============================================================================= 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 20.607 8.098 -3.581 -99.200 -91.000 PHE 12 1.000 17.040 11.262 2.312 -99.200 -91.000 TRP 23 1.040 6.203 3.012 0.667 -99.200 -91.000 TRP6 23 1.020 5.145 0.920 0.466 -99.200 -91.000 HIS 24 0.900 12.521 1.590 -4.670 -99.200 -91.000 HIS 42 0.900 0.137 5.798 -0.565 -99.200 -91.000 HIS 45 0.900 -4.658 -3.351 1.281 -99.200 -91.000 TYR 50 0.840 -3.267 -3.207 -2.690 -99.200 -91.000 HIS 53 0.900 -12.363 6.035 -0.241 -99.200 -91.000 TYR 56 0.840 -7.634 0.501 3.243 -99.200 -91.000 PHE 60 1.000 -8.885 -4.922 3.264 -99.200 -91.000 PHE 65 1.000 -16.987 2.176 17.177 -99.200 -91.000 HIS 73 0.900 -17.539 -10.823 29.421 -99.200 -91.000 PHE 75 1.000 -23.626 -5.101 31.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA2 PRO 1 HA -0.09 -0.02 0.16 -0.51 4.44 3.99 1imlA2 PRO 1 HB2 -0.16 -0.01 -0.03 -0.04 2.28 2.05 1imlA2 PRO 1 HB3 -0.15 -0.08 0.14 -0.04 2.02 1.89 1imlA2 PRO 1 HG2 -0.21 0.00 -0.02 -0.04 2.03 1.77 1imlA2 PRO 1 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 1imlA2 PRO 1 HD2 -0.10 0.06 0.04 -0.04 3.68 3.64 1imlA2 PRO 1 HD3 -0.06 -0.01 0.04 -0.04 3.65 3.58 1imlA2 LYS 2 H -0.18 0.23 0.17 -0.55 8.42 8.09 1imlA2 LYS 2 HA -0.08 -0.01 0.95 -0.75 4.32 4.42 1imlA2 LYS 2 HB2 -0.06 0.03 -0.20 -0.04 1.87 1.61 1imlA2 LYS 2 HB3 -0.11 -0.03 -0.01 -0.04 1.79 1.60 1imlA2 LYS 2 HG2 -0.06 -0.04 -0.14 -0.04 1.46 1.18 1imlA2 LYS 2 HG3 -0.06 0.16 0.04 -0.04 1.46 1.56 1imlA2 LYS 2 HD2 -0.00 0.02 -0.38 -0.04 1.69 1.29 1imlA2 LYS 2 HD3 -0.01 -0.08 -0.10 -0.04 1.68 1.45 1imlA2 LYS 2 HE2 -0.01 -0.03 -0.10 -0.04 2.99 2.81 1imlA2 LYS 2 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 1imlA2 CYS 3 H -0.10 0.38 0.18 -0.55 8.50 8.41 1imlA2 CYS 3 HA -0.34 0.34 0.43 -0.75 4.58 4.25 1imlA2 CYS 3 HB2 -0.52 0.06 -0.00 -0.04 2.97 2.47 1imlA2 CYS 3 HB3 0.06 -0.24 0.24 -0.04 2.97 2.99 1imlA2 PRO 4 HA -0.17 0.10 0.39 -0.51 4.44 4.25 1imlA2 PRO 4 HB2 -0.27 0.07 -0.13 -0.04 2.28 1.91 1imlA2 PRO 4 HB3 -0.34 0.02 0.08 -0.04 2.02 1.73 1imlA2 PRO 4 HG2 -3.58 -0.01 -0.04 -0.04 2.03 -1.65 1imlA2 PRO 4 HG3 -1.03 0.06 0.08 -0.04 2.03 1.09 1imlA2 PRO 4 HD2 -0.96 -0.11 0.17 -0.04 3.68 2.75 1imlA2 PRO 4 HD3 -0.91 0.59 0.47 -0.04 3.65 3.75 1imlA2 LYS 5 H 0.11 -0.11 -0.48 -0.55 8.42 7.38 1imlA2 LYS 5 HA 0.20 0.27 0.68 -0.75 4.32 4.72 1imlA2 LYS 5 HB2 0.47 -0.06 0.03 -0.04 1.87 2.27 1imlA2 LYS 5 HB3 0.21 -0.14 0.04 -0.04 1.79 1.85 1imlA2 LYS 5 HG2 0.10 0.09 0.06 -0.04 1.46 1.66 1imlA2 LYS 5 HG3 0.07 0.01 -0.11 -0.04 1.46 1.39 1imlA2 LYS 5 HD2 0.07 -0.11 -0.09 -0.04 1.69 1.53 1imlA2 LYS 5 HD3 0.07 0.03 -0.34 -0.04 1.68 1.40 1imlA2 LYS 5 HE2 -0.04 0.06 0.02 -0.04 2.99 2.99 1imlA2 LYS 5 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1imlA2 CYS 6 H 0.15 -0.07 0.06 -0.55 8.50 8.09 1imlA2 CYS 6 HA 0.06 0.26 0.76 -0.75 4.58 4.91 1imlA2 CYS 6 HB2 0.06 0.07 0.02 -0.04 2.97 3.07 1imlA2 CYS 6 HB3 0.10 0.01 -0.00 -0.04 2.97 3.03 1imlA2 ASP 