -0.04 1.69 1.64 1imlA8 LYS 63 HD3 0.12 0.14 -0.15 -0.04 1.68 1.76 1imlA8 LYS 63 HE2 0.24 0.01 0.02 -0.04 2.99 3.22 1imlA8 LYS 63 HE3 0.07 -0.01 -0.05 -0.04 2.99 2.95 1imlA8 GLY 64 H 0.01 -0.01 0.15 -0.55 8.43 8.02 1imlA8 GLY 64 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 1imlA8 GLY 64 HA3 0.04 0.13 0.37 -0.51 4.01 4.04 1imlA8 PHE 65 H 0.15 -0.02 0.22 -0.55 8.34 8.15 1imlA8 PHE 65 HA -0.01 0.22 0.84 -0.75 4.62 4.92 1imlA8 PHE 65 HB2 -0.01 -0.09 -0.07 -0.04 3.15 2.94 1imlA8 PHE 65 HB3 -0.01 -0.01 -0.11 -0.04 3.06 2.90 1imlA8 PHE 65 HD2 -0.01 0.17 0.00 -0.04 7.28 7.40 1imlA8 PHE 65 HE2 0.00 -0.01 0.00 -0.04 7.38 7.33 1imlA8 PHE 65 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27 1imlA8 GLY 66 H 0.13 -0.07 0.20 -0.55 8.43 8.15 1imlA8 GLY 66 HA2 0.02 0.19 0.75 -0.51 4.01 4.46 1imlA8 GLY 66 HA3 0.06 0.02 0.36 -0.51 4.01 3.94 1imlA8 ARG 67 H 0.01 0.08 0.14 -0.55 8.46 8.14 1imlA8 ARG 67 HA 0.01 0.16 0.52 -0.75 4.34 4.27 1imlA8 ARG 67 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 1imlA8 ARG 67 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1imlA8 ARG 67 HG2 0.01 0.12 -0.34 -0.04 1.67 1.42 1imlA8 ARG 67 HG3 0.01 -0.09 -0.09 -0.04 1.67 1.46 1imlA8 ARG 67 HD2 0.02 0.01 -0.10 -0.04 3.22 3.11 1imlA8 ARG 67 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.07 1imlA8 GLY 68 H 0.01 0.20 0.16 -0.55 8.43 8.25 1imlA8 GLY 68 HA2 0.01 0.15 0.89 -0.51 4.01 4.55 1imlA8 GLY 68 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1imlA8 GLY 69 H 0.01 0.23 0.25 -0.55 8.43 8.36 1imlA8 GLY 69 HA2 0.02 0.17 0.44 -0.51 4.01 4.13 1imlA8 GLY 69 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1imlA8 ALA 70 H 0.00 0.29 0.12 -0.55 8.40 8.27 1imlA8 ALA 70 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 1imlA8 ALA 70 HB3 -0.01 0.00 -0.15 -0.04 1.41 1.22 1imlA8 GLU 71 H -0.04 0.09 0.06 -0.55 8.60 8.17 1imlA8 GLU 71 HA -0.05 -0.09 0.31 -0.75 4.29 3.71 1imlA8 GLU 71 HB2 -0.02 -0.04 -0.10 -0.04 2.09 1.90 1imlA8 GLU 71 HB3 -0.01 0.30 -0.06 -0.04 1.99 2.19 1imlA8 GLU 71 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 1imlA8 GLU 71 HG3 -0.00 0.02 -0.21 -0.04 2.34 2.11 1imlA8 SER 72 H -0.12 0.08 -0.23 -0.55 8.46 7.65 1imlA8 SER 72 HA 0.01 -0.01 0.42 -0.75 4.49 4.15 1imlA8 SER 72 HB2 0.02 0.34 -0.12 -0.04 3.95 4.15 1imlA8 SER 72 HB3 -0.12 -0.04 0.00 -0.04 3.93 3.73 1imlA8 HIS 73 H 0.04 0.10 0.07 -0.55 8.41 8.07 1imlA8 HIS 73 HA 0.00 -0.09 0.38 -0.75 4.63 4.17 1imlA8 HIS 73 HB2 0.01 0.13 -0.04 -0.04 3.26 3.32 1imlA8 HIS 73 HB3 0.01 -0.05 -0.05 -0.04 3.20 3.06 1imlA8 HIS 73 HD2 0.03 0.12 0.08 -0.04 6.97 7.15 1imlA8 HIS 73 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.69 1imlA8 THR 74 H 0.00 -0.02 0.09 -0.55 8.28 7.80 1imlA8 THR 74 HA -0.18 0.13 0.42 -0.75 4.39 4.01 1imlA8 THR 74 HB -0.14 -0.12 0.21 -0.04 4.32 4.22 1imlA8 THR 74 HG23 -0.07 0.00 0.04 -0.04 1.22 1.15 1imlA8 PHE 75 H -0.11 0.04 0.11 -0.55 8.34 7.83 1imlA8 PHE 75 HA 0.02 0.15 0.35 -0.75 4.62 4.38 1imlA8 PHE 75 HB2 0.00 -0.10 0.19 -0.04 3.15 3.20 1imlA8 PHE 75 HB3 0.00 0.03 -0.03 -0.04 3.06 3.03 1imlA8 PHE 75 HD2 -0.00 0.03 0.03 -0.04 7.28 7.30 1imlA8 PHE 75 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 1imlA8 PHE 75 HZ -0.01 0.01 0.00 -0.04 7.32 7.27 1imlA8 LYS 76 H 0.21 0.00 -0.02 -0.55 8.42 8.06 1imlA8 LYS 76 HA 0.08 0.02 0.15 -0.75 4.32 3.81 1imlA8 LYS 76 HB2 0.08 -0.07 -0.35 -0.04 1.87 1.49 1imlA8 LYS 76 HB3 0.07 0.25 0.16 -0.04 1.79 2.23 1imlA8 LYS 76 HG2 0.03 0.01 -0.02 -0.04 1.46 1.45 1imlA8 LYS 76 HG3 0.03 0.00 0.03 -0.04 1.46 1.49 1imlA8 LYS 76 HD2 0.05 -0.05 0.01 -0.04 1.69 1.65 1imlA8 LYS 76 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 1imlA8 LYS 76 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1imlA8 LYS 76 HE3 0.02 0.02 0.00 -0.04 2.99 2.99