============================================================================= 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 19.314 2.491 -4.557 -99.200 -91.000 PHE 12 1.000 16.638 12.548 -0.651 -99.200 -91.000 TRP 23 1.040 5.991 3.694 0.454 -99.200 -91.000 TRP6 23 1.020 4.672 1.744 0.424 -99.200 -91.000 HIS 24 0.900 12.293 0.887 -4.201 -99.200 -91.000 HIS 42 0.900 0.350 5.751 -0.573 -99.200 -91.000 HIS 45 0.900 -3.747 -5.739 4.994 -99.200 -91.000 TYR 50 0.840 -3.492 -2.982 -2.801 -99.200 -91.000 HIS 53 0.900 -12.151 4.484 1.560 -99.200 -91.000 TYR 56 0.840 -6.860 -0.297 3.436 -99.200 -91.000 PHE 60 1.000 -7.883 -4.874 4.522 -99.200 -91.000 PHE 65 1.000 -13.947 -20.043 -5.763 -99.200 -91.000 HIS 73 0.900 -19.887 -16.166 -13.351 -99.200 -91.000 PHE 75 1.000 -17.312 -8.044 -19.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA11 PRO 1 HA -0.07 -0.07 0.08 -0.51 4.44 3.87 1imlA11 PRO 1 HB2 -0.04 -0.00 0.21 -0.04 2.28 2.40 1imlA11 PRO 1 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1imlA11 PRO 1 HG2 -0.03 -0.00 0.04 -0.04 2.03 2.00 1imlA11 PRO 1 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1imlA11 PRO 1 HD2 -0.04 0.02 0.04 -0.04 3.68 3.67 1imlA11 PRO 1 HD3 -0.02 -0.01 0.04 -0.04 3.65 3.63 1imlA11 LYS 2 H -0.17 0.23 0.18 -0.55 8.42 8.11 1imlA11 LYS 2 HA -0.14 0.03 1.07 -0.75 4.32 4.52 1imlA11 LYS 2 HB2 -0.13 0.10 -0.03 -0.04 1.87 1.76 1imlA11 LYS 2 HB3 -0.10 -0.00 0.00 -0.04 1.79 1.65 1imlA11 LYS 2 HG2 -0.10 0.01 -0.03 -0.04 1.46 1.31 1imlA11 LYS 2 HG3 -0.13 -0.08 0.11 -0.04 1.46 1.32 1imlA11 LYS 2 HD2 -0.18 -0.02 0.06 -0.04 1.69 1.52 1imlA11 LYS 2 HD3 -0.20 0.04 -0.17 -0.04 1.68 1.30 1imlA11 LYS 2 HE2 -0.13 0.02 -0.09 -0.04 2.99 2.75 1imlA11 LYS 2 HE3 -0.09 -0.00 -0.05 -0.04 2.99 2.80 1imlA11 CYS 3 H -0.16 0.33 0.17 -0.55 8.50 8.28 1imlA11 CYS 3 HA -0.39 0.39 0.47 -0.75 4.58 4.30 1imlA11 CYS 3 HB2 -0.56 0.05 -0.00 -0.04 2.97 2.42 1imlA11 CYS 3 HB3 0.03 -0.24 0.23 -0.04 2.97 2.95 1imlA11 PRO 4 HA -0.25 0.08 0.40 -0.51 4.44 4.16 1imlA11 PRO 4 HB2 -0.50 0.05 -0.15 -0.04 2.28 1.64 1imlA11 PRO 4 HB3 -0.44 -0.01 0.05 -0.04 2.02 1.58 1imlA11 PRO 4 HG2 -3.85 0.00 -0.07 -0.04 2.03 -1.93 1imlA11 PRO 4 HG3 -1.12 0.07 0.03 -0.04 2.03 0.98 1imlA11 PRO 4 HD2 -1.29 -0.10 0.16 -0.04 3.68 2.41 1imlA11 PRO 4 HD3 -1.04 0.66 0.43 -0.04 3.65 3.67 1imlA11 LYS 5 H 0.01 -0.13 -0.45 -0.55 8.42 7.30 1imlA11 LYS 5 HA 0.18 0.50 0.74 -0.75 4.32 4.99 1imlA11 LYS 5 HB2 0.51 -0.07 0.08 -0.04 1.87 2.34 1imlA11 LYS 5 HB3 0.20 -0.18 0.08 -0.04 1.79 1.86 1imlA11 LYS 5 HG2 0.12 0.05 0.07 -0.04 1.46 1.67 1imlA11 LYS 5 HG3 0.09 -0.01 -0.08 -0.04 1.46 1.42 1imlA11 LYS 5 HD2 0.08 -0.02 -0.39 -0.04 1.69 1.31 1imlA11 LYS 5 HD3 0.04 0.08 0.07 -0.04 1.68 1.83 1imlA11 LYS 5 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1imlA11 LYS 5 HE3 -0.01 0.13 0.04 -0.04 2.99 3.11 1imlA11 CYS 6 H 0.13 -0.07 0.04 -0.55 8.50 8.05 1imlA11 CYS 6 HA 0.05 0.25 0.63 -0.75 4.58 4.75 1imlA11 CYS 6 HB2 0.05 0.06 0.01 -0.04 2.97 3.05 1imlA11 CYS 6 HB3 0.09 0.01 -0.01 -0.04 2.97 3.03 1imlA11 ASP 7 H 0.02 