7 H 0.06 0.15 -0.02 -0.55 8.40 8.04 1imlA2 ASP 7 HA 0.01 0.16 0.29 -0.75 4.63 4.33 1imlA2 ASP 7 HB2 0.02 0.02 -0.29 -0.04 2.71 2.42 1imlA2 ASP 7 HB3 0.02 0.14 0.22 -0.04 2.70 3.04 1imlA2 LYS 8 H 0.14 -0.05 0.09 -0.55 8.42 8.05 1imlA2 LYS 8 HA 0.06 0.28 0.87 -0.75 4.32 4.78 1imlA2 LYS 8 HB2 0.12 -0.04 -0.04 -0.04 1.87 1.87 1imlA2 LYS 8 HB3 0.24 0.06 -0.01 -0.04 1.79 2.04 1imlA2 LYS 8 HG2 -0.03 0.01 0.05 -0.04 1.46 1.44 1imlA2 LYS 8 HG3 0.04 -0.06 0.17 -0.04 1.46 1.56 1imlA2 LYS 8 HD2 0.02 0.04 0.07 -0.04 1.69 1.77 1imlA2 LYS 8 HD3 0.02 0.06 -0.14 -0.04 1.68 1.58 1imlA2 LYS 8 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1imlA2 LYS 8 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1imlA2 GLU 9 H 0.10 0.21 0.18 -0.55 8.60 8.55 1imlA2 GLU 9 HA 0.03 0.13 1.06 -0.75 4.29 4.76 1imlA2 GLU 9 HB2 0.09 -0.02 -0.15 -0.04 2.09 1.96 1imlA2 GLU 9 HB3 0.04 0.23 0.11 -0.04 1.99 2.33 1imlA2 GLU 9 HG2 0.02 0.07 -0.06 -0.04 2.34 2.33 1imlA2 GLU 9 HG3 0.04 -0.12 -0.07 -0.04 2.34 2.15 1imlA2 VAL 10 H 0.01 0.53 -0.08 -0.55 8.24 8.15 1imlA2 VAL 10 HA 0.34 0.06 0.07 -0.75 4.13 3.84 1imlA2 VAL 10 HB -0.14 -0.02 -0.26 -0.04 2.12 1.66 1imlA2 VAL 10 HG13 -0.06 0.06 -0.27 -0.04 0.97 0.66 1imlA2 VAL 10 HG23 -0.71 -0.04 -0.45 -0.04 0.95 -0.29 1imlA2 TYR 11 H 0.30 0.13 0.13 -0.55 8.29 8.30 1imlA2 TYR 11 HA 0.10 0.14 0.73 -0.75 4.56 4.77 1imlA2 TYR 11 HB2 0.07 0.08 0.10 -0.04 3.06 3.27 1imlA2 TYR 11 HB3 0.08 -0.03 -0.03 -0.04 2.98 2.96 1imlA2 TYR 11 HD2 0.08 0.01 -0.05 -0.04 7.15 7.15 1imlA2 TYR 11 HE2 0.05 0.03 0.02 -0.04 6.85 6.91 1imlA2 PHE 12 H -0.71 0.16 0.04 -0.55 8.34 7.28 1imlA2 PHE 12 HA -0.12 0.14 -0.08 -0.75 4.62 3.80 1imlA2 PHE 12 HB2 -0.48 0.02 0.18 -0.04 3.15 2.83 1imlA2 PHE 12 HB3 -0.16 -0.04 0.21 -0.04 3.06 3.02 1imlA2 PHE 12 HD2 -0.12 0.00 0.00 -0.04 7.28 7.12 1imlA2 PHE 12 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 1imlA2 PHE 12 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 1imlA2 ALA 13 H 0.17 0.12 0.09 -0.55 8.40 8.23 1imlA2 ALA 13 HA 0.14 0.09 -0.08 -0.75 4.34 3.73 1imlA2 ALA 13 HB3 0.16 0.01 0.06 -0.04 1.41 1.59 1imlA2 GLU 14 H 0.18 0.25 -0.80 -0.55 8.60 7.68 1imlA2 GLU 14 HA 0.10 0.15 0.75 -0.75 4.29 4.54 1imlA2 GLU 14 HB2 0.22 0.01 0.14 -0.04 2.09 2.43 1imlA2 GLU 14 HB3 0.16 -0.13 0.25 -0.04 1.99 2.23 1imlA2 GLU 14 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 1imlA2 GLU 14 HG3 0.11 0.08 -0.07 -0.04 2.34 2.42 1imlA2 ARG 15 H 0.04 0.25 -0.09 -0.55 8.46 8.12 1imlA2 ARG 15 HA 0.02 0.35 0.67 -0.75 4.34 4.62 1imlA2 ARG 15 HB2 -0.12 -0.11 -0.12 -0.04 1.90 1.50 1imlA2 ARG 15 HB3 -0.16 0.10 -0.09 -0.04 1.80 1.61 1imlA2 ARG 15 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1imlA2 ARG 15 HG3 -0.07 -0.10 -0.35 -0.04 1.67 1.11 1imlA2 ARG 15 HD2 -0.68 -0.02 -0.08 -0.04 3.22 2.40 1imlA2 ARG 15 HD3 -0.34 -0.10 -0.08 -0.04 3.22 2.66 1imlA2 VAL 16 H 0.08 0.38 0.22 -0.55 8.24 8.37 1imlA2 VAL 16 HA 0.03 0.12 0.44 -0.75 4.13 3.98 1imlA2 VAL 16 HB -0.03 0.04 0.08 -0.04 2.12 2.17 1imlA2 VAL 16 HG13 -0.01 -0.00 -0.33 -0.04 0.97 0.59 1imlA2 VAL 16 HG23 -0.07 0.00 -0.27 -0.04 0.95 0.57 1imlA2 THR 17 H 0.08 0.20 0.12 -0.55 8.28 8.13 1imlA2 THR 17 HA 0.23 0.23 0.89 -0.75 4.39 4.98 1imlA2 THR 17 HB 0.05 0.01 0.04 -0.04 4.32 4.39 1imlA2 THR 17 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1imlA2 SER 18 H 0.29 0.60 0.09 -0.55 8.46 8.90 1imlA2 SER 18 HA 0.15 -0.00 0.39 -0.75 4.49 4.27 1imlA2 SER 18 HB2 0.26 0.29 0.03 -0.04 3.95 4.49 1imlA2 SER 18 HB3 0.53 0.01 -0.13 -0.04 3.93 4.29 1imlA2 LEU 19 H 0.09 0.20 0.13 -0.55 8.37 8.24 1imlA2 LEU 19 HA 0.05 0.06 0.30 -0.75 4.35 4.01 1imlA2 LEU 19 HB2 0.23 0.19 -0.32 -0.04 1.64 1.70 1imlA2 LEU 19 HB3 0.08 0.04 0.17 -0.04 1.64 1.89 1imlA2 LEU 19 HG 0.15 0.10 -0.06 -0.04 1.64 1.78 1imlA2 LEU 19 HD13 0.01 0.02 0.06 -0.04 0.93 0.98 1imlA2 LEU 19 HD23 0.19 -0.05 -0.13 -0.04 0.89 0.86 1imlA2 GLY 20 H 0.08 -0.02 -0.59 -0.55 8.43 7.35 1imlA2 GLY 20 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1imlA2 GLY 20 HA3 -0.00 0.16 0.50 -0.51 4.01 4.16 1imlA2 LYS 21 H -0.01 0.36 -0.42 -0.55 8.42 7.80 1imlA2 LYS 21 HA -0.14 0.11 0.84 -0.75 4.32 4.38 1imlA2 LYS 21 HB2 -0.33 0.04 0.21 -0.04 1.87 1.75 1imlA2 LYS 21 HB3 -0.17 0.00 0.10 -0.04 1.79 1.68 1imlA2 LYS 21 HG2 -0.14 0.04 0.02 -0.04 1.46 1.34 1imlA2 LYS 21 HG3 -0.51 0.04 -0.01 -0.04 1.46 0.93 1imlA2 LYS 21 HD2 -0.42 -0.05 -0.01 -0.04 1.69 1.18 1imlA2 LYS 21 HD3 -0.48 0.07 0.05 -0.04 1.68 1.28 1imlA2 LYS 21 HE2 -0.14 0.01 0.02 -0.04 2.99 2.84 1imlA2 LYS 21 HE3 -0.12 -0.02 0.01 -0.04 2.99 2.81 1imlA2 ASP 22 H -0.24 0.04 0.15 -0.55 8.40 7.81 1imlA2 ASP 22 HA 0.01 0.23 0.84 -0.75 4.63 4.95 1imlA2 ASP 22 HB2 -0.18 -0.08 -0.10 -0.04 2.71 2.31 1imlA2 ASP 22 HB3 -0.09 0.04 0.05 -0.04 2.70 2.66 1imlA2 TRP 23 H 0.19 0.62 0.34 -0.55 7.97 8.58 1imlA2 TRP 23 HA -0.25 0.04 0.81 -0.75 4.62 4.47 1imlA2 TRP 23 HB2 -0.10 0.04 -0.27 -0.04 3.23 2.85 1imlA2 TRP 23 HB3 -0.11 -0.12 -0.03 -0.04 3.23 2.93 1imlA2 TRP 23 HD1 -0.05 0.13 -0.40 -0.04 7.22 6.87 1imlA2 TRP 23 HE1 0.02 0.09 -0.05 -0.04 10.20 10.22 1imlA2 TRP 23 HE3 -0.07 -0.15 -0.06 -0.04 7.59 7.28 1imlA2 TRP 23 HZ2 0.04 -0.02 -0.19 -0.04 7.44 7.23 1imlA2 TRP 23 HZ3 -0.03 0.10 -0.20 -0.04 7.13 6.96 1imlA2 TRP 23 HH2 0.02 0.01 -0.23 -0.04 7.19 6.95 1imlA2 HIS 24 H 0.02 0.02 0.13 -0.55 8.41 8.03 1imlA2 HIS 24 HA 0.08 0.55 0.66 -0.75 4.63 5.16 1imlA2 HIS 24 HB2 0.07 -0.10 0.08 -0.04 3.26 3.27 1imlA2 HIS 24 HB3 0.05 0.04 0.11 -0.04 3.20 3.36 1imlA2 HIS 24 HD2 0.06 0.20 -0.08 -0.04 6.97 7.11 1imlA2 HIS 24 HE1 0.03 -0.13 -0.17 -0.04 7.75 7.43 1imlA2 ARG 25 H 0.15 0.30 0.11 -0.55 8.46 8.46 1imlA2 ARG 25 HA 0.02 0.09 0.16 -0.75 4.34 3.86 1imlA2 ARG 25 HB2 0.04 0.00 0.05 -0.04 1.90 1.95 1imlA2 ARG 25 HB3 0.02 0.02 -0.04 -0.04 1.80 1.76 1imlA2 ARG 25 HG2 0.07 0.06 -0.35 -0.04 1.67 1.41 1imlA2 ARG 25 HG3 0.09 -0.05 0.07 -0.04 1.67 1.73 1imlA2 ARG 25 HD2 0.07 0.33 0.25 -0.04 3.22 3.83 1imlA2 ARG 25 HD3 0.05 -0.07 0.05 -0.04 3.22 3.21 1imlA2 PRO 26 HA -0.01 0.13 0.50 -0.51 4.44 4.55 1imlA2 PRO 26 HB2 0.01 