============================================================================= 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 21.178 6.104 -3.108 -99.200 -91.000 PHE 12 1.000 17.112 12.048 0.916 -99.200 -91.000 TRP 23 1.040 5.965 3.103 0.794 -99.200 -91.000 TRP6 23 1.020 4.871 1.027 0.603 -99.200 -91.000 HIS 24 0.900 12.375 1.259 -4.179 -99.200 -91.000 HIS 42 0.900 0.139 4.944 -0.327 -99.200 -91.000 HIS 45 0.900 -3.490 -6.919 2.903 -99.200 -91.000 TYR 50 0.840 -4.423 -3.240 -3.036 -99.200 -91.000 HIS 53 0.900 -12.062 5.456 1.059 -99.200 -91.000 TYR 56 0.840 -6.803 0.084 3.088 -99.200 -91.000 PHE 60 1.000 -6.337 -6.497 1.452 -99.200 -91.000 PHE 65 1.000 -16.877 -14.681 6.681 -99.200 -91.000 HIS 73 0.900 0.950 -20.806 -7.732 -99.200 -91.000 PHE 75 1.000 9.069 -24.312 -1.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA3 PRO 1 HA -0.13 -0.08 0.30 -0.51 4.44 4.01 1imlA3 PRO 1 HB2 -0.12 0.01 0.10 -0.04 2.28 2.23 1imlA3 PRO 1 HB3 -0.10 -0.11 0.09 -0.04 2.02 1.86 1imlA3 PRO 1 HG2 -0.15 0.01 0.04 -0.04 2.03 1.89 1imlA3 PRO 1 HG3 -0.09 0.00 0.04 -0.04 2.03 1.94 1imlA3 PRO 1 HD2 -0.13 -0.00 0.03 -0.04 3.68 3.54 1imlA3 PRO 1 HD3 -0.10 0.01 0.03 -0.04 3.65 3.55 1imlA3 LYS 2 H -0.17 0.19 0.18 -0.55 8.42 8.06 1imlA3 LYS 2 HA -0.14 -0.03 0.97 -0.75 4.32 4.36 1imlA3 LYS 2 HB2 -0.11 0.18 0.07 -0.04 1.87 1.97 1imlA3 LYS 2 HB3 -0.10 -0.03 0.07 -0.04 1.79 1.68 1imlA3 LYS 2 HG2 -0.14 -0.10 0.11 -0.04 1.46 1.29 1imlA3 LYS 2 HG3 -0.12 0.04 -0.07 -0.04 1.46 1.27 1imlA3 LYS 2 HD2 -0.09 0.01 -0.08 -0.04 1.69 1.49 1imlA3 LYS 2 HD3 -0.10 -0.01 -0.07 -0.04 1.68 1.46 1imlA3 LYS 2 HE2 -0.07 -0.01 -0.04 -0.04 2.99 2.83 1imlA3 LYS 2 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.83 1imlA3 CYS 3 H -0.13 0.45 0.19 -0.55 8.50 8.46 1imlA3 CYS 3 HA -0.39 0.33 0.42 -0.75 4.58 4.19 1imlA3 CYS 3 HB2 -0.43 0.08 -0.02 -0.04 2.97 2.56 1imlA3 CYS 3 HB3 0.04 -0.26 0.21 -0.04 2.97 2.92 1imlA3 PRO 4 HA -0.26 0.13 0.39 -0.51 4.44 4.19 1imlA3 PRO 4 HB2 -0.56 -0.01 -0.14 -0.04 2.28 1.53 1imlA3 PRO 4 HB3 -0.47 0.04 0.08 -0.04 2.02 1.63 1imlA3 PRO 4 HG2 -4.11 -0.01 -0.03 -0.04 2.03 -2.16 1imlA3 PRO 4 HG3 -1.18 0.09 0.06 -0.04 2.03 0.96 1imlA3 PRO 4 HD2 -1.19 -0.10 0.16 -0.04 3.68 2.51 1imlA3 PRO 4 HD3 -1.01 0.55 0.39 -0.04 3.65 3.55 1imlA3 LYS 5 H -0.01 -0.08 -0.46 -0.55 8.42 7.32 1imlA3 LYS 5 HA 0.21 0.20 0.67 -0.75 4.32 4.64 1imlA3 LYS 5 HB2 0.53 -0.06 0.05 -0.04 1.87 2.34 1imlA3 LYS 5 HB3 0.22 -0.13 0.05 -0.04 1.79 1.88 1imlA3 LYS 5 HG2 0.19 0.00 -0.01 -0.04 1.46 1.61 1imlA3 LYS 5 HG3 0.12 0.04 -0.11 -0.04 1.46 1.47 1imlA3 LYS 5 HD2 0.08 -0.04 -0.14 -0.04 1.69 1.55 1imlA3 LYS 5 HD3 0.10 0.05 -0.22 -0.04 1.68 1.57 1imlA3 LYS 5 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 1imlA3 LYS 5 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1imlA3 CYS 6 H 0.14 -0.05 0.01 -0.55 8.50 8.05 1imlA3 CYS 6 HA 0.06 0.25 0.54 -0.75 4.58 4.68 1imlA3 CYS 6 HB2 0.05 0.07 -0.00 -0.04 2.97 3.05 1imlA3 CYS 6 HB3 0.10 0.02 -0.02 -0.04 2.97 3.02 1imlA3 ASP 7 H 0.03 0.10 -0.11 -0.55 8.40 7.87 1imlA3 ASP 7 HA -0.03 0.18 0.28 -0.75 4.63 4.32 1imlA3 ASP 7 HB2 -0.01 0.02 -0.32 -0.04 2.71 2.36 1imlA3 ASP 7 HB3 -0.00 0.12 0.22 -0.04 2.70 2.99 1imlA3 LYS 8 H 0.11 -0.07 0.06 -0.55 8.42 7.97 1imlA3 LYS 8 HA 0.02 0.28 0.87 -0.75 4.32 4.74 1imlA3 LYS 8 HB2 0.16 -0.09 -0.01 -0.04 1.87 1.88 1imlA3 LYS 8 HB3 0.14 0.11 0.09 -0.04 1.79 2.08 1imlA3 LYS 8 HG2 -0.00 0.11 0.08 -0.04 1.46 1.61 1imlA3 LYS 8 HG3 -0.03 0.01 -0.04 -0.04 1.46 1.36 1imlA3 LYS 8 HD2 -0.06 0.02 0.06 -0.04 1.69 1.67 1imlA3 LYS 8 HD3 -0.01 -0.05 0.11 -0.04 1.68 1.69 1imlA3 LYS 8 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1imlA3 LYS 8 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1imlA3 GLU 9 H 0.03 0.23 0.18 -0.55 8.60 8.49 1imlA3 GLU 9 HA -0.05 0.10 1.03 -0.75 4.29 4.61 1imlA3 GLU 9 HB2 -0.10 -0.01 -0.13 -0.04 2.09 1.80 1imlA3 GLU 9 HB3 -0.11 0.13 0.03 -0.04 1.99 2.00 1imlA3 GLU 9 HG2 -0.08 0.05 -0.06 -0.04 2.34 2.21 1imlA3 GLU 9 HG3 -0.05 -0.03 -0.22 -0.04 2.34 2.00 1imlA3 VAL 10 H -0.09 0.60 0.19 -0.55 8.24 8.39 1imlA3 VAL 10 HA 0.28 0.05 0.23 -0.75 4.13 3.93 1imlA3 VAL 10 HB -0.14 0.08 -0.13 -0.04 2.12 1.89 1imlA3 VAL 10 HG13 0.02 0.08 -0.23 -0.04 0.97 0.80 1imlA3 VAL 10 HG23 -0.74 -0.04 -0.46 -0.04 0.95 -0.34 1imlA3 TYR 11 H 0.24 0.13 0.15 -0.55 8.29 8.27 1imlA3 TYR 11 HA -0.02 0.16 0.74 -0.75 4.56 4.69 1imlA3 TYR 11 HB2 0.05 0.05 0.11 -0.04 3.06 3.24 1imlA3 TYR 11 HB3 0.07 -0.06 -0.11 -0.04 2.98 2.84 1imlA3 TYR 11 HD2 0.01 -0.08 0.09 -0.04 7.15 7.13 1imlA3 TYR 11 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 1imlA3 PHE 12 H 0.48 0.16 0.04 -0.55 8.34 8.46 1imlA3 PHE 12 HA 0.10 0.14 -0.07 -0.75 4.62 4.04 1imlA3 PHE 12 HB2 0.09 0.01 0.19 -0.04 3.15 3.40 1imlA3 PHE 12 HB3 0.04 -0.01 0.21 -0.04 3.06 3.26 1imlA3 PHE 12 HD2 0.06 -0.01 0.03 -0.04 7.28 7.32 1imlA3 PHE 12 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 1imlA3 PHE 12 HZ 0.03 0.02 -0.00 -0.04 7.32 7.32 1imlA3 ALA 13 H 0.20 0.12 0.10 -0.55 8.40 8.27 1imlA3 ALA 13 HA 0.09 0.09 -0.08 -0.75 4.34 3.68 1imlA3 ALA 13 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1imlA3 GLU 14 H 0.18 0.25 -0.81 -0.55 8.60 7.68 1imlA3 GLU 14 HA 0.11 0.13 0.80 -0.75 4.29 4.58 1imlA3 GLU 14 HB2 0.18 -0.12 0.24 -0.04 2.09 2.35 1imlA3 GLU 14 HB3 0.11 0.01 0.09 -0.04 1.99 2.15 1imlA3 GLU 14 HG2 0.22 -0.09 -0.23 -0.04 2.34 2.20 1imlA3 GLU 14 HG3 0.27 -0.03 0.10 -0.04 2.34 2.64 1imlA3 ARG 15 H 0.15 0.25 -0.11 -0.55 8.46 8.20 1imlA3 ARG 15 HA 0.11 0.36 0.75 -0.75 4.34 4.81 1imlA3 ARG 15 HB2 0.13 -0.15 -0.16 -0.04 1.90 1.68 1imlA3 ARG 15 HB3 0.18 0.13 -0.08 -0.04 1.80 1.99 1imlA3 ARG 15 HG2 0.31 -0.11 -0.03 -0.04 1.67 1.80 1imlA3 ARG 15 HG3 0.15 -0.03 0.04 -0.04 1.67 1.80 1imlA3 ARG 15 HD2 0.11 -0.02 -0.11 -0.04 3.22 3.16 1imlA3 ARG 15 HD3 0.12 -0.06 -0.62 -0.04 3.22 2.62 1imlA3 VAL 16 H 0.13 0.45 0.09 -0.55 8.24 8.36 1imlA3 VAL 16 HA 0.08 0.07 0.46 -0.75 4.13 3.98 1imlA3 VAL 16 HB -0.03 -0.00 0.02 -0.04 2.12 2.07 1imlA3 VAL 16 HG13 0.02 0.04 -0.23 -0.04 0.97 0.76 1imlA3 VAL 16 HG23 -0.08 0.00 -0.18 -0.04 0.95 0.65 1imlA3 THR 17 H 0.11 0.17 0.08 -0.55 8.28 8.09 1imlA3 THR 17 HA 0.27 0.12 0.86 -0.75 4.39 4.88 1imlA3 THR 17 HB 0.10 0.02 0.06 -0.04 4.32 4.46 1imlA3 THR 17 HG23 0.09 -0.00 -0.15 -0.04 1.22 1.11 1imlA3 SER 18 H 0.30 0.54 0.19 -0.55 8.46 8.95 1imlA3 SER 18 HA 0.17 0.02 0.62 -0.75 4.49 4.55 1imlA3 SER 18 HB2 0.28 0.11 -0.26 -0.04 3.95 4.04 1imlA3 SER 18 HB3 0.54 0.06 -0.19 -0.04 3.93 4.30 1imlA3 LEU 19 H 0.09 0.20 0.13 -0.55 8.37 8.24 1imlA3 LEU 19 HA 0.05 0.06 0.31 -0.75 4.35 4.02 1imlA3 LEU 19 HB2 0.29 0.11 -0.51 -0.04 1.64 1.49 1imlA3 LEU 19 HB3 0.11 0.05 0.19 -0.04 1.64 1.95 1imlA3 LEU 19 HG -0.00 0.06 0.07 -0.04 1.64 1.72 1imlA3 LEU 19 HD13 -0.10 -0.04 -0.01 -0.04 0.93 0.74 1imlA3 LEU 19 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1imlA3 GLY 20 H 0.08 -0.04 -0.61 -0.55 8.43 7.32 1imlA3 GLY 20 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 1imlA3 GLY 20 HA3 0.00 0.23 0.68 -0.51 4.01 4.41 1imlA3 LYS 21 H 0.03 0.51 -0.08 -0.55 8.42 8.33 1imlA3 LYS 21 HA -0.08 0.09 0.55 -0.75 4.32 4.13 1imlA3 LYS 21 HB2 -0.23 0.03 0.07 -0.04 1.87 1.69 1imlA3 LYS 21 HB3 -0.27 0.06 0.22 -0.04 1.79 1.76 1imlA3 LYS 21 HG2 -0.09 0.14 -0.21 -0.04 1.46 1.26 1imlA3 LYS 21 HG3 -0.14 0.00 0.01 -0.04 1.46 1.28 1imlA3 LYS 21 HD2 -0.11 -0.01 0.09 -0.04 1.69 1.61 1imlA3 LYS 21 HD3 -0.14 -0.14 0.20 -0.04 1.68 1.56 1imlA3 LYS 21 HE2 -0.06 0.31 0.26 -0.04 2.99 3.46 1imlA3 LYS 21 HE3 -0.06 -0.02 0.08 -0.04 2.99 2.95 1imlA3 ASP 22 H -0.15 0.07 0.12 -0.55 8.40 7.90 1imlA3 ASP 22 HA 0.15 0.03 0.74 -0.75 4.63 4.79 1imlA3 ASP 22 HB2 -0.08 0.02 -0.19 -0.04 2.71 2.42 1imlA3 ASP 22 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.66 1imlA3 TRP 23 H 0.28 0.46 0.24 -0.55 7.97 8.40 1imlA3 TRP 23 HA -0.24 0.05 0.83 -0.75 4.62 4.51 1imlA3 TRP 23 HB2 -0.08 0.14 -0.08 -0.04 3.23 3.16 1imlA3 TRP 23 HB3 -0.11 -0.14 0.05 -0.04 3.23 2.99 1imlA3 TRP 23 HD1 -0.02 0.09 0.01 -0.04 7.22 7.26 1imlA3 TRP 23 HE1 0.04 0.19 -0.03 -0.04 10.20 10.36 1imlA3 TRP 23 HE3 -0.07 -0.12 -0.03 -0.04 7.59 7.33 1imlA3 TRP 23 HZ2 0.03 0.02 -0.11 -0.04 7.44 7.34 1imlA3 TRP 23 HZ3 -0.04 0.04 -0.18 -0.04 7.13 6.91 1imlA3 TRP 23 HH2 -0.02 0.00 -0.11 -0.04 7.19 7.02 1imlA3 HIS 24 H 0.06 0.01 0.14 -0.55 8.41 8.07 1imlA3 HIS 24 HA 0.10 0.61 0.73 -0.75 4.63 5.31 1imlA3 HIS 24 HB2 0.09 -0.10 0.01 -0.04 3.26 3.22 1imlA3 HIS 24 HB3 0.06 0.02 0.05 -0.04 3.20 3.29 1imlA3 HIS 24 HD2 0.07 0.27 -0.02 -0.04 6.97 7.24 1imlA3 HIS 24 HE1 0.00 -0.14 -0.18 -0.04 7.75 7.38 1imlA3 ARG 25 H 0.17 0.24 0.05 -0.55 8.46 8.36 1imlA3 ARG 25 HA 0.03 0.11 0.20 -0.75 4.34 3.93 1imlA3 ARG 25 HB2 0.07 -0.00 0.11 -0.04 1.90 2.04 1imlA3 ARG 25 HB3 0.04 0.03 0.09 -0.04 1.80 1.92 1imlA3 ARG 25 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1imlA3 ARG 25 HG3 0.04 0.08 -0.05 -0.04 1.67 1.70 1imlA3 ARG 25 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1imlA3 