0.15 -0.06 -0.55 8.40 7.96 1imlA11 ASP 7 HA -0.03 0.16 0.29 -0.75 4.63 4.30 1imlA11 ASP 7 HB2 -0.00 0.07 -0.52 -0.04 2.71 2.22 1imlA11 ASP 7 HB3 -0.00 -0.03 0.28 -0.04 2.70 2.90 1imlA11 LYS 8 H 0.09 -0.02 0.11 -0.55 8.42 8.06 1imlA11 LYS 8 HA 0.02 0.27 0.85 -0.75 4.32 4.70 1imlA11 LYS 8 HB2 0.08 -0.04 -0.06 -0.04 1.87 1.82 1imlA11 LYS 8 HB3 0.15 0.07 -0.00 -0.04 1.79 1.97 1imlA11 LYS 8 HG2 -0.02 0.00 0.04 -0.04 1.46 1.44 1imlA11 LYS 8 HG3 -0.00 -0.09 0.17 -0.04 1.46 1.49 1imlA11 LYS 8 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1imlA11 LYS 8 HD3 0.01 0.17 0.13 -0.04 1.68 1.95 1imlA11 LYS 8 HE2 -0.01 -0.09 -0.12 -0.04 2.99 2.74 1imlA11 LYS 8 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1imlA11 GLU 9 H -0.04 0.21 0.18 -0.55 8.60 8.41 1imlA11 GLU 9 HA -0.09 0.15 1.07 -0.75 4.29 4.66 1imlA11 GLU 9 HB2 -0.20 -0.01 -0.15 -0.04 2.09 1.69 1imlA11 GLU 9 HB3 -0.11 0.13 0.07 -0.04 1.99 2.04 1imlA11 GLU 9 HG2 -0.05 0.04 -0.17 -0.04 2.34 2.11 1imlA11 GLU 9 HG3 -0.05 -0.04 0.01 -0.04 2.34 2.22 1imlA11 VAL 10 H -0.14 0.90 0.22 -0.55 8.24 8.68 1imlA11 VAL 10 HA 0.09 0.05 0.10 -0.75 4.13 3.62 1imlA11 VAL 10 HB -0.14 0.01 -0.26 -0.04 2.12 1.68 1imlA11 VAL 10 HG13 -0.01 0.04 -0.27 -0.04 0.97 0.69 1imlA11 VAL 10 HG23 -0.74 -0.04 -0.50 -0.04 0.95 -0.38 1imlA11 TYR 11 H 0.01 0.12 0.13 -0.55 8.29 8.01 1imlA11 TYR 11 HA 0.11 0.12 0.72 -0.75 4.56 4.75 1imlA11 TYR 11 HB2 0.08 -0.04 -0.05 -0.04 3.06 3.01 1imlA11 TYR 11 HB3 0.08 -0.03 0.06 -0.04 2.98 3.05 1imlA11 TYR 11 HD2 0.05 -0.02 0.04 -0.04 7.15 7.17 1imlA11 TYR 11 HE2 0.00 0.00 0.01 -0.04 6.85 6.82 1imlA11 PHE 12 H 0.34 0.15 0.07 -0.55 8.34 8.34 1imlA11 PHE 12 HA 0.06 0.14 -0.06 -0.75 4.62 4.00 1imlA11 PHE 12 HB2 0.06 0.06 0.15 -0.04 3.15 3.37 1imlA11 PHE 12 HB3 0.06 -0.13 0.24 -0.04 3.06 3.19 1imlA11 PHE 12 HD2 0.03 -0.01 0.02 -0.04 7.28 7.28 1imlA11 PHE 12 HE2 0.02 0.01 -0.03 -0.04 7.38 7.35 1imlA11 PHE 12 HZ 0.02 0.01 -0.03 -0.04 7.32 7.29 1imlA11 ALA 13 H 0.13 0.11 0.10 -0.55 8.40 8.20 1imlA11 ALA 13 HA -0.32 0.09 -0.13 -0.75 4.34 3.23 1imlA11 ALA 13 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1imlA11 GLU 14 H 0.09 0.14 -0.84 -0.55 8.60 7.44 1imlA11 GLU 14 HA 0.05 0.11 0.65 -0.75 4.29 4.35 1imlA11 GLU 14 HB2 0.25 0.17 -0.00 -0.04 2.09 2.47 1imlA11 GLU 14 HB3 0.22 -0.13 0.21 -0.04 1.99 2.24 1imlA11 GLU 14 HG2 0.08 -0.01 -0.24 -0.04 2.34 2.13 1imlA11 GLU 14 HG3 0.19 -0.06 -0.09 -0.04 2.34 2.34 1imlA11 ARG 15 H -0.06 0.36 -0.06 -0.55 8.46 8.15 1imlA11 ARG 15 HA 0.05 0.32 0.62 -0.75 4.34 4.58 1imlA11 ARG 15 HB2 0.05 -0.12 -0.08 -0.04 1.90 1.71 1imlA11 ARG 15 HB3 0.05 0.10 -0.02 -0.04 1.80 1.89 1imlA11 ARG 15 HG2 -0.17 -0.13 -0.06 -0.04 1.67 1.27 1imlA11 ARG 15 HG3 -0.22 -0.01 -0.01 -0.04 1.67 1.38 1imlA11 ARG 15 HD2 -0.07 -0.04 -0.19 -0.04 3.22 2.87 1imlA11 ARG 15 HD3 0.02 0.00 -0.81 -0.04 3.22 2.39 1imlA11 VAL 16 H 0.11 0.32 0.25 -0.55 8.24 8.37 1imlA11 VAL 16 HA 0.04 0.09 0.39 -0.75 4.13 3.90 1imlA11 VAL 16 HB -0.03 -0.01 0.07 -0.04 2.12 2.11 1imlA11 VAL 16 HG13 -0.03 0.04 -0.23 -0.04 0.97 0.70 1imlA11 VAL 16 