0.05 -0.18 -0.04 2.28 2.12 1imlA2 PRO 26 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 1imlA2 PRO 26 HG2 0.02 0.03 -0.01 -0.04 2.03 2.02 1imlA2 PRO 26 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1imlA2 PRO 26 HD2 0.11 -0.07 -0.05 -0.04 3.68 3.63 1imlA2 PRO 26 HD3 0.06 0.12 0.16 -0.04 3.65 3.94 1imlA2 CYS 27 H 0.08 0.02 -0.53 -0.55 8.50 7.53 1imlA2 CYS 27 HA 0.02 0.08 0.18 -0.75 4.58 4.11 1imlA2 CYS 27 HB2 0.17 0.01 0.03 -0.04 2.97 3.13 1imlA2 CYS 27 HB3 0.12 -0.01 -0.18 -0.04 2.97 2.86 1imlA2 LEU 28 H -0.10 0.31 -0.36 -0.55 8.37 7.68 1imlA2 LEU 28 HA -0.40 -0.02 0.29 -0.75 4.35 3.46 1imlA2 LEU 28 HB2 -0.38 0.09 0.03 -0.04 1.64 1.34 1imlA2 LEU 28 HB3 -0.36 0.05 0.09 -0.04 1.64 1.38 1imlA2 LEU 28 HG -0.93 -0.08 -0.11 -0.04 1.64 0.49 1imlA2 LEU 28 HD13 -1.54 -0.02 -0.14 -0.04 0.93 -0.80 1imlA2 LEU 28 HD23 -0.95 -0.00 -0.12 -0.04 0.89 -0.23 1imlA2 LYS 29 H -0.22 0.30 0.39 -0.55 8.42 8.33 1imlA2 LYS 29 HA -0.12 0.07 0.84 -0.75 4.32 4.35 1imlA2 LYS 29 HB2 -0.08 0.16 -0.35 -0.04 1.87 1.56 1imlA2 LYS 29 HB3 -0.10 -0.02 -0.16 -0.04 1.79 1.47 1imlA2 LYS 29 HG2 -0.05 -0.08 -0.43 -0.04 1.46 0.85 1imlA2 LYS 29 HG3 -0.05 -0.04 -0.37 -0.04 1.46 0.96 1imlA2 LYS 29 HD2 -0.04 0.03 -0.19 -0.04 1.69 1.45 1imlA2 LYS 29 HD3 -0.03 -0.01 -0.25 -0.04 1.68 1.35 1imlA2 LYS 29 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.84 1imlA2 LYS 29 HE3 -0.02 0.01 -0.21 -0.04 2.99 2.73 1imlA2 CYS 30 H -0.06 0.66 0.16 -0.55 8.50 8.71 1imlA2 CYS 30 HA -0.07 0.10 0.53 -0.75 4.58 4.38 1imlA2 CYS 30 HB2 0.05 0.21 0.22 -0.04 2.97 3.41 1imlA2 CYS 30 HB3 0.04 -0.32 0.29 -0.04 2.97 2.94 1imlA2 GLU 31 H -0.45 0.29 0.31 -0.55 8.60 8.20 1imlA2 GLU 31 HA -0.03 0.17 0.34 -0.75 4.29 4.02 1imlA2 GLU 31 HB2 -0.38 0.13 0.16 -0.04 2.09 1.95 1imlA2 GLU 31 HB3 -0.08 -0.01 0.17 -0.04 1.99 2.04 1imlA2 GLU 31 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 1imlA2 GLU 31 HG3 -0.07 0.04 0.01 -0.04 2.34 2.28 1imlA2 LYS 32 H 0.15 -0.17 -0.62 -0.55 8.42 7.22 1imlA2 LYS 32 HA 0.11 0.30 0.83 -0.75 4.32 4.81 1imlA2 LYS 32 HB2 0.29 -0.06 -0.10 -0.04 1.87 1.96 1imlA2 LYS 32 HB3 0.12 -0.09 0.08 -0.04 1.79 1.86 1imlA2 LYS 32 HG2 0.02 0.11 -0.02 -0.04 1.46 1.52 1imlA2 LYS 32 HG3 0.00 -0.03 -0.03 -0.04 1.46 1.36 1imlA2 LYS 32 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.58 1imlA2 LYS 32 HD3 0.05 0.05 0.11 -0.04 1.68 1.84 1imlA2 LYS 32 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1imlA2 LYS 32 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1imlA2 CYS 33 H 0.09 -0.12 0.12 -0.55 8.50 8.05 1imlA2 CYS 33 HA 0.04 0.31 0.85 -0.75 4.58 5.03 1imlA2 CYS 33 HB2 0.03 0.09 0.04 -0.04 2.97 3.10 1imlA2 CYS 33 HB3 0.05 -0.00 -0.09 -0.04 2.97 2.89 1imlA2 GLY 34 H 0.04 -0.00 0.13 -0.55 8.43 8.05 1imlA2 GLY 34 HA2 -0.00 0.25 0.29 -0.51 4.01 4.04 1imlA2 GLY 34 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 1imlA2 LYS 35 H 0.01 -0.08 0.11 -0.55 8.42 7.91 1imlA2 LYS 35 HA -0.00 0.20 0.90 -0.75 4.32 4.65 1imlA2 LYS 35 HB2 0.02 0.02 -0.04 -0.04 1.87 