============================================================================= 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 21.244 7.425 -0.958 -99.200 -91.000 PHE 12 1.000 20.972 8.032 -4.526 -99.200 -91.000 TRP 23 1.040 6.022 3.029 0.644 -99.200 -91.000 TRP6 23 1.020 5.013 0.906 0.494 -99.200 -91.000 HIS 24 0.900 12.543 1.240 -4.443 -99.200 -91.000 HIS 42 0.900 0.600 5.970 -1.019 -99.200 -91.000 HIS 45 0.900 -2.330 -5.151 1.622 -99.200 -91.000 TYR 50 0.840 -4.016 -2.964 -2.647 -99.200 -91.000 HIS 53 0.900 -12.443 4.455 1.022 -99.200 -91.000 TYR 56 0.840 -7.181 0.454 3.261 -99.200 -91.000 PHE 60 1.000 -7.132 -5.146 2.552 -99.200 -91.000 PHE 65 1.000 -8.163 -14.674 5.835 -99.200 -91.000 HIS 73 0.900 -18.299 -24.191 5.943 -99.200 -91.000 PHE 75 1.000 -24.372 -27.966 6.518 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA45 PRO 1 HA -0.12 0.01 0.28 -0.51 4.44 4.09 1imlA45 PRO 1 HB2 -0.13 -0.08 0.18 -0.04 2.28 2.21 1imlA45 PRO 1 HB3 -0.10 0.02 0.13 -0.04 2.02 2.03 1imlA45 PRO 1 HG2 -0.09 -0.08 0.11 -0.04 2.03 1.92 1imlA45 PRO 1 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 1imlA45 PRO 1 HD2 -0.08 -0.03 0.01 -0.04 3.68 3.54 1imlA45 PRO 1 HD3 -0.08 0.02 0.04 -0.04 3.65 3.59 1imlA45 LYS 2 H -0.12 -0.02 0.11 -0.55 8.42 7.83 1imlA45 LYS 2 HA -0.10 -0.17 0.55 -0.75 4.32 3.84 1imlA45 LYS 2 HB2 -0.08 -0.05 -0.32 -0.04 1.87 1.38 1imlA45 LYS 2 HB3 -0.10 0.17 0.03 -0.04 1.79 1.86 1imlA45 LYS 2 HG2 -0.03 0.04 -0.19 -0.04 1.46 1.23 1imlA45 LYS 2 HG3 -0.02 -0.13 -0.25 -0.04 1.46 1.02 1imlA45 LYS 2 HD2 -0.03 -0.07 -0.11 -0.04 1.69 1.44 1imlA45 LYS 2 HD3 -0.04 0.06 -0.13 -0.04 1.68 1.53 1imlA45 LYS 2 HE2 -0.01 0.07 -0.24 -0.04 2.99 2.78 1imlA45 LYS 2 HE3 0.00 -0.12 -0.24 -0.04 2.99 2.59 1imlA45 CYS 3 H -0.10 0.71 0.37 -0.55 8.50 8.93 1imlA45 CYS 3 HA -0.34 0.29 0.38 -0.75 4.58 4.16 1imlA45 CYS 3 HB2 -0.27 0.08 0.14 -0.04 2.97 2.87 1imlA45 CYS 3 HB3 0.07 -0.30 0.28 -0.04 2.97 2.97 1imlA45 PRO 4 HA -0.21 0.15 0.44 -0.51 4.44 4.32 1imlA45 PRO 4 HB2 -0.50 -0.02 -0.01 -0.04 2.28 1.70 1imlA45 PRO 4 HB3 -0.45 0.03 0.08 -0.04 2.02 1.63 1imlA45 PRO 4 HG2 -4.71 -0.03 -0.03 -0.04 2.03 -2.78 1imlA45 PRO 4 HG3 -1.21 0.08 0.01 -0.04 2.03 0.87 1imlA45 PRO 4 HD2 -0.92 -0.14 0.17 -0.04 3.68 2.75 1imlA45 PRO 4 HD3 -0.89 0.57 0.26 -0.04 3.65 3.56 1imlA45 LYS 5 H 0.10 -0.08 -0.33 -0.55 8.42 7.56 1imlA45 LYS 5 HA 0.20 0.27 0.45 -0.75 4.32 4.48 1imlA45 LYS 5 HB2 0.42 -0.07 0.02 -0.04 1.87 2.20 1imlA45 LYS 5 HB3 0.20 -0.09 0.01 -0.04 1.79 1.86 1imlA45 LYS 5 HG2 0.14 0.08 0.00 -0.04 1.46 1.64 1imlA45 LYS 5 HG3 0.13 0.03 -0.08 -0.04 1.46 1.50 1imlA45 LYS 5 HD2 0.07 -0.00 -0.03 -0.04 1.69 1.67 1imlA45 LYS 5 HD3 0.09 -0.04 -0.20 -0.04 1.68 1.49 1imlA45 LYS 5 HE2 -0.01 0.07 0.00 -0.04 2.99 3.00 1imlA45 LYS 5 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1imlA45 CYS 6 H 0.16 -0.06 0.08 -0.55 8.50 8.13 1imlA45 CYS 6 HA 0.07 0.25 0.63 -0.75 4.58 4.78 1imlA45 CYS 6 HB2 0.05 0.07 0.01 -0.04 2.97 3.06 1imlA45 CYS 6 HB3 0.10 0.02 -0.02 -0.04 2.97 3.02 1imlA45 ASP 7 H 0.06 0.04 -0.06 -0.55 8.40 7.90 1imlA45 ASP 7 HA 0.02 0.14 0.25 -0.75 4.63 4.28 1imlA45 ASP 7 HB2 0.02 0.03 -0.31 -0.04 2.71 2.41 1imlA45 ASP 7 HB3 0.02 0.09 0.35 -0.04 2.70 3.11 1imlA45 LYS 8 H 0.13 0.07 0.19 -0.55 8.42 8.26 1imlA45 LYS 8 HA 0.06 0.22 0.55 -0.75 4.32 4.39 1imlA45 LYS 8 HB2 0.08 -0.05 -0.10 -0.04 1.87 1.77 1imlA45 LYS 8 HB3 0.13 0.07 0.09 -0.04 1.79 2.05 1imlA45 LYS 8 HG2 0.03 -0.06 0.13 -0.04 1.46 1.52 1imlA45 LYS 8 HG3 0.03 0.20 0.10 -0.04 1.46 1.75 1imlA45 LYS 8 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.53 1imlA45 LYS 8 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1imlA45 LYS 8 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1imlA45 LYS 8 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1imlA45 GLU 9 H 0.08 0.21 0.16 -0.55 8.60 8.51 1imlA45 GLU 9 HA -0.00 0.05 0.92 -0.75 4.29 4.50 1imlA45 GLU 9 HB2 0.02 0.03 -0.11 -0.04 2.09 2.00 1imlA45 GLU 9 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 1imlA45 GLU 9 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.34 1imlA45 GLU 9 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1imlA45 VAL 10 H -0.03 0.15 0.13 -0.55 8.24 7.94 1imlA45 VAL 10 HA 0.18 0.16 0.45 -0.75 4.13 4.17 1imlA45 VAL 10 HB -0.12 -0.01 -0.06 -0.04 2.12 1.89 1imlA45 VAL 10 HG13 -0.04 0.03 -0.37 -0.04 0.97 0.56 1imlA45 VAL 10 HG23 -0.66 -0.01 -0.44 -0.04 0.95 -0.19 1imlA45 TYR 11 H 0.08 0.28 0.15 -0.55 8.29 8.25 1imlA45 TYR 11 HA -0.22 0.07 0.75 -0.75 4.56 4.41 1imlA45 TYR 11 HB2 -0.27 0.12 -0.40 -0.04 3.06 2.47 1imlA45 TYR 11 HB3 -0.45 -0.00 -0.16 -0.04 2.98 2.32 1imlA45 TYR 11 HD2 -0.41 -0.04 0.03 -0.04 7.15 6.70 1imlA45 TYR 11 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.77 1imlA45 PHE 12 H -0.02 0.17 0.15 -0.55 8.34 8.09 1imlA45 PHE 12 HA -0.11 0.07 0.35 -0.75 4.62 4.17 1imlA45 PHE 12 HB2 -0.13 0.07 0.38 -0.04 3.15 3.43 1imlA45 PHE 12 HB3 -0.16 -0.04 0.25 -0.04 3.06 3.07 1imlA45 PHE 12 HD2 -0.36 0.03 0.04 -0.04 7.28 6.95 1imlA45 PHE 12 HE2 -0.37 0.02 -0.03 -0.04 7.38 6.95 1imlA45 PHE 12 HZ -0.16 0.02 -0.04 -0.04 7.32 7.09 1imlA45 ALA 13 H 0.13 0.20 0.16 -0.55 8.40 8.34 1imlA45 ALA 13 HA 0.08 0.14 0.05 -0.75 4.34 3.86 1imlA45 ALA 13 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 1imlA45 GLU 14 H 0.13 0.07 -0.69 -0.55 8.60 7.56 1imlA45 GLU 14 HA 0.09 0.02 0.38 -0.75 4.29 4.03 1imlA45 GLU 14 HB2 0.17 0.11 -0.09 -0.04 2.09 2.25 1imlA45 GLU 14 HB3 0.21 -0.11 0.05 -0.04 1.99 2.09 1imlA45 GLU 14 HG2 0.13 0.01 0.01 -0.04 2.34 2.46 1imlA45 GLU 14 HG3 0.09 0.02 0.04 -0.04 2.34 2.45 1imlA45 ARG 15 H 0.09 0.37 -0.45 -0.55 8.46 7.93 1imlA45 ARG 15 HA 0.07 0.24 0.56 -0.75 4.34 4.46 1imlA45 ARG 15 HB2 0.04 -0.00 -0.17 -0.04 1.90 1.72 1imlA45 ARG 15 HB3 0.06 -0.10 -0.27 -0.04 1.80 1.45 1imlA45 ARG 15 HG2 0.07 0.12 -0.04 -0.04 1.67 1.78 1imlA45 ARG 15 HG3 0.06 -0.01 -0.14 -0.04 1.67 1.54 1imlA45 ARG 15 HD2 0.08 -0.12 -0.06 -0.04 3.22 3.08 1imlA45 ARG 15 HD3 0.07 -0.06 -0.07 -0.04 3.22 3.12 1imlA45 VAL 16 H 0.12 0.61 0.38 -0.55 8.24 8.81 1imlA45 VAL 16 HA 0.09 0.17 0.71 -0.75 4.13 4.35 1imlA45 VAL 16 HB 