HG23 -0.10 0.02 -0.25 -0.04 0.95 0.58 1imlA11 THR 17 H 0.10 0.18 0.12 -0.55 8.28 8.13 1imlA11 THR 17 HA 0.28 0.23 0.96 -0.75 4.39 5.11 1imlA11 THR 17 HB 0.09 0.01 0.03 -0.04 4.32 4.42 1imlA11 THR 17 HG23 0.08 -0.02 -0.13 -0.04 1.22 1.12 1imlA11 SER 18 H 0.32 0.50 0.14 -0.55 8.46 8.87 1imlA11 SER 18 HA 0.14 -0.01 0.37 -0.75 4.49 4.24 1imlA11 SER 18 HB2 0.30 0.27 -0.10 -0.04 3.95 4.38 1imlA11 SER 18 HB3 0.54 0.02 -0.17 -0.04 3.93 4.28 1imlA11 LEU 19 H 0.06 0.18 0.10 -0.55 8.37 8.16 1imlA11 LEU 19 HA 0.04 0.04 0.27 -0.75 4.35 3.94 1imlA11 LEU 19 HB2 0.28 0.17 -0.53 -0.04 1.64 1.52 1imlA11 LEU 19 HB3 0.07 0.04 0.13 -0.04 1.64 1.83 1imlA11 LEU 19 HG 0.11 0.05 -0.13 -0.04 1.64 1.63 1imlA11 LEU 19 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1imlA11 LEU 19 HD23 0.01 -0.03 -0.27 -0.04 0.89 0.56 1imlA11 GLY 20 H 0.06 -0.00 -0.37 -0.55 8.43 7.57 1imlA11 GLY 20 HA2 0.02 -0.03 0.20 -0.51 4.01 3.69 1imlA11 GLY 20 HA3 -0.00 0.09 0.39 -0.51 4.01 3.97 1imlA11 LYS 21 H 0.00 0.39 -0.26 -0.55 8.42 8.00 1imlA11 LYS 21 HA -0.09 0.04 0.46 -0.75 4.32 3.98 1imlA11 LYS 21 HB2 -0.23 0.02 -0.07 -0.04 1.87 1.55 1imlA11 LYS 21 HB3 -0.34 0.16 0.19 -0.04 1.79 1.77 1imlA11 LYS 21 HG2 -0.10 0.14 0.04 -0.04 1.46 1.49 1imlA11 LYS 21 HG3 -0.16 -0.03 0.07 -0.04 1.46 1.31 1imlA11 LYS 21 HD2 -0.12 -0.06 0.15 -0.04 1.69 1.62 1imlA11 LYS 21 HD3 -0.11 -0.19 0.26 -0.04 1.68 1.60 1imlA11 LYS 21 HE2 -0.06 0.01 0.12 -0.04 2.99 3.02 1imlA11 LYS 21 HE3 -0.06 -0.05 0.08 -0.04 2.99 2.93 1imlA11 ASP 22 H -0.16 0.05 0.18 -0.55 8.40 7.92 1imlA11 ASP 22 HA 0.10 0.23 0.88 -0.75 4.63 5.09 1imlA11 ASP 22 HB2 -0.08 -0.12 -0.12 -0.04 2.71 2.36 1imlA11 ASP 22 HB3 0.04 0.04 0.08 -0.04 2.70 2.82 1imlA11 TRP 23 H 0.25 0.57 0.35 -0.55 7.97 8.59 1imlA11 TRP 23 HA -0.26 0.03 0.81 -0.75 4.62 4.45 1imlA11 TRP 23 HB2 -0.08 0.03 -0.27 -0.04 3.23 2.87 1imlA11 TRP 23 HB3 -0.11 -0.10 -0.02 -0.04 3.23 2.96 1imlA11 TRP 23 HD1 -0.01 0.11 -0.37 -0.04 7.22 6.90 1imlA11 TRP 23 HE1 0.05 0.03 -0.05 -0.04 10.20 10.19 1imlA11 TRP 23 HE3 -0.07 -0.14 -0.03 -0.04 7.59 7.30 1imlA11 TRP 23 HZ2 0.03 -0.04 -0.25 -0.04 7.44 7.13 1imlA11 TRP 23 HZ3 -0.06 0.19 -0.19 -0.04 7.13 7.02 1imlA11 TRP 23 HH2 -0.02 -0.04 -0.25 -0.04 7.19 6.84 1imlA11 HIS 24 H 0.01 0.02 0.14 -0.55 8.41 8.03 1imlA11 HIS 24 HA 0.08 0.53 0.67 -0.75 4.63 5.15 1imlA11 HIS 24 HB2 0.07 -0.09 0.11 -0.04 3.26 3.32 1imlA11 HIS 24 HB3 0.06 0.05 0.12 -0.04 3.20 3.40 1imlA11 HIS 24 HD2 0.05 0.12 -0.13 -0.04 6.97 6.96 1imlA11 HIS 24 HE1 -0.03 -0.13 -0.16 -0.04 7.75 7.40 1imlA11 ARG 25 H 0.13 0.41 0.23 -0.55 8.46 8.68 1imlA11 ARG 25 HA -0.00 0.08 0.24 -0.75 4.34 3.90 1imlA11 ARG 25 HB2 0.02 0.05 0.02 -0.04 1.90 1.95 1imlA11 ARG 25 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 1imlA11 ARG 25 HG2 -0.03 -0.00 0.01 -0.04 1.67 1.61 1imlA11 ARG 25 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.65 1imlA11 ARG 25 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1imlA11 ARG 25 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1imlA11 PRO 26 HA -0.01 0.11 0.26 -0.51 4.44 4.28 