1.82 1imlA2 LYS 35 HB3 0.02 -0.15 0.07 -0.04 1.79 1.68 1imlA2 LYS 35 HG2 -0.00 0.41 -0.12 -0.04 1.46 1.70 1imlA2 LYS 35 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 1imlA2 LYS 35 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1imlA2 LYS 35 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.57 1imlA2 LYS 35 HE2 0.00 0.06 -0.00 -0.04 2.99 3.01 1imlA2 LYS 35 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1imlA2 THR 36 H -0.02 0.15 0.17 -0.55 8.28 8.03 1imlA2 THR 36 HA -0.06 0.10 0.50 -0.75 4.39 4.17 1imlA2 THR 36 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 1imlA2 THR 36 HG23 -0.05 0.07 0.06 -0.04 1.22 1.26 1imlA2 LEU 37 H -0.12 0.57 0.33 -0.55 8.37 8.61 1imlA2 LEU 37 HA -0.04 0.09 0.72 -0.75 4.35 4.36 1imlA2 LEU 37 HB2 -0.31 0.23 -0.02 -0.04 1.64 1.50 1imlA2 LEU 37 HB3 -0.14 -0.22 0.04 -0.04 1.64 1.28 1imlA2 LEU 37 HG -0.11 0.06 -0.09 -0.04 1.64 1.45 1imlA2 LEU 37 HD13 -0.18 -0.06 -0.47 -0.04 0.93 0.18 1imlA2 LEU 37 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.61 1imlA2 THR 38 H -0.02 -0.07 0.12 -0.55 8.28 7.76 1imlA2 THR 38 HA -0.04 0.33 0.82 -0.75 4.39 4.74 1imlA2 THR 38 HB 0.01 -0.15 0.10 -0.04 4.32 4.24 1imlA2 THR 38 HG23 -0.00 0.05 0.08 -0.04 1.22 1.31 1imlA2 SER 39 H -0.00 0.20 0.15 -0.55 8.46 8.27 1imlA2 SER 39 HA -0.00 0.14 0.37 -0.75 4.49 4.25 1imlA2 SER 39 HB2 0.00 0.04 0.14 -0.04 3.95 4.10 1imlA2 SER 39 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1imlA2 GLY 40 H 0.04 -0.10 -0.40 -0.55 8.43 7.43 1imlA2 GLY 40 HA2 0.05 0.09 0.27 -0.51 4.01 3.91 1imlA2 GLY 40 HA3 0.00 0.11 0.43 -0.51 4.01 4.04 1imlA2 GLY 41 H 0.12 0.01 0.06 -0.55 8.43 8.08 1imlA2 GLY 41 HA2 -0.00 0.29 0.78 -0.51 4.01 4.57 1imlA2 GLY 41 HA3 0.03 0.01 0.40 -0.51 4.01 3.93 1imlA2 HIS 42 H 0.18 -0.09 0.07 -0.55 8.41 8.02 1imlA2 HIS 42 HA -0.03 -0.02 0.74 -0.75 4.63 4.57 1imlA2 HIS 42 HB2 -0.10 0.09 0.14 -0.04 3.26 3.36 1imlA2 HIS 42 HB3 -0.10 -0.11 -0.04 -0.04 3.20 2.91 1imlA2 HIS 42 HD2 -0.28 -0.05 -0.19 -0.04 6.97 6.40 1imlA2 HIS 42 HE1 -0.14 0.18 -0.06 -0.04 7.75 7.69 1imlA2 ALA 43 H 0.07 0.49 0.30 -0.55 8.40 8.72 1imlA2 ALA 43 HA -0.39 0.03 0.24 -0.75 4.34 3.47 1imlA2 ALA 43 HB3 -0.51 0.07 -0.01 -0.04 1.41 0.92 1imlA2 GLU 44 H -0.10 0.18 0.07 -0.55 8.60 8.21 1imlA2 GLU 44 HA 0.26 0.13 0.60 -0.75 4.29 4.53 1imlA2 GLU 44 HB2 0.17 -0.11 -0.15 -0.04 2.09 1.95 1imlA2 GLU 44 HB3 0.16 0.00 -0.01 -0.04 1.99 2.11 1imlA2 GLU 44 HG2 0.39 0.28 -0.36 -0.04 2.34 2.60 1imlA2 GLU 44 HG3 0.55 -0.07 -0.28 -0.04 2.34 2.50 1imlA2 HIS 45 H 0.61 0.58 0.23 -0.55 8.41 9.29 1imlA2 HIS 45 HA 0.01 0.12 0.58 -0.75 4.63 4.58 1imlA2 HIS 45 HB2 0.24 0.01 0.07 -0.04 3.26 3.54 1imlA2 HIS 45 HB3 -0.05 0.01 0.08 -0.04 3.20 3.19 1imlA2 HIS 45 HD2 -0.89 0.03 -0.04 -0.04 6.97 6.03 1imlA2 HIS 45 HE1 -0.07 -0.06 -0.18 -0.04 7.75 7.40 1imlA2 GLU 46 H 0.08 0.16 0.05 -0.55 8.60 8.34 1imlA2 GLU 46 HA 0.09 0.08 0.60 -0.75 4.29 4.31 1imlA2 GLU 46 HB2 0.04 -0.01 0.19 -0.04 2.09 2.27 1imlA2 GLU 46 HB3 0.06 0.01 0.24 -0.04 1.99 2.25 1imlA2 