0.07 0.02 0.14 -0.04 2.12 2.30 1imlA45 VAL 16 HG13 0.04 -0.00 -0.36 -0.04 0.97 0.61 1imlA45 VAL 16 HG23 0.04 0.03 -0.21 -0.04 0.95 0.76 1imlA45 THR 17 H 0.13 0.26 0.16 -0.55 8.28 8.28 1imlA45 THR 17 HA 0.25 0.14 0.80 -0.75 4.39 4.82 1imlA45 THR 17 HB 0.08 0.04 0.02 -0.04 4.32 4.42 1imlA45 THR 17 HG23 0.06 -0.03 -0.15 -0.04 1.22 1.06 1imlA45 SER 18 H 0.32 0.28 -0.10 -0.55 8.46 8.41 1imlA45 SER 18 HA 0.12 0.01 0.37 -0.75 4.49 4.24 1imlA45 SER 18 HB2 0.21 0.28 -0.03 -0.04 3.95 4.37 1imlA45 SER 18 HB3 0.38 0.01 -0.09 -0.04 3.93 4.19 1imlA45 LEU 19 H 0.06 0.20 0.11 -0.55 8.37 8.19 1imlA45 LEU 19 HA 0.04 0.06 0.26 -0.75 4.35 3.96 1imlA45 LEU 19 HB2 0.26 0.24 -0.09 -0.04 1.64 2.01 1imlA45 LEU 19 HB3 0.08 0.04 0.18 -0.04 1.64 1.89 1imlA45 LEU 19 HG 0.09 -0.05 -0.10 -0.04 1.64 1.54 1imlA45 LEU 19 HD13 -0.04 0.03 0.05 -0.04 0.93 0.93 1imlA45 LEU 19 HD23 0.11 0.02 -0.32 -0.04 0.89 0.66 1imlA45 GLY 20 H 0.08 -0.04 -0.53 -0.55 8.43 7.38 1imlA45 GLY 20 HA2 0.01 -0.02 0.26 -0.51 4.01 3.74 1imlA45 GLY 20 HA3 -0.01 0.19 0.43 -0.51 4.01 4.11 1imlA45 LYS 21 H -0.04 0.30 -0.56 -0.55 8.42 7.56 1imlA45 LYS 21 HA -0.16 0.09 0.81 -0.75 4.32 4.31 1imlA45 LYS 21 HB2 -0.31 -0.01 0.09 -0.04 1.87 1.59 1imlA45 LYS 21 HB3 -0.39 0.19 0.06 -0.04 1.79 1.60 1imlA45 LYS 21 HG2 -0.17 0.05 0.03 -0.04 1.46 1.33 1imlA45 LYS 21 HG3 -0.14 -0.03 0.10 -0.04 1.46 1.34 1imlA45 LYS 21 HD2 -0.09 -0.20 -0.57 -0.04 1.69 0.79 1imlA45 LYS 21 HD3 -0.10 0.03 -0.04 -0.04 1.68 1.53 1imlA45 LYS 21 HE2 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1imlA45 LYS 21 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1imlA45 ASP 22 H -0.20 0.06 0.04 -0.55 8.40 7.74 1imlA45 ASP 22 HA 0.04 0.08 0.57 -0.75 4.63 4.57 1imlA45 ASP 22 HB2 -0.11 -0.12 -0.14 -0.04 2.71 2.30 1imlA45 ASP 22 HB3 0.01 0.14 0.07 -0.04 2.70 2.87 1imlA45 TRP 23 H 0.24 0.74 0.31 -0.55 7.97 8.71 1imlA45 TRP 23 HA -0.21 0.06 0.79 -0.75 4.62 4.51 1imlA45 TRP 23 HB2 -0.06 -0.01 -0.31 -0.04 3.23 2.81 1imlA45 TRP 23 HB3 -0.08 -0.03 -0.12 -0.04 3.23 2.96 1imlA45 TRP 23 HD1 0.00 -0.11 -0.40 -0.04 7.22 6.68 1imlA45 TRP 23 HE1 0.03 0.16 0.12 -0.04 10.20 10.46 1imlA45 TRP 23 HE3 -0.05 -0.12 -0.07 -0.04 7.59 7.31 1imlA45 TRP 23 HZ2 -0.01 -0.04 -0.15 -0.04 7.44 7.20 1imlA45 TRP 23 HZ3 -0.03 0.06 -0.21 -0.04 7.13 6.90 1imlA45 TRP 23 HH2 -0.03 -0.10 -0.20 -0.04 7.19 6.82 1imlA45 HIS 24 H -0.05 0.04 0.12 -0.55 8.41 7.98 1imlA45 HIS 24 HA 0.09 0.40 0.60 -0.75 4.63 4.96 1imlA45 HIS 24 HB2 0.08 -0.06 0.10 -0.04 3.26 3.34 1imlA45 HIS 24 HB3 0.06 0.04 0.11 -0.04 3.20 3.36 1imlA45 HIS 24 HD2 0.06 0.02 -0.20 -0.04 6.97 6.81 1imlA45 HIS 24 HE1 0.02 -0.08 -0.08 -0.04 7.75 7.57 1imlA45 ARG 25 H 0.14 0.35 0.34 -0.55 8.46 8.74 1imlA45 ARG 25 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1imlA45 ARG 25 HB2 0.05 0.12 0.11 -0.04 1.90 2.13 1imlA45 ARG 25 HB3 0.04 -0.04 0.16 -0.04 1.80 1.92 1imlA45 ARG 25 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 1imlA45 ARG 25 HG3 -0.01 0.01 -0.14 -0.04 1.67 1.49 1imlA45 ARG 25 HD2 0.01 0.06 -0.06 -0.04 3.22 3.19 1imlA45 