1imlA11 PRO 26 HB2 0.02 0.05 -0.16 -0.04 2.28 2.15 1imlA11 PRO 26 HB3 0.01 0.04 0.03 -0.04 2.02 2.05 1imlA11 PRO 26 HG2 0.05 -0.01 -0.01 -0.04 2.03 2.02 1imlA11 PRO 26 HG3 0.02 0.05 0.03 -0.04 2.03 2.09 1imlA11 PRO 26 HD2 0.11 -0.07 0.10 -0.04 3.68 3.78 1imlA11 PRO 26 HD3 0.04 0.13 0.13 -0.04 3.65 3.92 1imlA11 CYS 27 H 0.09 -0.00 -0.55 -0.55 8.50 7.49 1imlA11 CYS 27 HA 0.03 0.07 0.27 -0.75 4.58 4.20 1imlA11 CYS 27 HB2 0.18 0.02 0.13 -0.04 2.97 3.26 1imlA11 CYS 27 HB3 0.15 -0.00 -0.11 -0.04 2.97 2.96 1imlA11 LEU 28 H -0.10 0.37 -0.12 -0.55 8.37 7.98 1imlA11 LEU 28 HA -0.45 -0.03 0.35 -0.75 4.35 3.47 1imlA11 LEU 28 HB2 -0.49 -0.02 0.07 -0.04 1.64 1.16 1imlA11 LEU 28 HB3 -0.42 0.15 0.20 -0.04 1.64 1.53 1imlA11 LEU 28 HG -1.11 -0.07 -0.04 -0.04 1.64 0.38 1imlA11 LEU 28 HD13 -2.12 -0.02 -0.13 -0.04 0.93 -1.39 1imlA11 LEU 28 HD23 -0.95 0.02 -0.06 -0.04 0.89 -0.15 1imlA11 LYS 29 H -0.23 0.30 0.38 -0.55 8.42 8.32 1imlA11 LYS 29 HA -0.15 0.04 0.57 -0.75 4.32 4.03 1imlA11 LYS 29 HB2 -0.06 -0.09 -0.27 -0.04 1.87 1.41 1imlA11 LYS 29 HB3 -0.09 0.10 -0.25 -0.04 1.79 1.51 1imlA11 LYS 29 HG2 -0.08 0.11 0.12 -0.04 1.46 1.57 1imlA11 LYS 29 HG3 -0.04 -0.08 -0.27 -0.04 1.46 1.02 1imlA11 LYS 29 HD2 -0.04 0.28 -0.07 -0.04 1.69 1.82 1imlA11 LYS 29 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.55 1imlA11 LYS 29 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1imlA11 LYS 29 HE3 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1imlA11 CYS 30 H -0.05 0.54 0.09 -0.55 8.50 8.53 1imlA11 CYS 30 HA 0.12 0.07 0.51 -0.75 4.58 4.53 1imlA11 CYS 30 HB2 0.04 0.22 0.19 -0.04 2.97 3.38 1imlA11 CYS 30 HB3 0.05 -0.27 0.21 -0.04 2.97 2.92 1imlA11 GLU 31 H 0.25 0.36 0.32 -0.55 8.60 8.98 1imlA11 GLU 31 HA 0.09 0.17 0.30 -0.75 4.29 4.09 1imlA11 GLU 31 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 1imlA11 GLU 31 HB3 0.40 -0.01 0.15 -0.04 1.99 2.48 1imlA11 GLU 31 HG2 0.05 0.01 -0.01 -0.04 2.34 2.35 1imlA11 GLU 31 HG3 0.04 0.03 0.04 -0.04 2.34 2.42 1imlA11 LYS 32 H 0.19 -0.18 -0.59 -0.55 8.42 7.29 1imlA11 LYS 32 HA 0.06 0.30 0.88 -0.75 4.32 4.80 1imlA11 LYS 32 HB2 0.02 -0.07 0.04 -0.04 1.87 1.82 1imlA11 LYS 32 HB3 0.04 -0.10 0.12 -0.04 1.79 1.80 1imlA11 LYS 32 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1imlA11 LYS 32 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 1imlA11 LYS 32 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.51 1imlA11 LYS 32 HD3 -0.06 0.03 -0.02 -0.04 1.68 1.60 1imlA11 LYS 32 HE2 0.02 0.02 0.16 -0.04 2.99 3.15 1imlA11 LYS 32 HE3 0.02 0.05 0.05 -0.04 2.99 3.06 1imlA11 CYS 33 H 0.06 -0.06 0.07 -0.55 8.50 8.02 1imlA11 CYS 33 HA 0.02 0.28 0.30 -0.75 4.58 4.42 1imlA11 CYS 33 HB2 0.02 0.09 0.02 -0.04 2.97 3.05 1imlA11 CYS 33 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.89 1imlA11 GLY 34 H 0.04 0.11 -0.00 -0.55 8.43 8.03 1imlA11 GLY 34 HA2 0.01 0.21 0.23 -0.51 4.01 3.95 1imlA11 GLY 34 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 1imlA11 LYS 35 H 0.01 -0.07 0.03 -0.55 8.42 7.84 1imlA11 LYS 35 HA -0.01 0.18 0.87 -0.75 4.32 4.60 1imlA11 LYS 