GLU 46 HG2 0.03 0.02 0.08 -0.04 2.34 2.44 1imlA2 GLU 46 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 1imlA2 GLY 47 H 0.18 0.40 0.11 -0.55 8.43 8.58 1imlA2 GLY 47 HA2 0.09 0.05 0.37 -0.51 4.01 4.00 1imlA2 GLY 47 HA3 0.14 0.05 0.26 -0.51 4.01 3.95 1imlA2 LYS 48 H 0.29 0.24 -0.00 -0.55 8.42 8.40 1imlA2 LYS 48 HA 0.22 0.15 0.73 -0.75 4.32 4.67 1imlA2 LYS 48 HB2 -0.01 -0.11 -0.05 -0.04 1.87 1.65 1imlA2 LYS 48 HB3 -0.31 0.12 0.00 -0.04 1.79 1.56 1imlA2 LYS 48 HG2 0.06 0.24 0.04 -0.04 1.46 1.76 1imlA2 LYS 48 HG3 0.08 -0.10 -0.41 -0.04 1.46 0.99 1imlA2 LYS 48 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1imlA2 LYS 48 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.52 1imlA2 LYS 48 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.86 1imlA2 LYS 48 HE3 -0.29 -0.03 0.05 -0.04 2.99 2.68 1imlA2 PRO 49 HA 0.10 0.12 0.50 -0.51 4.44 4.65 1imlA2 PRO 49 HB2 -0.33 -0.03 -0.21 -0.04 2.28 1.67 1imlA2 PRO 49 HB3 -0.43 -0.00 -0.07 -0.04 2.02 1.49 1imlA2 PRO 49 HG2 -0.51 -0.07 0.08 -0.04 2.03 1.49 1imlA2 PRO 49 HG3 -1.65 0.04 -0.03 -0.04 2.03 0.35 1imlA2 PRO 49 HD2 -0.17 0.18 0.22 -0.04 3.68 3.87 1imlA2 PRO 49 HD3 0.07 0.14 0.11 -0.04 3.65 3.93 1imlA2 TYR 50 H 0.25 0.59 0.33 -0.55 8.29 8.91 1imlA2 TYR 50 HA 0.02 0.03 0.46 -0.75 4.56 4.32 1imlA2 TYR 50 HB2 0.23 0.13 -0.21 -0.04 3.06 3.16 1imlA2 TYR 50 HB3 0.08 -0.23 0.10 -0.04 2.98 2.88 1imlA2 TYR 50 HD2 0.16 -0.12 -0.15 -0.04 7.15 7.00 1imlA2 TYR 50 HE2 -0.06 0.09 -0.08 -0.04 6.85 6.76 1imlA2 CYS 51 H 0.22 0.04 0.12 -0.55 8.50 8.33 1imlA2 CYS 51 HA 0.11 0.10 0.24 -0.75 4.58 4.27 1imlA2 CYS 51 HB2 0.14 -0.19 -0.00 -0.04 2.97 2.88 1imlA2 CYS 51 HB3 0.12 0.12 -0.27 -0.04 2.97 2.90 1imlA2 ASN 52 H 0.08 0.43 0.44 -0.55 8.53 8.93 1imlA2 ASN 52 HA -0.09 0.07 0.22 -0.75 4.76 4.21 1imlA2 ASN 52 HB2 -0.05 0.04 -0.26 -0.04 2.88 2.58 1imlA2 ASN 52 HB3 0.07 0.01 0.11 -0.04 2.79 2.94 1imlA2 ASN 52 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.92 1imlA2 ASN 52 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 1imlA2 HIS 53 H 0.16 0.22 0.02 -0.55 8.41 8.26 1imlA2 HIS 53 HA 0.09 -0.10 0.53 -0.75 4.63 4.40 1imlA2 HIS 53 HB2 0.03 0.01 -0.14 -0.04 3.26 3.12 1imlA2 HIS 53 HB3 0.04 0.04 -0.14 -0.04 3.20 3.10 1imlA2 HIS 53 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 1imlA2 HIS 53 HE1 0.04 0.03 -0.03 -0.04 7.75 7.75 1imlA2 PRO 54 HA 0.17 0.16 0.33 -0.51 4.44 4.59 1imlA2 PRO 54 HB2 0.06 0.06 -0.19 -0.04 2.28 2.17 1imlA2 PRO 54 HB3 0.11 0.10 0.03 -0.04 2.02 2.22 1imlA2 PRO 54 HG2 0.06 0.05 -0.03 -0.04 2.03 2.06 1imlA2 PRO 54 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 1imlA2 PRO 54 HD2 0.08 -0.08 -0.03 -0.04 3.68 3.61 1imlA2 PRO 54 HD3 0.08 0.21 0.47 -0.04 3.65 4.37 1imlA2 CYS 55 H 0.09 0.21 -0.19 -0.55 8.50 8.06 1imlA2 CYS 55 HA 0.04 0.12 0.18 -0.75 4.58 4.17 1imlA2 CYS 55 HB2 0.13 -0.03 0.10 -0.04 2.97 3.13 1imlA2 CYS 55 HB3 0.06 0.07 0.04 -0.04 2.97 3.11 1imlA2 TYR 56 H 0.19 0.33 -0.23 -0.55 8.29 8.03 1imlA2 TYR 56 HA 0.18 0.03 0.42 -0.75 4.56 4.43 