ARG 25 HD3 -0.01 -0.05 -0.04 -0.04 3.22 3.09 1imlA45 PRO 26 HA -0.01 0.11 0.28 -0.51 4.44 4.31 1imlA45 PRO 26 HB2 0.01 0.06 -0.00 -0.04 2.28 2.31 1imlA45 PRO 26 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1imlA45 PRO 26 HG2 0.03 0.01 0.02 -0.04 2.03 2.05 1imlA45 PRO 26 HG3 0.02 0.05 0.05 -0.04 2.03 2.12 1imlA45 PRO 26 HD2 0.11 -0.09 0.16 -0.04 3.68 3.82 1imlA45 PRO 26 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 1imlA45 CYS 27 H 0.09 -0.02 -0.93 -0.55 8.50 7.09 1imlA45 CYS 27 HA 0.03 0.11 0.19 -0.75 4.58 4.16 1imlA45 CYS 27 HB2 0.20 0.05 0.08 -0.04 2.97 3.26 1imlA45 CYS 27 HB3 0.16 -0.02 -0.14 -0.04 2.97 2.93 1imlA45 LEU 28 H -0.07 0.43 -0.05 -0.55 8.37 8.14 1imlA45 LEU 28 HA -0.43 -0.01 0.39 -0.75 4.35 3.54 1imlA45 LEU 28 HB2 -0.30 0.06 0.05 -0.04 1.64 1.40 1imlA45 LEU 28 HB3 -0.34 0.03 0.16 -0.04 1.64 1.45 1imlA45 LEU 28 HG -1.12 -0.02 -0.08 -0.04 1.64 0.39 1imlA45 LEU 28 HD13 -1.29 -0.02 -0.15 -0.04 0.93 -0.57 1imlA45 LEU 28 HD23 -0.79 -0.03 -0.12 -0.04 0.89 -0.09 1imlA45 LYS 29 H -0.25 0.33 0.42 -0.55 8.42 8.37 1imlA45 LYS 29 HA -0.16 -0.02 0.67 -0.75 4.32 4.05 1imlA45 LYS 29 HB2 -0.11 0.08 -0.09 -0.04 1.87 1.71 1imlA45 LYS 29 HB3 -0.09 -0.02 -0.11 -0.04 1.79 1.54 1imlA45 LYS 29 HG2 -0.08 -0.14 -0.17 -0.04 1.46 1.03 1imlA45 LYS 29 HG3 -0.10 -0.03 -1.02 -0.04 1.46 0.27 1imlA45 LYS 29 HD2 -0.05 -0.10 -0.11 -0.04 1.69 1.38 1imlA45 LYS 29 HD3 -0.04 0.19 -0.01 -0.04 1.68 1.78 1imlA45 LYS 29 HE2 -0.03 -0.01 0.11 -0.04 2.99 3.02 1imlA45 LYS 29 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.89 1imlA45 CYS 30 H -0.09 0.63 0.24 -0.55 8.50 8.73 1imlA45 CYS 30 HA -0.14 0.07 0.67 -0.75 4.58 4.43 1imlA45 CYS 30 HB2 -0.01 0.18 0.17 -0.04 2.97 3.27 1imlA45 CYS 30 HB3 -0.02 -0.24 0.09 -0.04 2.97 2.76 1imlA45 GLU 31 H -0.36 0.02 0.26 -0.55 8.60 7.98 1imlA45 GLU 31 HA -0.11 0.23 0.65 -0.75 4.29 4.30 1imlA45 GLU 31 HB2 -0.51 0.13 -0.04 -0.04 2.09 1.63 1imlA45 GLU 31 HB3 -0.51 -0.02 0.10 -0.04 1.99 1.52 1imlA45 GLU 31 HG2 -0.08 0.03 0.03 -0.04 2.34 2.28 1imlA45 GLU 31 HG3 -0.01 -0.02 0.13 -0.04 2.34 2.39 1imlA45 LYS 32 H 0.05 -0.20 -0.02 -0.55 8.42 7.70 1imlA45 LYS 32 HA 0.11 0.34 0.90 -0.75 4.32 4.91 1imlA45 LYS 32 HB2 0.28 0.00 0.06 -0.04 1.87 2.17 1imlA45 LYS 32 HB3 0.13 -0.19 0.17 -0.04 1.79 1.85 1imlA45 LYS 32 HG2 0.07 0.03 -0.07 -0.04 1.46 1.44 1imlA45 LYS 32 HG3 0.09 0.12 0.06 -0.04 1.46 1.69 1imlA45 LYS 32 HD2 0.06 0.11 0.02 -0.04 1.69 1.83 1imlA45 LYS 32 HD3 0.11 -0.18 0.07 -0.04 1.68 1.64 1imlA45 LYS 32 HE2 0.04 0.08 -0.05 -0.04 2.99 3.02 1imlA45 LYS 32 HE3 0.07 -0.13 -0.08 -0.04 2.99 2.81 1imlA45 CYS 33 H 0.07 -0.03 0.13 -0.55 8.50 8.11 1imlA45 CYS 33 HA 0.03 0.25 0.21 -0.75 4.58 4.31 1imlA45 CYS 33 HB2 0.03 0.10 0.06 -0.04 2.97 3.12 1imlA45 CYS 33 HB3 0.05 -0.01 0.03 -0.04 2.97 2.99 1imlA45 GLY 34 H 0.00 -0.15 -0.21 -0.55 8.43 7.53 1imlA45 GLY 34 HA2 -0.02 0.15 0.07 -0.51 4.01 3.69 1imlA45 GLY 34 HA3 -0.01 0.16 0.33 -0.51 4.01 3.98 1imlA45 LYS 35 H -0.02 -0.06 0.09 -0.55 8.42 7.87 1imlA45 LYS 35 HA -0.02 0.20 0.85 -0.75 4.32 4.59 1imlA45 