35 HB2 0.01 -0.05 0.01 -0.04 1.87 1.79 1imlA11 LYS 35 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 1imlA11 LYS 35 HG2 -0.02 0.09 0.02 -0.04 1.46 1.52 1imlA11 LYS 35 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1imlA11 LYS 35 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1imlA11 LYS 35 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1imlA11 LYS 35 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.89 1imlA11 LYS 35 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1imlA11 THR 36 H -0.03 0.17 0.12 -0.55 8.28 7.98 1imlA11 THR 36 HA -0.08 0.11 0.50 -0.75 4.39 4.17 1imlA11 THR 36 HB -0.04 -0.07 0.13 -0.04 4.32 4.29 1imlA11 THR 36 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.09 1imlA11 LEU 37 H -0.18 0.69 0.33 -0.55 8.37 8.66 1imlA11 LEU 37 HA -0.12 0.01 0.79 -0.75 4.35 4.28 1imlA11 LEU 37 HB2 -0.51 0.10 -0.04 -0.04 1.64 1.15 1imlA11 LEU 37 HB3 -0.44 -0.02 -0.09 -0.04 1.64 1.06 1imlA11 LEU 37 HG -0.18 0.01 -0.11 -0.04 1.64 1.33 1imlA11 LEU 37 HD13 -0.32 -0.07 -0.32 -0.04 0.93 0.18 1imlA11 LEU 37 HD23 -0.04 -0.03 -0.21 -0.04 0.89 0.56 1imlA11 THR 38 H -0.07 0.11 0.10 -0.55 8.28 7.87 1imlA11 THR 38 HA -0.07 0.12 0.41 -0.75 4.39 4.09 1imlA11 THR 38 HB -0.03 0.06 0.11 -0.04 4.32 4.42 1imlA11 THR 38 HG23 0.00 0.03 -0.03 -0.04 1.22 1.19 1imlA11 SER 39 H -0.02 0.13 0.14 -0.55 8.46 8.17 1imlA11 SER 39 HA 0.03 0.23 0.38 -0.75 4.49 4.38 1imlA11 SER 39 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1imlA11 SER 39 HB3 0.01 -0.03 0.19 -0.04 3.93 4.06 1imlA11 GLY 40 H 0.08 0.27 -0.69 -0.55 8.43 7.55 1imlA11 GLY 40 HA2 0.01 0.11 0.75 -0.51 4.01 4.37 1imlA11 GLY 40 HA3 0.02 0.05 0.11 -0.51 4.01 3.68 1imlA11 GLY 41 H -0.02 0.20 0.15 -0.55 8.43 8.21 1imlA11 GLY 41 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1imlA11 GLY 41 HA3 0.02 0.07 0.08 -0.51 4.01 3.67 1imlA11 HIS 42 H 0.06 0.08 -0.67 -0.55 8.41 7.34 1imlA11 HIS 42 HA -0.05 -0.13 0.83 -0.75 4.63 4.53 1imlA11 HIS 42 HB2 -0.14 0.06 0.12 -0.04 3.26 3.26 1imlA11 HIS 42 HB3 -0.12 0.01 -0.09 -0.04 3.20 2.96 1imlA11 HIS 42 HD2 -0.13 -0.05 -0.23 -0.04 6.97 6.50 1imlA11 HIS 42 HE1 -0.69 -0.01 -0.18 -0.04 7.75 6.82 1imlA11 ALA 43 H 0.10 0.49 0.31 -0.55 8.40 8.75 1imlA11 ALA 43 HA -0.25 0.10 0.43 -0.75 4.34 3.88 1imlA11 ALA 43 HB3 -0.43 -0.00 -0.20 -0.04 1.41 0.74 1imlA11 GLU 44 H -0.30 0.21 0.10 -0.55 8.60 8.06 1imlA11 GLU 44 HA 0.12 0.19 0.42 -0.75 4.29 4.26 1imlA11 GLU 44 HB2 0.33 0.15 -0.38 -0.04 2.09 2.15 1imlA11 GLU 44 HB3 0.14 -0.07 -0.25 -0.04 1.99 1.78 1imlA11 GLU 44 HG2 0.53 0.04 -0.25 -0.04 2.34 2.62 1imlA11 GLU 44 HG3 0.15 -0.04 -0.36 -0.04 2.34 2.05 1imlA11 HIS 45 H 0.25 0.64 0.01 -0.55 8.41 8.77 1imlA11 HIS 45 HA 0.17 0.10 0.86 -0.75 4.63 5.00 1imlA11 HIS 45 HB2 0.31 0.02 -0.29 -0.04 3.26 3.25 1imlA11 HIS 45 HB3 0.54 0.05 0.01 -0.04 3.20 3.76 1imlA11 HIS 45 HD2 0.29 0.03 0.06 -0.04 6.97 7.31 1imlA11 HIS 45 HE1 0.07 0.01 -0.04 -0.04 7.75 7.74 1imlA11 GLU 46 H -0.35 0.18 0.16 -0.55 8.60 8.05 1imlA11 GLU 46 HA -0.14 0.05 0.29 -0.75 4.29 3.74 1imlA11 GLU 46 HB2 -0.39 -0.05 -0.10 -0.04 2.09 1.51 1imlA11 GLU 46 HB3 -0.03 0.19 -0.18 -0.04 1.99 1.94 1imlA11 GLU 46 HG2 0.02 0.03 0.09 -0.04 2.34 2.44 1imlA11 GLU 46 HG3 -0.03 0.03 0.16 -0.04 2.34 2.46 1imlA11 GLY 47 H -0.01 0.01 -0.28 -0.55 8.43 7.61 1imlA11 GLY 47 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 1imlA11 GLY 47 HA3 0.01 0.21 0.62 -0.51 4.01 4.33 1imlA11 LYS 48 H 0.07 0.29 -0.70 -0.55 8.42 7.52 1imlA11 LYS 48 HA -0.09 0.21 0.79 -0.75 4.32 4.47 1imlA11 LYS 48 HB2 0.16 0.01 0.16 -0.04 1.87 2.16 1imlA11 LYS 48 HB3 -0.42 -0.01 0.06 -0.04 1.79 1.38 1imlA11 LYS 48 HG2 0.07 0.16 -0.06 -0.04 1.46 1.58 1imlA11 LYS 48 HG3 0.16 -0.07 0.02 -0.04 1.46 1.53 1imlA11 LYS 48 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 1imlA11 LYS 48 HD3 -0.01 0.09 -0.02 -0.04 1.68 1.69 1imlA11 LYS 48 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1imlA11 LYS 48 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 1imlA11 PRO 49 HA -0.09 0.24 0.74 -0.51 4.44 4.82 1imlA11 PRO 49 HB2 -0.42 -0.09 -0.10 -0.04 2.28 1.63 1imlA11 PRO 49 HB3 -0.64 0.06 0.09 -0.04 2.02 1.50 1imlA11 PRO 49 HG2 -0.25 0.02 0.11 -0.04 2.03 1.86 1imlA11 PRO 49 HG3 -0.34 -0.02 0.00 -0.04 2.03 1.63 1imlA11 PRO 49 HD2 -0.11 0.10 0.31 -0.04 3.68 3.94 1imlA11 PRO 49 HD3 0.29 0.41 0.08 -0.04 3.65 4.39 1imlA11 TYR 50 H 0.03 0.43 0.05 -0.55 8.29 8.24 1imlA11 TYR 50 HA -0.02 0.04 0.37 -0.75 4.56 4.19 1imlA11 TYR 50 HB2 0.06 0.07 -0.32 -0.04 3.06 2.84 1imlA11 TYR 50 HB3 0.05 -0.22 0.07 -0.04 2.98 2.83 1imlA11 TYR 50 HD2 0.08 -0.25 -0.12 -0.04 7.15 6.82 1imlA11 TYR 50 HE2 0.14 0.06 -0.04 -0.04 6.85 6.97 1imlA11 CYS 51 H 0.17 0.04 0.09 -0.55 8.50 8.25 1imlA11 CYS 51 HA 0.08 0.15 0.34 -0.75 4.58 4.38 1imlA11 CYS 51 HB2 0.08 -0.23 0.00 -0.04 2.97 2.78 1imlA11 CYS 51 HB3 0.08 0.18 -0.17 -0.04 2.97 3.02 1imlA11 ASN 52 H 0.06 0.49 0.41 -0.55 8.53 8.95 1imlA11 ASN 52 HA -0.02 0.01 0.16 -0.75 4.76 4.17 1imlA11 ASN 52 HB2 0.00 0.15 -0.31 -0.04 2.88 2.68 1imlA11 ASN 52 HB3 0.09 -0.01 0.13 -0.04 2.79 2.97 1imlA11 ASN 52 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1imlA11 ASN 52 HD22 -0.01 -0.07 0.04 -0.04 7.74 7.65 1imlA11 HIS 53 H 0.14 0.24 -0.07 -0.55 8.41 8.17 1imlA11 HIS 53 HA 0.06 -0.11 0.50 -0.75 4.63 4.33 1imlA11 HIS 53 HB2 0.03 0.00 -0.20 -0.04 3.26 3.05 1imlA11 HIS 53 HB3 0.02 0.05 -0.11 -0.04 3.20 3.11 1imlA11 HIS 53 HD2 0.04 -0.10 -0.29 -0.04 6.97 6.57 1imlA11 HIS 53 HE1 -0.02 0.04 0.01 -0.04 7.75 7.74 1imlA11 PRO 54 HA 0.27 0.14 0.35 -0.51 4.44 4.69 1imlA11 PRO 54 HB2 0.06 0.07 -0.13 -0.04 2.28 2.24 1imlA11 PRO 54 HB3 0.11 0.09 0.05 -0.04 2.02 2.23 1imlA11 PRO 54 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 1imlA11 PRO 54 HG3 0.05 0.08 0.04 -0.04 2.03 2.17 1imlA11 PRO 54 HD2 0.05 0.02 0.13 -0.04 3.68 3.84 1imlA11 PRO 54 HD3 0.06 0.18 0.36 -0.04 3.65 4.22 1imlA11 CYS 55 H 0.06 0.18 -0.18 -0.55 8.50 8.00 1imlA11 CYS 55 HA -0.00 0.14 0.22 -0.75 4.58 4.18 1imlA11 CYS 55 HB2 0.05 -0.05 0.08 -0.04 2.97 3.01 1imlA11 CYS 55 HB3 -0.03 0.06 0.03 -0.04 2.97 2.99 1imlA11 TYR 56 H 0.07 0.33 -0.23 -0.55 8.29 7.91 1imlA11 TYR 