1imlA2 TYR 56 HB2 0.07 0.06 -0.06 -0.04 3.06 3.09 1imlA2 TYR 56 HB3 -0.03 0.21 -0.01 -0.04 2.98 3.11 1imlA2 TYR 56 HD2 -0.11 0.01 -0.35 -0.04 7.15 6.65 1imlA2 TYR 56 HE2 -0.37 0.07 -0.17 -0.04 6.85 6.33 1imlA2 SER 57 H -0.06 -0.02 -0.43 -0.55 8.46 7.40 1imlA2 SER 57 HA -0.16 0.06 0.37 -0.75 4.49 4.01 1imlA2 SER 57 HB2 -1.81 0.07 0.16 -0.04 3.95 2.33 1imlA2 SER 57 HB3 -0.21 -0.03 0.14 -0.04 3.93 3.79 1imlA2 ALA 58 H -0.02 0.23 -0.75 -0.55 8.40 7.31 1imlA2 ALA 58 HA -0.05 0.13 0.65 -0.75 4.34 4.31 1imlA2 ALA 58 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1imlA2 MET 59 H -0.06 0.39 0.14 -0.55 8.47 8.40 1imlA2 MET 59 HA -0.35 0.13 0.41 -0.75 4.52 3.95 1imlA2 MET 59 HB2 0.12 0.02 0.07 -0.04 2.15 2.32 1imlA2 MET 59 HB3 -0.70 -0.01 0.04 -0.04 2.03 1.32 1imlA2 MET 59 HG2 -0.09 -0.06 -0.06 -0.04 2.63 2.38 1imlA2 MET 59 HG3 -0.04 -0.03 -0.00 -0.04 2.56 2.44 1imlA2 MET 59 HE3 -0.06 -0.01 -0.03 -0.04 2.10 1.95 1imlA2 PHE 60 H -0.14 0.43 -0.01 -0.55 8.34 8.07 1imlA2 PHE 60 HA -0.23 0.11 0.56 -0.75 4.62 4.30 1imlA2 PHE 60 HB2 -1.65 -0.02 0.03 -0.04 3.15 1.47 1imlA2 PHE 60 HB3 -0.64 -0.02 0.10 -0.04 3.06 2.46 1imlA2 PHE 60 HD2 -0.24 -0.03 -0.08 -0.04 7.28 6.88 1imlA2 PHE 60 HE2 -0.07 -0.04 -0.04 -0.04 7.38 7.19 1imlA2 PHE 60 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.22 1imlA2 GLY 61 H -0.10 0.09 -0.29 -0.55 8.43 7.59 1imlA2 GLY 61 HA2 0.03 -0.05 0.12 -0.51 4.01 3.60 1imlA2 GLY 61 HA3 -0.03 0.24 0.34 -0.51 4.01 4.05 1imlA2 PRO 62 HA 0.01 -0.05 0.29 -0.51 4.44 4.18 1imlA2 PRO 62 HB2 0.00 0.00 -0.04 -0.04 2.28 2.21 1imlA2 PRO 62 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 1imlA2 PRO 62 HG2 -0.05 0.03 -0.06 -0.04 2.03 1.92 1imlA2 PRO 62 HG3 -0.04 0.02 -0.01 -0.04 2.03 1.97 1imlA2 PRO 62 HD2 -0.08 -0.00 -0.17 -0.04 3.68 3.39 1imlA2 PRO 62 HD3 -0.04 0.14 0.06 -0.04 3.65 3.78 1imlA2 LYS 63 H 0.02 0.07 0.26 -0.55 8.42 8.22 1imlA2 LYS 63 HA 0.05 0.18 0.79 -0.75 4.32 4.59 1imlA2 LYS 63 HB2 0.06 0.13 0.12 -0.04 1.87 2.14 1imlA2 LYS 63 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1imlA2 LYS 63 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1imlA2 LYS 63 HG3 0.03 -0.14 0.15 -0.04 1.46 1.46 1imlA2 LYS 63 HD2 0.06 -0.03 0.10 -0.04 1.69 1.79 1imlA2 LYS 63 HD3 0.07 0.13 0.03 -0.04 1.68 1.87 1imlA2 LYS 63 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1imlA2 LYS 63 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 1imlA2 GLY 64 H 0.04 0.15 0.16 -0.55 8.43 8.23 1imlA2 GLY 64 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 1imlA2 GLY 64 HA3 -0.29 0.05 0.62 -0.51 4.01 3.88 1imlA2 PHE 65 H -0.59 0.19 0.10 -0.55 8.34 7.49 1imlA2 PHE 65 HA 0.01 0.07 0.51 -0.75 4.62 4.46 1imlA2 PHE 65 HB2 0.01 -0.10 -0.04 -0.04 3.15 2.98 1imlA2 PHE 65 HB3 0.01 0.15 0.02 -0.04 3.06 3.20 1imlA2 PHE 65 HD2 0.01 0.08 -0.17 -0.04 7.28 7.16 1imlA2 PHE 65 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 1imlA2 PHE 65 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1imlA2 GLY 66 H 0.06 0.22 0.00 -0.55 8.43 