============================================================================= 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 19.244 3.969 -4.849 -99.200 -91.000 PHE 12 1.000 15.486 13.028 0.254 -99.200 -91.000 TRP 23 1.040 6.170 3.015 0.935 -99.200 -91.000 TRP6 23 1.020 5.152 0.893 0.854 -99.200 -91.000 HIS 24 0.900 12.500 1.454 -4.314 -99.200 -91.000 HIS 42 0.900 0.594 5.335 -0.357 -99.200 -91.000 HIS 45 0.900 -4.541 -3.539 0.799 -99.200 -91.000 TYR 50 0.840 -3.492 -3.322 -3.190 -99.200 -91.000 HIS 53 0.900 -11.423 6.041 0.819 -99.200 -91.000 TYR 56 0.840 -7.198 0.159 3.300 -99.200 -91.000 PHE 60 1.000 -8.797 -5.203 1.824 -99.200 -91.000 PHE 65 1.000 -5.098 2.554 10.767 -99.200 -91.000 HIS 73 0.900 -11.367 -3.652 29.155 -99.200 -91.000 PHE 75 1.000 -21.820 -4.053 30.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA17 PRO 1 HA -0.11 -0.03 0.25 -0.51 4.44 4.04 1imlA17 PRO 1 HB2 -0.07 -0.02 -0.12 -0.04 2.28 2.02 1imlA17 PRO 1 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 1imlA17 PRO 1 HG2 -0.07 0.00 0.01 -0.04 2.03 1.94 1imlA17 PRO 1 HG3 -0.05 0.01 0.04 -0.04 2.03 1.99 1imlA17 PRO 1 HD2 -0.10 0.02 0.11 -0.04 3.68 3.67 1imlA17 PRO 1 HD3 -0.08 0.04 0.10 -0.04 3.65 3.67 1imlA17 LYS 2 H -0.17 0.22 0.17 -0.55 8.42 8.08 1imlA17 LYS 2 HA -0.17 -0.01 1.04 -0.75 4.32 4.42 1imlA17 LYS 2 HB2 -0.11 0.23 0.07 -0.04 1.87 2.02 1imlA17 LYS 2 HB3 -0.10 -0.07 -0.02 -0.04 1.79 1.56 1imlA17 LYS 2 HG2 -0.13 -0.07 0.09 -0.04 1.46 1.31 1imlA17 LYS 2 HG3 -0.15 0.03 -0.13 -0.04 1.46 1.17 1imlA17 LYS 2 HD2 -0.08 0.03 -0.08 -0.04 1.69 1.53 1imlA17 LYS 2 HD3 -0.07 -0.00 -0.07 -0.04 1.68 1.50 1imlA17 LYS 2 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 1imlA17 LYS 2 HE3 -0.08 0.00 -0.01 -0.04 2.99 2.86 1imlA17 CYS 3 H -0.16 0.40 0.15 -0.55 8.50 8.34 1imlA17 CYS 3 HA -0.37 0.31 0.39 -0.75 4.58 4.16 1imlA17 CYS 3 HB2 -0.33 0.09 0.00 -0.04 2.97 2.69 1imlA17 CYS 3 HB3 0.03 -0.29 0.20 -0.04 2.97 2.87 1imlA17 PRO 4 HA -0.22 0.12 0.34 -0.51 4.44 4.17 1imlA17 PRO 4 HB2 -0.50 -0.03 0.03 -0.04 2.28 1.74 1imlA17 PRO 4 HB3 -0.43 0.03 0.13 -0.04 2.02 1.71 1imlA17 PRO 4 HG2 -4.27 -0.01 -0.02 -0.04 2.03 -2.32 1imlA17 PRO 4 HG3 -1.13 0.07 0.08 -0.04 2.03 1.01 1imlA17 PRO 4 HD2 -1.16 -0.10 0.16 -0.04 3.68 2.54 1imlA17 PRO 4 HD3 -0.96 0.66 0.42 -0.04 3.65 3.73 1imlA17 LYS 5 H 0.07 -0.10 -0.57 -0.55 8.42 7.26 1imlA17 LYS 5 HA 0.18 0.31 0.42 -0.75 4.32 4.47 1imlA17 LYS 5 HB2 0.42 -0.06 -0.05 -0.04 1.87 2.14 1imlA17 LYS 5 HB3 0.19 -0.17 0.05 -0.04 1.79 1.82 1imlA17 LYS 5 HG2 0.09 0.05 -0.07 -0.04 1.46 1.49 1imlA17 LYS 5 HG3 0.08 0.03 -0.16 -0.04 1.46 1.38 1imlA17 LYS 5 HD2 0.13 0.19 -0.01 -0.04 1.69 1.95 1imlA17 LYS 5 HD3 0.18 -0.12 -0.12 -0.04 1.68 1.59 1imlA17 LYS 5 HE2 -0.04 -0.00 0.11 -0.04 2.99 3.01 1imlA17 LYS 5 HE3 -0.08 