56 HA -0.13 0.02 0.37 -0.75 4.56 4.07 1imlA11 TYR 56 HB2 -0.05 0.03 -0.08 -0.04 3.06 2.92 1imlA11 TYR 56 HB3 -0.24 0.23 0.07 -0.04 2.98 3.00 1imlA11 TYR 56 HD2 -0.18 0.06 0.01 -0.04 7.15 7.00 1imlA11 TYR 56 HE2 -0.42 -0.01 -0.05 -0.04 6.85 6.34 1imlA11 SER 57 H -0.25 0.04 -0.33 -0.55 8.46 7.38 1imlA11 SER 57 HA -0.36 0.07 0.15 -0.75 4.49 3.59 1imlA11 SER 57 HB2 -0.06 0.01 0.09 -0.04 3.95 3.95 1imlA11 SER 57 HB3 -0.72 -0.03 0.10 -0.04 3.93 3.24 1imlA11 ALA 58 H -0.06 0.12 -0.56 -0.55 8.40 7.35 1imlA11 ALA 58 HA -0.01 0.15 0.59 -0.75 4.34 4.30 1imlA11 ALA 58 HB3 -0.01 -0.05 -0.01 -0.04 1.41 1.30 1imlA11 MET 59 H -0.04 0.72 0.11 -0.55 8.47 8.71 1imlA11 MET 59 HA -0.03 0.03 0.31 -0.75 4.52 4.07 1imlA11 MET 59 HB2 -0.08 0.10 0.16 -0.04 2.15 2.29 1imlA11 MET 59 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.92 1imlA11 MET 59 HG2 -0.06 0.02 0.02 -0.04 2.63 2.56 1imlA11 MET 59 HG3 -0.11 -0.06 0.02 -0.04 2.56 2.36 1imlA11 MET 59 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.03 1imlA11 PHE 60 H 0.10 0.37 -0.20 -0.55 8.34 8.06 1imlA11 PHE 60 HA -0.14 -0.09 0.14 -0.75 4.62 3.78 1imlA11 PHE 60 HB2 -0.42 0.29 0.16 -0.04 3.15 3.14 1imlA11 PHE 60 HB3 -0.26 -0.04 0.10 -0.04 3.06 2.82 1imlA11 PHE 60 HD2 -0.20 0.00 -0.01 -0.04 7.28 7.03 1imlA11 PHE 60 HE2 -0.14 -0.03 -0.03 -0.04 7.38 7.14 1imlA11 PHE 60 HZ -2.05 -0.05 -0.03 -0.04 7.32 5.15 1imlA11 GLY 61 H -0.12 0.18 0.29 -0.55 8.43 8.23 1imlA11 GLY 61 HA2 -0.04 -0.11 0.32 -0.51 4.01 3.66 1imlA11 GLY 61 HA3 -0.02 0.15 0.53 -0.51 4.01 4.16 1imlA11 PRO 62 HA -0.03 0.15 0.41 -0.51 4.44 4.46 1imlA11 PRO 62 HB2 -0.03 -0.15 0.04 -0.04 2.28 2.10 1imlA11 PRO 62 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 1imlA11 PRO 62 HG2 -0.09 -0.00 0.10 -0.04 2.03 1.99 1imlA11 PRO 62 HG3 -0.15 0.06 0.09 -0.04 2.03 1.99 1imlA11 PRO 62 HD2 -0.09 0.08 0.18 -0.04 3.68 3.81 1imlA11 PRO 62 HD3 -0.17 -0.02 0.26 -0.04 3.65 3.67 1imlA11 LYS 63 H -0.02 0.02 0.01 -0.55 8.42 7.87 1imlA11 LYS 63 HA 0.00 -0.06 0.38 -0.75 4.32 3.89 1imlA11 LYS 63 HB2 0.00 0.29 0.28 -0.04 1.87 2.40 1imlA11 LYS 63 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1imlA11 LYS 63 HG2 -0.01 -0.06 -0.05 -0.04 1.46 1.31 1imlA11 LYS 63 HG3 -0.01 0.04 -0.44 -0.04 1.46 1.00 1imlA11 LYS 63 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1imlA11 LYS 63 HD3 -0.01 0.07 -0.07 -0.04 1.68 1.63 1imlA11 LYS 63 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1imlA11 LYS 63 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1imlA11 GLY 64 H 0.02 0.02 0.07 -0.55 8.43 8.00 1imlA11 GLY 64 HA2 0.08 0.01 0.33 -0.51 4.01 3.91 1imlA11 GLY 64 HA3 0.05 -0.03 0.32 -0.51 4.01 3.84 1imlA11 PHE 65 H 0.21 0.15 0.31 -0.55 8.34 8.46 1imlA11 PHE 65 HA 0.01 0.02 0.40 -0.75 4.62 4.29 1imlA11 PHE 65 HB2 0.00 -0.05 -0.36 -0.04 3.15 2.69 1imlA11 PHE 65 HB3 0.00 0.02 0.08 -0.04 3.06 3.12 1imlA11 PHE 65 HD2 0.01 0.01 0.07 -0.04 7.28 7.33 1imlA11 PHE 65 HE2 0.02 -0.01 0.04 -0.04 7.38 7.39 1imlA11 PHE 65 HZ 0.02 -0.01 0.04 -0.04 7.32 7.32 1imlA11 GLY 66 H -0.22 0.19 0.22 -0.55 8.43 8.07 1imlA11 