LYS 35 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.76 1imlA45 LYS 35 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1imlA45 LYS 35 HG2 0.00 -0.15 -0.70 -0.04 1.46 0.57 1imlA45 LYS 35 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.25 1imlA45 LYS 35 HD2 -0.01 0.26 -0.15 -0.04 1.69 1.75 1imlA45 LYS 35 HD3 -0.00 0.09 -0.18 -0.04 1.68 1.55 1imlA45 LYS 35 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 1imlA45 LYS 35 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1imlA45 THR 36 H -0.03 0.11 0.15 -0.55 8.28 7.95 1imlA45 THR 36 HA -0.09 0.18 0.75 -0.75 4.39 4.47 1imlA45 THR 36 HB -0.05 -0.02 -0.09 -0.04 4.32 4.12 1imlA45 THR 36 HG23 -0.07 0.03 0.06 -0.04 1.22 1.20 1imlA45 LEU 37 H -0.14 0.53 0.27 -0.55 8.37 8.48 1imlA45 LEU 37 HA -0.06 0.11 0.72 -0.75 4.35 4.37 1imlA45 LEU 37 HB2 -0.39 0.16 -0.07 -0.04 1.64 1.30 1imlA45 LEU 37 HB3 -0.10 -0.21 -0.01 -0.04 1.64 1.27 1imlA45 LEU 37 HG -0.15 -0.01 -0.40 -0.04 1.64 1.04 1imlA45 LEU 37 HD13 -0.30 -0.02 -0.54 -0.04 0.93 0.02 1imlA45 LEU 37 HD23 -0.03 -0.01 -0.28 -0.04 0.89 0.52 1imlA45 THR 38 H -0.03 -0.05 0.12 -0.55 8.28 7.77 1imlA45 THR 38 HA -0.03 0.31 0.80 -0.75 4.39 4.71 1imlA45 THR 38 HB 0.01 -0.13 0.07 -0.04 4.32 4.23 1imlA45 THR 38 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 1imlA45 SER 39 H 0.00 0.19 0.15 -0.55 8.46 8.26 1imlA45 SER 39 HA 0.02 0.12 0.22 -0.75 4.49 4.09 1imlA45 SER 39 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1imlA45 SER 39 HB3 0.02 -0.02 0.13 -0.04 3.93 4.02 1imlA45 GLY 40 H 0.05 -0.14 -0.61 -0.55 8.43 7.18 1imlA45 GLY 40 HA2 0.11 0.07 0.24 -0.51 4.01 3.92 1imlA45 GLY 40 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 1imlA45 GLY 41 H 0.12 0.02 0.09 -0.55 8.43 8.10 1imlA45 GLY 41 HA2 -0.01 0.29 0.78 -0.51 4.01 4.56 1imlA45 GLY 41 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 1imlA45 HIS 42 H 0.21 -0.11 0.03 -0.55 8.41 8.00 1imlA45 HIS 42 HA -0.07 0.01 0.47 -0.75 4.63 4.29 1imlA45 HIS 42 HB2 -0.15 0.28 0.08 -0.04 3.26 3.43 1imlA45 HIS 42 HB3 -0.13 -0.13 -0.08 -0.04 3.20 2.82 1imlA45 HIS 42 HD2 -0.38 0.13 -0.06 -0.04 6.97 6.62 1imlA45 HIS 42 HE1 -0.18 0.16 -0.09 -0.04 7.75 7.60 1imlA45 ALA 43 H -0.03 0.92 0.34 -0.55 8.40 9.08 1imlA45 ALA 43 HA -0.42 0.06 0.47 -0.75 4.34 3.70 1imlA45 ALA 43 HB3 -0.49 -0.01 -0.03 -0.04 1.41 0.85 1imlA45 GLU 44 H -0.41 0.29 0.21 -0.55 8.60 8.14 1imlA45 GLU 44 HA -0.05 0.16 0.91 -0.75 4.29 4.55 1imlA45 GLU 44 HB2 -0.05 0.05 -0.56 -0.04 2.09 1.49 1imlA45 GLU 44 HB3 -0.02 0.03 -0.14 -0.04 1.99 1.83 1imlA45 GLU 44 HG2 -0.03 -0.13 -0.21 -0.04 2.34 1.92 1imlA45 GLU 44 HG3 0.09 0.08 -0.53 -0.04 2.34 1.94 1imlA45 HIS 45 H -0.21 0.38 0.11 -0.55 8.41 8.14 1imlA45 HIS 45 HA -0.14 0.17 0.54 -0.75 4.63 4.45 1imlA45 HIS 45 HB2 -0.57 0.05 0.15 -0.04 3.26 2.86 1imlA45 HIS 45 HB3 -0.76 -0.01 0.05 -0.04 3.20 2.45 1imlA45 HIS 45 HD2 0.10 0.25 -1.05 -0.04 6.97 6.23 1imlA45 HIS 45 HE1 0.46 0.03 -0.04 -0.04 7.75 8.15 1imlA45 GLU 46 H 0.02 -0.05 -0.72 -0.55 8.60 7.31 1imlA45 GLU 46 HA 0.10 -0.02 0.27 -0.75 4.29 3.89 1imlA45 