ARG 25 HD3 0.03 0.08 0.06 -0.04 3.22 3.35 1imlA3 PRO 26 HA 0.00 0.11 0.24 -0.51 4.44 4.28 1imlA3 PRO 26 HB2 0.01 0.06 -0.12 -0.04 2.28 2.19 1imlA3 PRO 26 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1imlA3 PRO 26 HG2 0.02 0.02 -0.04 -0.04 2.03 1.99 1imlA3 PRO 26 HG3 0.01 0.06 0.03 -0.04 2.03 2.10 1imlA3 PRO 26 HD2 0.11 -0.05 0.08 -0.04 3.68 3.78 1imlA3 PRO 26 HD3 0.05 0.14 0.16 -0.04 3.65 3.96 1imlA3 CYS 27 H 0.09 0.01 -0.89 -0.55 8.50 7.16 1imlA3 CYS 27 HA 0.04 0.13 0.43 -0.75 4.58 4.42 1imlA3 CYS 27 HB2 0.20 -0.00 -0.02 -0.04 2.97 3.10 1imlA3 CYS 27 HB3 0.16 -0.02 -0.18 -0.04 2.97 2.90 1imlA3 LEU 28 H -0.07 0.39 -0.07 -0.55 8.37 8.07 1imlA3 LEU 28 HA -0.39 -0.01 0.40 -0.75 4.35 3.59 1imlA3 LEU 28 HB2 -0.36 0.06 0.13 -0.04 1.64 1.42 1imlA3 LEU 28 HB3 -0.34 0.11 0.25 -0.04 1.64 1.61 1imlA3 LEU 28 HG -1.04 -0.05 -0.06 -0.04 1.64 0.45 1imlA3 LEU 28 HD13 -1.87 -0.01 -0.10 -0.04 0.93 -1.09 1imlA3 LEU 28 HD23 -0.78 -0.02 -0.08 -0.04 0.89 -0.03 1imlA3 LYS 29 H -0.19 0.41 0.41 -0.55 8.42 8.49 1imlA3 LYS 29 HA -0.13 0.07 0.77 -0.75 4.32 4.28 1imlA3 LYS 29 HB2 -0.07 -0.04 -0.27 -0.04 1.87 1.45 1imlA3 LYS 29 HB3 -0.07 0.03 -0.32 -0.04 1.79 1.39 1imlA3 LYS 29 HG2 -0.05 0.10 -0.05 -0.04 1.46 1.41 1imlA3 LYS 29 HG3 -0.10 0.01 0.15 -0.04 1.46 1.49 1imlA3 LYS 29 HD2 -0.07 -0.06 -0.40 -0.04 1.69 1.12 1imlA3 LYS 29 HD3 -0.04 -0.01 -0.16 -0.04 1.68 1.43 1imlA3 LYS 29 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1imlA3 LYS 29 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1imlA3 CYS 30 H -0.07 0.53 0.11 -0.55 8.50 8.52 1imlA3 CYS 30 HA -0.10 0.11 0.53 -0.75 4.58 4.37 1imlA3 CYS 30 HB2 0.02 0.22 0.18 -0.04 2.97 3.35 1imlA3 CYS 30 HB3 0.02 -0.28 0.23 -0.04 2.97 2.90 1imlA3 GLU 31 H -0.53 0.51 0.37 -0.55 8.60 8.40 1imlA3 GLU 31 HA -0.05 0.15 0.10 -0.75 4.29 3.73 1imlA3 GLU 31 HB2 -0.66 0.17 0.16 -0.04 2.09 1.72 1imlA3 GLU 31 HB3 -0.13 -0.02 0.18 -0.04 1.99 1.99 1imlA3 GLU 31 HG2 -0.09 0.03 -0.00 -0.04 2.34 2.23 1imlA3 GLU 31 HG3 -0.01 0.03 0.06 -0.04 2.34 2.37 1imlA3 LYS 32 H 0.13 -0.15 -0.67 -0.55 8.42 7.18 1imlA3 LYS 32 HA 0.13 0.28 0.91 -0.75 4.32 4.89 1imlA3 LYS 32 HB2 0.32 -0.11 -0.03 -0.04 1.87 2.01 1imlA3 LYS 32 HB3 0.11 -0.03 0.09 -0.04 1.79 1.92 1imlA3 LYS 32 HG2 0.10 0.09 -0.07 -0.04 1.46 1.54 1imlA3 LYS 32 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1imlA3 LYS 32 HD2 0.06 0.03 0.15 -0.04 1.69 1.90 1imlA3 LYS 32 HD3 0.02 0.05 0.05 -0.04 1.68 1.75 1imlA3 LYS 32 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1imlA3 LYS 32 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1imlA3 CYS 33 H 0.09 -0.05 0.12 -0.55 8.50 8.11 1imlA3 CYS 33 HA 0.04 0.27 0.42 -0.75 4.58 4.55 1imlA3 CYS 33 HB2 0.03 0.08 0.07 -0.04 2.97 3.11 1imlA3 CYS 33 HB3 0.05 -0.01 -0.02 -0.04 2.97 2.95 1imlA3 GLY 34 H 0.03 0.11 0.06 -0.55 8.43 8.08 1imlA3 GLY 34 HA2 -0.01 0.20 0.23 -0.51 4.01 3.92 1imlA3 GLY 34 HA3 0.00 0.09 0.27 -0.51 4.01 3.87 1imlA3 LYS 35 H 0.00 -0.07 -0.01 -0.55 8.42 7.78 