GLY 66 HA2 0.04 0.07 0.29 -0.51 4.01 3.89 1imlA11 GLY 66 HA3 -0.04 0.12 0.50 -0.51 4.01 4.08 1imlA11 ARG 67 H -0.03 0.25 0.11 -0.55 8.46 8.23 1imlA11 ARG 67 HA -0.08 0.11 0.88 -0.75 4.34 4.49 1imlA11 ARG 67 HB2 -0.01 -0.01 0.08 -0.04 1.90 1.91 1imlA11 ARG 67 HB3 -0.02 0.03 -0.05 -0.04 1.80 1.72 1imlA11 ARG 67 HG2 0.01 0.05 -0.12 -0.04 1.67 1.56 1imlA11 ARG 67 HG3 0.01 0.00 -0.02 -0.04 1.67 1.61 1imlA11 ARG 67 HD2 -0.04 -0.06 0.11 -0.04 3.22 3.18 1imlA11 ARG 67 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1imlA11 GLY 68 H -0.10 0.11 0.04 -0.55 8.43 7.94 1imlA11 GLY 68 HA2 -0.06 0.07 0.32 -0.51 4.01 3.83 1imlA11 GLY 68 HA3 -0.07 0.10 0.42 -0.51 4.01 3.96 1imlA11 GLY 69 H -0.15 0.07 -0.06 -0.55 8.43 7.74 1imlA11 GLY 69 HA2 -0.49 0.02 0.34 -0.51 4.01 3.36 1imlA11 GLY 69 HA3 -0.37 0.19 0.79 -0.51 4.01 4.11 1imlA11 ALA 70 H -0.16 0.13 -0.08 -0.55 8.40 7.75 1imlA11 ALA 70 HA -0.06 0.09 0.17 -0.75 4.34 3.78 1imlA11 ALA 70 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.29 1imlA11 GLU 71 H -0.00 0.17 0.10 -0.55 8.60 8.32 1imlA11 GLU 71 HA 0.03 0.06 0.39 -0.75 4.29 4.01 1imlA11 GLU 71 HB2 0.16 0.12 0.10 -0.04 2.09 2.43 1imlA11 GLU 71 HB3 0.07 -0.02 0.08 -0.04 1.99 2.07 1imlA11 GLU 71 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 1imlA11 GLU 71 HG3 0.04 0.07 -0.13 -0.04 2.34 2.27 1imlA11 SER 72 H 0.18 0.23 0.28 -0.55 8.46 8.61 1imlA11 SER 72 HA 0.09 0.06 0.50 -0.75 4.49 4.38 1imlA11 SER 72 HB2 0.13 0.02 0.07 -0.04 3.95 4.12 1imlA11 SER 72 HB3 0.05 0.12 -0.31 -0.04 3.93 3.75 1imlA11 HIS 73 H 0.17 0.01 0.12 -0.55 8.41 8.17 1imlA11 HIS 73 HA 0.05 -0.01 0.31 -0.75 4.63 4.23 1imlA11 HIS 73 HB2 0.01 0.19 -0.28 -0.04 3.26 3.15 1imlA11 HIS 73 HB3 0.01 -0.05 0.22 -0.04 3.20 3.34 1imlA11 HIS 73 HD2 -0.01 0.04 -0.04 -0.04 6.97 6.91 1imlA11 HIS 73 HE1 -0.03 -0.02 0.04 -0.04 7.75 7.70 1imlA11 THR 74 H 0.07 0.12 0.16 -0.55 8.28 8.08 1imlA11 THR 74 HA 0.00 -0.00 0.29 -0.75 4.39 3.93 1imlA11 THR 74 HB 0.04 -0.03 -0.09 -0.04 4.32 4.19 1imlA11 THR 74 HG23 -0.02 0.06 -0.20 -0.04 1.22 1.02 1imlA11 PHE 75 H 0.11 0.04 -0.30 -0.55 8.34 7.63 1imlA11 PHE 75 HA 0.00 0.19 0.89 -0.75 4.62 4.94 1imlA11 PHE 75 HB2 0.00 0.02 -0.10 -0.04 3.15 3.03 1imlA11 PHE 75 HB3 -0.00 -0.06 -0.19 -0.04 3.06 2.77 1imlA11 PHE 75 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 1imlA11 PHE 75 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1imlA11 PHE 75 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 1imlA11 LYS 76 H 0.25 0.25 0.03 -0.55 8.42 8.39 1imlA11 LYS 76 HA 0.07 0.24 0.70 -0.75 4.32 4.58 1imlA11 LYS 76 HB2 0.03 0.01 -0.09 -0.04 1.87 1.78 1imlA11 LYS 76 HB3 0.06 0.02 0.06 -0.04 1.79 1.89 1imlA11 LYS 76 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1imlA11 LYS 76 HG3 0.03 0.02 0.05 -0.04 1.46 1.53 1imlA11 LYS 76 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 1imlA11 LYS 76 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1imlA11 LYS 76 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 1imlA11 LYS 76 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86