GLU 46 HB2 0.09 0.22 0.40 -0.04 2.09 2.77 1imlA45 GLU 46 HB3 0.06 0.01 0.15 -0.04 1.99 2.17 1imlA45 GLU 46 HG2 0.03 -0.06 -0.31 -0.04 2.34 1.95 1imlA45 GLU 46 HG3 0.03 0.05 -0.15 -0.04 2.34 2.22 1imlA45 GLY 47 H 0.13 0.02 -0.18 -0.55 8.43 7.86 1imlA45 GLY 47 HA2 0.16 0.08 0.16 -0.51 4.01 3.90 1imlA45 GLY 47 HA3 0.43 0.16 0.62 -0.51 4.01 4.70 1imlA45 LYS 48 H -0.53 0.09 -0.01 -0.55 8.42 7.42 1imlA45 LYS 48 HA 0.19 0.15 0.50 -0.75 4.32 4.40 1imlA45 LYS 48 HB2 0.19 -0.07 -0.18 -0.04 1.87 1.77 1imlA45 LYS 48 HB3 -0.07 0.05 -0.01 -0.04 1.79 1.71 1imlA45 LYS 48 HG2 0.01 -0.02 0.05 -0.04 1.46 1.47 1imlA45 LYS 48 HG3 0.15 0.07 0.21 -0.04 1.46 1.84 1imlA45 LYS 48 HD2 0.15 -0.11 -0.08 -0.04 1.69 1.62 1imlA45 LYS 48 HD3 0.08 -0.04 0.03 -0.04 1.68 1.71 1imlA45 LYS 48 HE2 0.14 0.20 0.25 -0.04 2.99 3.54 1imlA45 LYS 48 HE3 0.15 -0.08 -0.01 -0.04 2.99 3.02 1imlA45 PRO 49 HA -0.07 0.06 0.78 -0.51 4.44 4.70 1imlA45 PRO 49 HB2 -0.33 0.00 -0.11 -0.04 2.28 1.80 1imlA45 PRO 49 HB3 -0.52 -0.02 0.03 -0.04 2.02 1.47 1imlA45 PRO 49 HG2 -0.45 0.08 0.13 -0.04 2.03 1.75 1imlA45 PRO 49 HG3 -1.45 -0.01 0.00 -0.04 2.03 0.54 1imlA45 PRO 49 HD2 -0.11 0.17 0.20 -0.04 3.68 3.90 1imlA45 PRO 49 HD3 -0.04 0.09 0.07 -0.04 3.65 3.73 1imlA45 TYR 50 H 0.12 0.91 0.39 -0.55 8.29 9.16 1imlA45 TYR 50 HA -0.02 0.05 0.71 -0.75 4.56 4.54 1imlA45 TYR 50 HB2 0.12 0.11 -0.17 -0.04 3.06 3.08 1imlA45 TYR 50 HB3 0.08 -0.29 0.08 -0.04 2.98 2.81 1imlA45 TYR 50 HD2 0.05 -0.14 -0.22 -0.04 7.15 6.79 1imlA45 TYR 50 HE2 0.06 0.10 -0.11 -0.04 6.85 6.85 1imlA45 CYS 51 H 0.19 -0.03 0.09 -0.55 8.50 8.20 1imlA45 CYS 51 HA 0.06 0.13 0.27 -0.75 4.58 4.30 1imlA45 CYS 51 HB2 0.12 -0.15 -0.02 -0.04 2.97 2.87 1imlA45 CYS 51 HB3 0.09 -0.11 0.17 -0.04 2.97 3.08 1imlA45 ASN 52 H 0.06 0.10 0.23 -0.55 8.53 8.37 1imlA45 ASN 52 HA -0.08 0.21 0.81 -0.75 4.76 4.94 1imlA45 ASN 52 HB2 0.01 0.19 0.13 -0.04 2.88 3.16 1imlA45 ASN 52 HB3 0.10 0.00 0.09 -0.04 2.79 2.93 1imlA45 ASN 52 HD21 -0.02 0.02 -0.04 -0.04 7.03 6.95 1imlA45 ASN 52 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.60 1imlA45 HIS 53 H 0.13 0.16 0.24 -0.55 8.41 8.39 1imlA45 HIS 53 HA 0.11 -0.15 0.48 -0.75 4.63 4.31 1imlA45 HIS 53 HB2 0.05 0.02 -0.21 -0.04 3.26 3.09 1imlA45 HIS 53 HB3 0.05 0.07 -0.08 -0.04 3.20 3.20 1imlA45 HIS 53 HD2 0.05 0.01 0.06 -0.04 6.97 7.05 1imlA45 HIS 53 HE1 0.08 0.01 -0.01 -0.04 7.75 7.78 1imlA45 PRO 54 HA 0.38 0.14 0.33 -0.51 4.44 4.78 1imlA45 PRO 54 HB2 0.10 0.09 -0.08 -0.04 2.28 2.35 1imlA45 PRO 54 HB3 0.11 0.10 0.06 -0.04 2.02 2.25 1imlA45 PRO 54 HG2 0.07 0.06 -0.00 -0.04 2.03 2.11 1imlA45 PRO 54 HG3 0.06 0.09 0.06 -0.04 2.03 2.19 1imlA45 PRO 54 HD2 0.08 0.03 0.13 -0.04 3.68 3.88 1imlA45 PRO 54 HD3 0.08 0.18 0.38 -0.04 3.65 4.25 1imlA45 CYS 55 H 0.12 0.13 -0.18 -0.55 8.50 8.01 1imlA45 CYS 55 HA 0.08 0.18 0.24 -0.75 4.58 4.33 1imlA45 CYS 55 HB2 0.17 -0.08 -0.03 -0.04 2.97 2.98 1imlA45 CYS 55 HB3 0.20 0.05 0.01 -0.04 2.97 3.19 1imlA45 TYR 56 H 0.10 0.03 -0.50 -0.55 8.29 7.36 1imlA45 TYR 56 HA -0.04 0.07 0.27 -0.75 4.56 4.11 1imlA45 TYR 56 HB2 -0.09 0.15 -0.17 -0.04 3.06 2.91 1imlA45 TYR 56 HB3 -0.33 0.28 0.01 -0.04 2.98 2.91 1imlA45 TYR 56 HD2 -0.15 0.01 -0.02 -0.04 7.15 6.94 1imlA45 TYR 56 HE2 -0.29 -0.03 -0.13 -0.04 6.85 6.36 1imlA45 SER 57 H -0.15 0.07 -0.29 -0.55 8.46 7.55 1imlA45 SER 57 HA -0.14 0.23 0.60 -0.75 4.49 4.43 1imlA45 SER 57 HB2 0.04 0.08 0.13 -0.04 3.95 4.16 1imlA45 SER 57 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 1imlA45 ALA 58 H -0.02 0.18 -0.87 -0.55 8.40 7.14 1imlA45 ALA 58 HA 0.01 0.03 0.35 -0.75 4.34 3.97 1imlA45 ALA 58 HB3 -0.01 -0.06 0.08 -0.04 1.41 1.37 1imlA45 MET 59 H -0.16 0.04 -0.10 -0.55 8.47 7.69 1imlA45 MET 59 HA -0.11 0.22 0.81 -0.75 4.52 4.69 1imlA45 MET 59 HB2 -0.19 -0.05 -0.15 -0.04 2.15 1.72 1imlA45 MET 59 HB3 -0.46 -0.00 -0.12 -0.04 2.03 1.42 1imlA45 MET 59 HG2 -0.14 0.02 0.07 -0.04 2.63 2.53 1imlA45 MET 59 HG3 -0.09 0.04 0.03 -0.04 2.56 2.49 1imlA45 MET 59 HE3 -0.21 0.00 -0.02 -0.04 2.10 1.83 1imlA45 PHE 60 H -0.17 -0.03 0.02 -0.55 8.34 7.60 1imlA45 PHE 60 HA -0.10 0.04 0.49 -0.75 4.62 4.29 1imlA45 PHE 60 HB2 -0.44 0.25 0.29 -0.04 3.15 3.21 1imlA45 PHE 60 HB3 -0.28 -0.03 0.08 -0.04 3.06 2.79 1imlA45 PHE 60 HD2 -0.22 0.13 0.11 -0.04 7.28 7.27 1imlA45 PHE 60 HE2 -0.19 -0.02 0.01 -0.04 7.38 7.13 1imlA45 PHE 60 HZ -0.49 0.01 -0.00 -0.04 7.32 6.80 1imlA45 GLY 61 H 0.06 0.29 0.31 -0.55 8.43 8.55 1imlA45 GLY 61 HA2 0.03 -0.03 0.25 -0.51 4.01 3.76 1imlA45 GLY 61 HA3 0.01 0.13 0.45 -0.51 4.01 4.08 1imlA45 PRO 62 HA 0.01 -0.04 0.41 -0.51 4.44 4.31 1imlA45 PRO 62 HB2 -0.00 0.04 -0.05 -0.04 2.28 2.23 1imlA45 PRO 62 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1imlA45 PRO 62 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 1imlA45 PRO 62 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1imlA45 PRO 62 HD2 0.01 0.14 0.20 -0.04 3.68 3.98 1imlA45 PRO 62 HD3 0.02 0.09 0.16 -0.04 3.65 3.87 1imlA45 LYS 63 H -0.02 0.08 0.02 -0.55 8.42 7.95 1imlA45 LYS 63 HA -0.03 0.01 0.40 -0.75 4.32 3.95 1imlA45 LYS 63 HB2 -0.01 0.25 -0.26 -0.04 1.87 1.81 1imlA45 LYS 63 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.84 1imlA45 LYS 63 HG2 -0.02 -0.03 0.12 -0.04 1.46 1.49 1imlA45 LYS 63 HG3 -0.02 0.01 0.02 -0.04 1.46 1.43 1imlA45 LYS 63 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.55 1imlA45 LYS 63 HD3 -0.03 0.01 -0.33 -0.04 1.68 1.29 1imlA45 LYS 63 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1imlA45 LYS 63 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1imlA45 GLY 64 H -0.03 0.37 0.22 -0.55 8.43 8.45 1imlA45 GLY 64 HA2 -0.36 0.03 0.34 -0.51 4.01 3.51 1imlA45 GLY 64 HA3 -0.20 0.08 0.52 -0.51 4.01 3.91 1imlA45 PHE 65 H -0.58 0.20 0.11 -0.55 8.34 7.52 1imlA45 PHE 65 HA -0.02 0.09 0.59 -0.75 4.62 4.52 1imlA45 PHE 65 HB2 -0.01 0.05 -0.06 -0.04 3.15 3.09 1imlA45 PHE 65 HB3 -0.03 0.10 0.05 -0.04 3.06 3.14 1imlA45 PHE 65 HD2 -0.01 0.07 -0.08 -0.04 7.28 7.21 1imlA45 PHE 65 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1imlA45 PHE 65 HZ 0.01 0.00 0.01 -0.04 7.32 7.29 1imlA45 GLY 66 H 0.08 0.17 -0.10 -0.55 8.43 8.04 1imlA45 GLY 66 HA2 0.10 