8.17 1imlA2 GLY 66 HA2 0.06 0.24 0.78 -0.51 4.01 4.58 1imlA2 GLY 66 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1imlA2 ARG 67 H 0.12 0.10 -0.18 -0.55 8.46 7.95 1imlA2 ARG 67 HA 0.03 0.11 0.44 -0.75 4.34 4.16 1imlA2 ARG 67 HB2 0.06 0.00 0.08 -0.04 1.90 2.00 1imlA2 ARG 67 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1imlA2 ARG 67 HG2 0.02 -0.03 -0.09 -0.04 1.67 1.53 1imlA2 ARG 67 HG3 0.02 0.04 0.06 -0.04 1.67 1.75 1imlA2 ARG 67 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 1imlA2 ARG 67 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 1imlA2 GLY 68 H 0.07 0.10 -0.26 -0.55 8.43 7.79 1imlA2 GLY 68 HA2 0.03 0.14 0.21 -0.51 4.01 3.88 1imlA2 GLY 68 HA3 0.03 -0.00 0.41 -0.51 4.01 3.93 1imlA2 GLY 69 H 0.03 0.15 -0.12 -0.55 8.43 7.95 1imlA2 GLY 69 HA2 0.05 0.08 0.46 -0.51 4.01 4.08 1imlA2 GLY 69 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 1imlA2 ALA 70 H 0.03 0.14 0.08 -0.55 8.40 8.10 1imlA2 ALA 70 HA 0.03 0.18 0.92 -0.75 4.34 4.72 1imlA2 ALA 70 HB3 0.01 0.05 0.00 -0.04 1.41 1.44 1imlA2 GLU 71 H 0.05 0.12 0.16 -0.55 8.60 8.39 1imlA2 GLU 71 HA 0.09 0.19 0.77 -0.75 4.29 4.58 1imlA2 GLU 71 HB2 0.19 0.01 0.13 -0.04 2.09 2.38 1imlA2 GLU 71 HB3 0.47 -0.03 0.19 -0.04 1.99 2.58 1imlA2 GLU 71 HG2 0.08 0.02 -0.14 -0.04 2.34 2.25 1imlA2 GLU 71 HG3 0.09 0.00 0.00 -0.04 2.34 2.39 1imlA2 SER 72 H 0.04 0.07 0.07 -0.55 8.46 8.10 1imlA2 SER 72 HA -0.24 0.21 0.73 -0.75 4.49 4.44 1imlA2 SER 72 HB2 -0.21 -0.00 0.02 -0.04 3.95 3.72 1imlA2 SER 72 HB3 -0.50 0.11 0.05 -0.04 3.93 3.55 1imlA2 HIS 73 H -0.98 0.15 0.10 -0.55 8.41 7.13 1imlA2 HIS 73 HA -0.18 0.11 0.77 -0.75 4.63 4.58 1imlA2 HIS 73 HB2 -0.09 0.03 0.06 -0.04 3.26 3.22 1imlA2 HIS 73 HB3 -0.09 0.02 0.03 -0.04 3.20 3.13 1imlA2 HIS 73 HD2 -0.06 0.02 0.02 -0.04 6.97 6.90 1imlA2 HIS 73 HE1 -0.06 0.01 0.04 -0.04 7.75 7.70 1imlA2 THR 74 H -0.08 0.11 0.12 -0.55 8.28 7.88 1imlA2 THR 74 HA -0.03 -0.04 0.42 -0.75 4.39 3.98 1imlA2 THR 74 HB -0.01 -0.05 -0.04 -0.04 4.32 4.17 1imlA2 THR 74 HG23 0.02 -0.02 -0.19 -0.04 1.22 0.99 1imlA2 PHE 75 H 0.04 0.01 0.06 -0.55 8.34 7.91 1imlA2 PHE 75 HA 0.01 0.20 0.71 -0.75 4.62 4.79 1imlA2 PHE 75 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.10 1imlA2 PHE 75 HB3 0.00 -0.12 0.13 -0.04 3.06 3.04 1imlA2 PHE 75 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 1imlA2 PHE 75 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.32 1imlA2 PHE 75 HZ -0.03 -0.15 0.04 -0.04 7.32 7.13 1imlA2 LYS 76 H 0.24 0.18 0.04 -0.55 8.42 8.32 1imlA2 LYS 76 HA 0.08 0.21 0.49 -0.75 4.32 4.35 1imlA2 LYS 76 HB2 0.07 -0.01 0.01 -0.04 1.87 1.90 1imlA2 LYS 76 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 1imlA2 LYS 76 HG2 0.05 0.04 -0.44 -0.04 1.46 1.07 1imlA2 LYS 76 HG3 0.04 -0.02 -0.07 -0.04 1.46 1.37 1imlA2 LYS 76 HD2 0.05 0.17 0.21 -0.04 1.69 2.08 1imlA2 LYS 76 HD3 0.03 0.00 -0.05 -0.04 1.68 1.62 1imlA2 LYS 76 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1imlA2 LYS 76 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99