1imlA3 LYS 35 HA -0.01 0.20 0.84 -0.75 4.32 4.60 1imlA3 LYS 35 HB2 0.01 0.00 -0.11 -0.04 1.87 1.73 1imlA3 LYS 35 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1imlA3 LYS 35 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 1imlA3 LYS 35 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1imlA3 LYS 35 HD2 -0.00 -0.04 0.08 -0.04 1.69 1.68 1imlA3 LYS 35 HD3 -0.00 0.13 -0.03 -0.04 1.68 1.74 1imlA3 LYS 35 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1imlA3 LYS 35 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1imlA3 THR 36 H -0.02 0.12 0.15 -0.55 8.28 7.98 1imlA3 THR 36 HA -0.07 0.14 0.44 -0.75 4.39 4.14 1imlA3 THR 36 HB -0.03 -0.06 0.03 -0.04 4.32 4.21 1imlA3 THR 36 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.13 1imlA3 LEU 37 H -0.13 0.58 0.25 -0.55 8.37 8.52 1imlA3 LEU 37 HA -0.06 0.06 0.87 -0.75 4.35 4.47 1imlA3 LEU 37 HB2 -0.41 0.08 0.02 -0.04 1.64 1.30 1imlA3 LEU 37 HB3 -0.13 -0.15 -0.04 -0.04 1.64 1.28 1imlA3 LEU 37 HG -0.14 0.06 -0.25 -0.04 1.64 1.27 1imlA3 LEU 37 HD13 -0.26 -0.05 -0.57 -0.04 0.93 0.01 1imlA3 LEU 37 HD23 -0.01 -0.00 -0.29 -0.04 0.89 0.55 1imlA3 THR 38 H -0.02 0.07 0.08 -0.55 8.28 7.86 1imlA3 THR 38 HA -0.04 0.23 0.69 -0.75 4.39 4.51 1imlA3 THR 38 HB -0.01 0.06 0.05 -0.04 4.32 4.37 1imlA3 THR 38 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1imlA3 SER 39 H 0.00 0.17 0.06 -0.55 8.46 8.15 1imlA3 SER 39 HA 0.03 0.14 0.50 -0.75 4.49 4.41 1imlA3 SER 39 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 1imlA3 SER 39 HB3 0.02 0.00 0.23 -0.04 3.93 4.14 1imlA3 GLY 40 H 0.13 0.46 0.25 -0.55 8.43 8.72 1imlA3 GLY 40 HA2 0.01 -0.00 0.21 -0.51 4.01 3.71 1imlA3 GLY 40 HA3 0.02 0.16 0.32 -0.51 4.01 4.00 1imlA3 GLY 41 H 0.13 0.01 0.09 -0.55 8.43 8.12 1imlA3 GLY 41 HA2 0.02 0.26 0.76 -0.51 4.01 4.54 1imlA3 GLY 41 HA3 0.04 -0.00 0.35 -0.51 4.01 3.88 1imlA3 HIS 42 H 0.12 -0.12 0.10 -0.55 8.41 7.96 1imlA3 HIS 42 HA -0.04 -0.11 0.75 -0.75 4.63 4.47 1imlA3 HIS 42 HB2 -0.14 0.19 0.03 -0.04 3.26 3.30 1imlA3 HIS 42 HB3 -0.12 -0.06 -0.13 -0.04 3.20 2.84 1imlA3 HIS 42 HD2 -0.13 -0.24 0.09 -0.04 6.97 6.64 1imlA3 HIS 42 HE1 -0.47 0.03 -0.20 -0.04 7.75 7.08 1imlA3 ALA 43 H -0.04 0.75 0.31 -0.55 8.40 8.87 1imlA3 ALA 43 HA -0.48 0.02 0.25 -0.75 4.34 3.38 1imlA3 ALA 43 HB3 -0.70 0.05 -0.03 -0.04 1.41 0.69 1imlA3 GLU 44 H -0.22 0.19 0.10 -0.55 8.60 8.13 1imlA3 GLU 44 HA 0.07 0.05 0.74 -0.75 4.29 4.40 1imlA3 GLU 44 HB2 0.32 0.04 -0.13 -0.04 2.09 2.29 1imlA3 GLU 44 HB3 0.17 -0.08 -0.12 -0.04 1.99 1.92 1imlA3 GLU 44 HG2 0.26 0.02 -0.04 -0.04 2.34 2.54 1imlA3 GLU 44 HG3 0.03 -0.03 0.13 -0.04 2.34 2.43 1imlA3 HIS 45 H 0.24 0.60 0.08 -0.55 8.41 8.79 1imlA3 HIS 45 HA -0.14 0.16 0.77 -0.75 4.63 4.67 1imlA3 HIS 45 HB2 -0.58 -0.02 0.01 -0.04 3.26 2.64 1imlA3 HIS 45 HB3 0.08 0.13 0.02 -0.04 3.20 3.39 1imlA3 HIS 45 HD2 -0.02 0.12 -0.19 -0.04 6.97 6.82 1imlA3 HIS 45 HE1 -0.16 0.03 0.01 -0.04 7.75 7.59 1imlA3 GLU 46 H -1.61 0.14 0.02 -0.55 8.60 6.60 1imlA3 GLU 46 HA -0.19 -0.00 0.23 -0.75 4.29 3.57 1imlA3 GLU 46 HB2 -0.39 0.01 0.13 -0.04 2.09 1.80 1imlA3 GLU 46 HB3 -0.58 0.00 0.19 -0.04 1.99 1.57 1imlA3 GLU 46 HG2 -0.10 -0.01 0.05 -0.04 2.34 2.24 1imlA3 GLU 46 HG3 -0.07 0.03 0.02 -0.04 2.34 2.27 1imlA3 GLY 47 H 0.00 0.07 0.28 -0.55 8.43 8.24 1imlA3 GLY 47 HA2 0.08 0.11 0.35 -0.51 4.01 4.05 1imlA3 GLY 47 HA3 0.04 0.06 0.44 -0.51 4.01 4.04 1imlA3 LYS 48 H 0.13 0.36 0.01 -0.55 8.42 8.38 1imlA3 LYS 48 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1imlA3 LYS 48 HB2 0.23 0.09 -0.49 -0.04 1.87 1.66 1imlA3 LYS 48 HB3 0.17 -0.13 -0.00 -0.04 1.79 1.79 1imlA3 LYS 48 HG2 -0.15 -0.09 0.05 -0.04 1.46 1.22 1imlA3 LYS 48 HG3 -0.02 0.03 0.19 -0.04 1.46 1.62 1imlA3 LYS 48 HD2 0.08 -0.03 0.08 -0.04 1.69 1.77 1imlA3 LYS 48 HD3 0.16 0.15 0.04 -0.04 1.68 1.99 1imlA3 LYS 48 HE2 0.26 -0.04 0.02 -0.04 2.99 3.19 1imlA3 LYS 48 HE3 0.15 -0.03 0.03 -0.04 2.99 3.10 1imlA3 PRO 49 HA -0.01 0.06 0.64 -0.51 4.44 4.63 1imlA3 PRO 49 HB2 -0.32 -0.02 -0.22 -0.04 2.28 1.67 1imlA3 PRO 49 HB3 -0.47 -0.02 -0.02 -0.04 2.02 1.47 1imlA3 PRO 49 HG2 -0.27 0.08 0.17 -0.04 2.03 1.97 1imlA3 PRO 49 HG3 -0.50 -0.02 0.03 -0.04 2.03 1.49 1imlA3 PRO 49 HD2 -0.10 0.20 0.22 -0.04 3.68 3.95 1imlA3 PRO 49 HD3 0.11 0.08 0.13 -0.04 3.65 3.92 1imlA3 TYR 50 H 0.13 0.91 0.42 -0.55 8.29 9.20 1imlA3 TYR 50 HA 0.02 -0.04 0.76 -0.75 4.56 4.55 1imlA3 TYR 50 HB2 0.15 0.11 -0.25 -0.04 3.06 3.03 1imlA3 TYR 50 HB3 0.10 -0.18 -0.04 -0.04 2.98 2.82 1imlA3 TYR 50 HD2 0.14 -0.11 -0.13 -0.04 7.15 7.01 1imlA3 TYR 50 HE2 0.21 0.12 -0.14 -0.04 6.85 7.01 1imlA3 CYS 51 H 0.18 0.04 0.11 -0.55 8.50 8.29 1imlA3 CYS 51 HA 0.09 0.09 0.23 -0.75 4.58 4.23 1imlA3 CYS 51 HB2 0.12 -0.23 -0.00 -0.04 2.97 2.81 1imlA3 CYS 51 HB3 0.10 0.19 -0.15 -0.04 2.97 3.07 1imlA3 ASN 52 H 0.06 0.44 0.45 -0.55 8.53 8.94 1imlA3 ASN 52 HA 0.00 0.06 0.06 -0.75 4.76 4.13 1imlA3 ASN 52 HB2 -0.02 0.03 -0.26 -0.04 2.88 2.59 1imlA3 ASN 52 HB3 0.09 0.02 0.16 -0.04 2.79 3.02 1imlA3 ASN 52 HD21 -0.10 0.37 -0.07 -0.04 7.03 7.18 1imlA3 ASN 52 HD22 -0.00 -0.06 -0.02 -0.04 7.74 7.61 1imlA3 HIS 53 H 0.15 0.22 -0.05 -0.55 8.41 8.19 1imlA3 HIS 53 HA 0.08 -0.10 0.55 -0.75 4.63 4.41 1imlA3 HIS 53 HB2 0.04 0.01 -0.18 -0.04 3.26 3.09 1imlA3 HIS 53 HB3 0.03 0.03 -0.12 -0.04 3.20 3.11 1imlA3 HIS 53 HD2 0.02 -0.02 0.04 -0.04 6.97 6.96 1imlA3 HIS 53 HE1 0.05 0.01 -0.01 -0.04 7.75 7.76 1imlA3 PRO 54 HA 0.26 0.14 0.35 -0.51 4.44 4.68 1imlA3 PRO 54 HB2 0.05 0.05 -0.11 -0.04 2.28 2.24 1imlA3 PRO 54 HB3 0.11 0.08 0.05 -0.04 2.02 2.23 1imlA3 PRO 54 HG2 0.04 0.05 -0.00 -0.04 2.03 2.08 1imlA3 PRO 54 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1imlA3 PRO 54 HD2 0.07 0.02 0.13 -0.04 3.68 3.86 1imlA3 PRO 54 HD3 0.07 0.19 0.38 -0.04 3.65 4.24 1imlA3 CYS 55 H 0.08 0.16 -0.17 -0.55 8.50 8.03 1imlA3 CYS 55 HA 0.01 0.11 0.23 -0.75 4.58 4.17 1imlA3 CYS 55 HB2 0.15 -0.02 0.10 -0.04 2.97 3.16 1imlA3 CYS 55 HB3 0.11 0.04 0.03 -0.04 2.97 3.11 1imlA3 TYR 56 H 0.10 0.28 -0.27 -0.55 8.29 7.85 