0.15 0.60 -0.51 4.01 4.35 1imlA45 GLY 66 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 1imlA45 ARG 67 H 0.02 0.22 0.00 -0.55 8.46 8.16 1imlA45 ARG 67 HA 0.02 0.03 0.42 -0.75 4.34 4.06 1imlA45 ARG 67 HB2 0.03 -0.03 -0.30 -0.04 1.90 1.56 1imlA45 ARG 67 HB3 0.02 -0.01 0.02 -0.04 1.80 1.79 1imlA45 ARG 67 HG2 0.02 -0.05 0.11 -0.04 1.67 1.71 1imlA45 ARG 67 HG3 0.02 0.15 0.28 -0.04 1.67 2.09 1imlA45 ARG 67 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 1imlA45 ARG 67 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.16 1imlA45 GLY 68 H 0.01 0.22 0.16 -0.55 8.43 8.27 1imlA45 GLY 68 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1imlA45 GLY 68 HA3 -0.00 0.17 0.92 -0.51 4.01 4.58 1imlA45 GLY 69 H -0.01 0.15 0.06 -0.55 8.43 8.08 1imlA45 GLY 69 HA2 -0.01 0.21 0.77 -0.51 4.01 4.46 1imlA45 GLY 69 HA3 -0.02 -0.02 0.39 -0.51 4.01 3.85 1imlA45 ALA 70 H -0.03 0.22 0.16 -0.55 8.40 8.20 1imlA45 ALA 70 HA -0.11 0.12 0.34 -0.75 4.34 3.93 1imlA45 ALA 70 HB3 -0.04 0.05 -0.10 -0.04 1.41 1.28 1imlA45 GLU 71 H -0.10 0.17 0.10 -0.55 8.60 8.22 1imlA45 GLU 71 HA -0.01 0.00 0.26 -0.75 4.29 3.79 1imlA45 GLU 71 HB2 -0.02 -0.08 -0.51 -0.04 2.09 1.44 1imlA45 GLU 71 HB3 -0.01 0.12 0.20 -0.04 1.99 2.26 1imlA45 GLU 71 HG2 0.04 0.01 0.08 -0.04 2.34 2.43 1imlA45 GLU 71 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 1imlA45 SER 72 H -0.33 -0.01 -0.49 -0.55 8.46 7.08 1imlA45 SER 72 HA 0.05 -0.03 0.34 -0.75 4.49 4.10 1imlA45 SER 72 HB2 -0.01 0.04 -0.09 -0.04 3.95 3.85 1imlA45 SER 72 HB3 0.03 0.06 0.06 -0.04 3.93 4.05 1imlA45 HIS 73 H -0.10 0.04 -0.05 -0.55 8.41 7.76 1imlA45 HIS 73 HA -0.00 0.25 0.87 -0.75 4.63 4.99 1imlA45 HIS 73 HB2 -0.11 -0.19 0.20 -0.04 3.26 3.13 1imlA45 HIS 73 HB3 -0.05 0.09 0.10 -0.04 3.20 3.29 1imlA45 HIS 73 HD2 -0.26 -0.01 0.03 -0.04 6.97 6.68 1imlA45 HIS 73 HE1 -0.05 0.05 -0.02 -0.04 7.75 7.69 1imlA45 THR 74 H 0.09 -0.08 0.14 -0.55 8.28 7.87 1imlA45 THR 74 HA 0.09 0.23 0.87 -0.75 4.39 4.82 1imlA45 THR 74 HB 0.01 -0.18 -0.00 -0.04 4.32 4.11 1imlA45 THR 74 HG23 0.04 0.04 -0.09 -0.04 1.22 1.17 1imlA45 PHE 75 H -0.08 -0.05 0.10 -0.55 8.34 7.76 1imlA45 PHE 75 HA 0.03 -0.08 0.37 -0.75 4.62 4.19 1imlA45 PHE 75 HB2 0.02 0.28 -0.03 -0.04 3.15 3.39 1imlA45 PHE 75 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 1imlA45 PHE 75 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.16 1imlA45 PHE 75 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1imlA45 PHE 75 HZ 0.03 0.02 -0.01 -0.04 7.32 7.32 1imlA45 LYS 76 H 0.19 0.05 0.05 -0.55 8.42 8.16 1imlA45 LYS 76 HA 0.07 0.04 0.19 -0.75 4.32 3.87 1imlA45 LYS 76 HB2 0.06 0.18 0.16 -0.04 1.87 2.24 1imlA45 LYS 76 HB3 0.05 -0.01 0.06 -0.04 1.79 1.84 1imlA45 LYS 76 HG2 0.11 -0.08 -0.13 -0.04 1.46 1.32 1imlA45 LYS 76 HG3 0.11 0.16 -0.48 -0.04 1.46 1.21 1imlA45 LYS 76 HD2 0.04 0.01 -0.02 -0.04 1.69 1.67 1imlA45 LYS 76 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 1imlA45 LYS 76 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1imlA45 LYS 76 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00