1imlA3 TYR 56 HA -0.11 0.02 0.38 -0.75 4.56 4.10 1imlA3 TYR 56 HB2 0.03 0.03 -0.18 -0.04 3.06 2.90 1imlA3 TYR 56 HB3 -0.14 0.12 0.03 -0.04 2.98 2.95 1imlA3 TYR 56 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.97 1imlA3 TYR 56 HE2 0.02 -0.04 -0.16 -0.04 6.85 6.63 1imlA3 SER 57 H -0.24 0.17 -0.05 -0.55 8.46 7.79 1imlA3 SER 57 HA -0.40 0.19 0.29 -0.75 4.49 3.82 1imlA3 SER 57 HB2 -1.00 0.07 0.19 -0.04 3.95 3.17 1imlA3 SER 57 HB3 -0.16 -0.02 0.05 -0.04 3.93 3.76 1imlA3 ALA 58 H -0.13 0.19 -0.76 -0.55 8.40 7.16 1imlA3 ALA 58 HA -0.09 0.04 0.28 -0.75 4.34 3.82 1imlA3 ALA 58 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1imlA3 MET 59 H -0.20 0.40 0.07 -0.55 8.47 8.20 1imlA3 MET 59 HA -0.28 0.07 0.69 -0.75 4.52 4.25 1imlA3 MET 59 HB2 -0.29 0.12 0.16 -0.04 2.15 2.10 1imlA3 MET 59 HB3 -0.60 0.00 -0.12 -0.04 2.03 1.26 1imlA3 MET 59 HG2 -0.29 -0.01 0.00 -0.04 2.63 2.29 1imlA3 MET 59 HG3 -0.32 -0.02 0.07 -0.04 2.56 2.25 1imlA3 MET 59 HE3 -0.14 0.03 -0.08 -0.04 2.10 1.88 1imlA3 PHE 60 H -0.27 0.67 0.15 -0.55 8.34 8.33 1imlA3 PHE 60 HA -0.24 0.07 0.77 -0.75 4.62 4.47 1imlA3 PHE 60 HB2 -0.15 -0.04 0.08 -0.04 3.15 2.99 1imlA3 PHE 60 HB3 -0.11 -0.01 -0.14 -0.04 3.06 2.76 1imlA3 PHE 60 HD2 -0.27 -0.00 -0.05 -0.04 7.28 6.92 1imlA3 PHE 60 HE2 -0.29 0.01 -0.04 -0.04 7.38 7.01 1imlA3 PHE 60 HZ -0.60 0.01 -0.04 -0.04 7.32 6.65 1imlA3 GLY 61 H -0.08 0.10 -0.17 -0.55 8.43 7.73 1imlA3 GLY 61 HA2 -0.16 -0.00 0.32 -0.51 4.01 3.66 1imlA3 GLY 61 HA3 -0.23 0.10 0.25 -0.51 4.01 3.62 1imlA3 PRO 62 HA -0.07 0.07 0.35 -0.51 4.44 4.28 1imlA3 PRO 62 HB2 -0.13 -0.22 0.13 -0.04 2.28 2.01 1imlA3 PRO 62 HB3 -0.09 0.03 0.06 -0.04 2.02 1.97 1imlA3 PRO 62 HG2 -0.14 0.06 0.04 -0.04 2.03 1.94 1imlA3 PRO 62 HG3 -0.11 0.09 0.05 -0.04 2.03 2.02 1imlA3 PRO 62 HD2 -0.16 0.01 -0.16 -0.04 3.68 3.33 1imlA3 PRO 62 HD3 -0.16 0.30 -0.13 -0.04 3.65 3.62 1imlA3 LYS 63 H -0.13 0.05 -0.01 -0.55 8.42 7.77 1imlA3 LYS 63 HA -0.06 0.21 0.64 -0.75 4.32 4.36 1imlA3 LYS 63 HB2 -0.20 -0.08 -0.13 -0.04 1.87 1.43 1imlA3 LYS 63 HB3 -0.31 -0.07 -0.12 -0.04 1.79 1.25 1imlA3 LYS 63 HG2 -0.05 0.04 -0.00 -0.04 1.46 1.41 1imlA3 LYS 63 HG3 -0.06 0.15 -0.01 -0.04 1.46 1.50 1imlA3 LYS 63 HD2 -0.05 -0.01 -0.05 -0.04 1.69 1.55 1imlA3 LYS 63 HD3 -0.20 -0.08 -0.07 -0.04 1.68 1.29 1imlA3 LYS 63 HE2 0.17 -0.03 -0.04 -0.04 2.99 3.04 1imlA3 LYS 63 HE3 0.05 0.05 -0.04 -0.04 2.99 3.01 1imlA3 GLY 64 H -0.29 0.04 0.06 -0.55 8.43 7.69 1imlA3 GLY 64 HA2 -0.22 -0.08 0.44 -0.51 4.01 3.64 1imlA3 GLY 64 HA3 -0.11 0.14 0.48 -0.51 4.01 4.02 1imlA3 PHE 65 H -0.25 0.06 0.10 -0.55 8.34 7.70 1imlA3 PHE 65 HA 0.00 0.11 0.30 -0.75 4.62 4.27 1imlA3 PHE 65 HB2 -0.01 -0.12 0.01 -0.04 3.15 2.99 1imlA3 PHE 65 HB3 -0.00 0.13 -0.14 -0.04 3.06 3.01 1imlA3 PHE 65 HD2 -0.01 0.03 0.00 -0.04 7.28 7.27 1imlA3 PHE 65 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.33 1imlA3 PHE 65 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1imlA3 GLY 66 H 0.13 -0.06 -0.14 -0.55 8.43 7.81 1imlA3 GLY 66 HA2 0.07 -0.07 0.37 -0.51 4.01 3.86 1imlA3 GLY 66 HA3 0.08 0.20 0.50 -0.51 4.01 4.28 1imlA3 ARG 67 H 0.06 0.11 0.09 -0.55 8.46 8.16 1imlA3 ARG 67 HA 0.03 0.08 0.32 -0.75 4.34 4.02 1imlA3 ARG 67 HB2 0.02 0.03 -0.19 -0.04 1.90 1.72 1imlA3 ARG 67 HB3 0.02 0.04 0.02 -0.04 1.80 1.83 1imlA3 ARG 67 HG2 0.05 -0.05 0.02 -0.04 1.67 1.65 1imlA3 ARG 67 HG3 0.04 -0.01 0.05 -0.04 1.67 1.70 1imlA3 ARG 67 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1imlA3 ARG 67 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.19 1imlA3 GLY 68 H 0.04 -0.05 -0.31 -0.55 8.43 7.56 1imlA3 GLY 68 HA2 0.03 -0.04 0.31 -0.51 4.01 3.79 1imlA3 GLY 68 HA3 0.02 0.16 0.52 -0.51 4.01 4.20 1imlA3 GLY 69 H 0.02 0.13 0.12 -0.55 8.43 8.15 1imlA3 GLY 69 HA2 0.01 0.03 0.20 -0.51 4.01 3.73 1imlA3 GLY 69 HA3 0.01 0.17 0.83 -0.51 4.01 4.51 1imlA3 ALA 70 H -0.00 0.12 0.09 -0.55 8.40 8.06 1imlA3 ALA 70 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1imlA3 ALA 70 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 1imlA3 GLU 71 H -0.02 0.20 0.01 -0.55 8.60 8.24 1imlA3 GLU 71 HA -0.01 0.10 0.71 -0.75 4.29 4.33 1imlA3 GLU 71 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1imlA3 GLU 71 HB3 -0.04 0.07 0.03 -0.04 1.99 2.01 1imlA3 GLU 71 HG2 0.01 0.15 -0.06 -0.04 2.34 2.40 1imlA3 GLU 71 HG3 -0.00 -0.13 -0.58 -0.04 2.34 1.59 1imlA3 SER 72 H -0.07 0.10 0.10 -0.55 8.46 8.04 1imlA3 SER 72 HA -0.11 0.19 0.86 -0.75 4.49 4.67 1imlA3 SER 72 HB2 -0.17 -0.01 0.03 -0.04 3.95 3.76 1imlA3 SER 72 HB3 -0.50 -0.04 0.04 -0.04 3.93 3.39 1imlA3 HIS 73 H -0.28 -0.01 0.12 -0.55 8.41 7.69 1imlA3 HIS 73 HA -0.03 0.09 0.35 -0.75 4.63 4.28 1imlA3 HIS 73 HB2 -0.03 0.01 -0.08 -0.04 3.26 3.12 1imlA3 HIS 73 HB3 -0.02 -0.04 -0.05 -0.04 3.20 3.05 1imlA3 HIS 73 HD2 0.00 0.02 -0.01 -0.04 6.97 6.93 1imlA3 HIS 73 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 1imlA3 THR 74 H 0.07 0.14 0.04 -0.55 8.28 7.98 1imlA3 THR 74 HA -0.34 0.20 0.86 -0.75 4.39 4.34 1imlA3 THR 74 HB 0.00 0.01 0.08 -0.04 4.32 4.37 1imlA3 THR 74 HG23 -0.07 0.04 -0.10 -0.04 1.22 1.06 1imlA3 PHE 75 H -0.33 0.23 -0.12 -0.55 8.34 7.57 1imlA3 PHE 75 HA 0.03 0.03 0.33 -0.75 4.62 4.25 1imlA3 PHE 75 HB2 0.02 0.16 0.14 -0.04 3.15 3.42 1imlA3 PHE 75 HB3 0.01 -0.00 -0.05 -0.04 3.06 2.98 1imlA3 PHE 75 HD2 0.02 0.05 -0.08 -0.04 7.28 7.22 1imlA3 PHE 75 HE2 0.01 0.00 -0.03 -0.04 7.38 7.33 1imlA3 PHE 75 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1imlA3 LYS 76 H 0.22 0.77 0.37 -0.55 8.42 9.22 1imlA3 LYS 76 HA 0.05 0.11 0.07 -0.75 4.32 3.80 1imlA3 LYS 76 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1imlA3 LYS 76 HB3 0.06 0.12 0.11 -0.04 1.79 2.04 1imlA3 LYS 76 HG2 0.11 0.01 0.04 -0.04 1.46 1.57 1imlA3 LYS 76 HG3 0.04 0.00 0.00 -0.04 1.46 1.47 1imlA3 LYS 76 HD2 0.10 0.13 -0.36 -0.04 1.69 1.53 1imlA3 LYS 76 HD3 0.09 -0.04 -0.15 -0.04 1.68 1.54 1imlA3 LYS 76 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1imlA3 LYS 76 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91