0.06 0.09 -0.04 2.99 3.02 1imlA17 CYS 6 H 0.13 -0.07 0.05 -0.55 8.50 8.06 1imlA17 CYS 6 HA 0.05 0.26 0.78 -0.75 4.58 4.92 1imlA17 CYS 6 HB2 0.04 0.06 0.07 -0.04 2.97 3.10 1imlA17 CYS 6 HB3 0.08 0.02 0.02 -0.04 2.97 3.05 1imlA17 ASP 7 H 0.03 0.13 -0.11 -0.55 8.40 7.90 1imlA17 ASP 7 HA -0.03 0.16 0.26 -0.75 4.63 4.27 1imlA17 ASP 7 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.64 1imlA17 ASP 7 HB3 -0.01 0.05 -0.21 -0.04 2.70 2.49 1imlA17 LYS 8 H 0.09 -0.09 -0.02 -0.55 8.42 7.84 1imlA17 LYS 8 HA 0.00 0.27 0.88 -0.75 4.32 4.72 1imlA17 LYS 8 HB2 0.09 -0.05 -0.03 -0.04 1.87 1.85 1imlA17 LYS 8 HB3 0.10 0.11 0.01 -0.04 1.79 1.96 1imlA17 LYS 8 HG2 -0.02 0.02 0.15 -0.04 1.46 1.58 1imlA17 LYS 8 HG3 -0.03 0.05 0.00 -0.04 1.46 1.45 1imlA17 LYS 8 HD2 -0.14 0.07 0.12 -0.04 1.69 1.69 1imlA17 LYS 8 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 1imlA17 LYS 8 HE2 -0.37 -0.06 -0.01 -0.04 2.99 2.51 1imlA17 LYS 8 HE3 -0.27 0.01 0.04 -0.04 2.99 2.73 1imlA17 GLU 9 H -0.06 0.23 0.18 -0.55 8.60 8.40 1imlA17 GLU 9 HA -0.11 0.12 0.96 -0.75 4.29 4.51 1imlA17 GLU 9 HB2 -0.12 0.01 -0.08 -0.04 2.09 1.85 1imlA17 GLU 9 HB3 -0.09 0.09 0.06 -0.04 1.99 2.01 1imlA17 GLU 9 HG2 -0.04 -0.09 -0.23 -0.04 2.34 1.93 1imlA17 GLU 9 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.25 1imlA17 VAL 10 H -0.15 0.58 0.19 -0.55 8.24 8.32 1imlA17 VAL 10 HA -0.00 0.05 0.29 -0.75 4.13 3.72 1imlA17 VAL 10 HB -0.21 0.17 -0.07 -0.04 2.12 1.97 1imlA17 VAL 10 HG13 -0.09 0.03 -0.24 -0.04 0.97 0.62 1imlA17 VAL 10 HG23 -0.81 -0.03 -0.48 -0.04 0.95 -0.41 1imlA17 TYR 11 H -0.10 0.13 0.14 -0.55 8.29 7.90 1imlA17 TYR 11 HA 0.09 0.13 0.72 -0.75 4.56 4.74 1imlA17 TYR 11 HB2 0.09 -0.04 -0.04 -0.04 3.06 3.03 1imlA17 TYR 11 HB3 0.09 -0.03 0.07 -0.04 2.98 3.06 1imlA17 TYR 11 HD2 0.05 -0.01 0.00 -0.04 7.15 7.15 1imlA17 TYR 11 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1imlA17 PHE 12 H 0.34 0.15 0.08 -0.55 8.34 8.36 1imlA17 PHE 12 HA 0.07 0.14 -0.06 -0.75 4.62 4.01 1imlA17 PHE 12 HB2 0.06 0.05 0.16 -0.04 3.15 3.38 1imlA17 PHE 12 HB3 0.06 -0.12 0.24 -0.04 3.06 3.19 1imlA17 PHE 12 HD2 0.04 -0.00 -0.08 -0.04 7.28 7.19 1imlA17 PHE 12 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1imlA17 PHE 12 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 1imlA17 ALA 13 H 0.33 0.11 0.10 -0.55 8.40 8.39 1imlA17 ALA 13 HA 0.26 0.09 -0.14 -0.75 4.34 3.79 1imlA17 ALA 13 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 1imlA17 GLU 14 H 0.18 0.18 -0.73 -0.55 8.60 7.68 1imlA17 GLU 14 HA 0.11 0.12 0.69 -0.75 4.29 4.45 1imlA17 GLU 14 HB2 0.23 0.17 0.01 -0.04 2.09 2.46 1imlA17 GLU 14 HB3 0.21 -0.13 0.21 -0.04 1.99 2.24 1imlA17 GLU 14 HG2 0.23 -0.02 -0.01 -0.04 2.34 2.50 1imlA17 GLU 14 HG3 0.12 0.04 -0.04 -0.04 2.34 2.42 1imlA17 ARG 15 H 0.04 0.39 -0.00 -0.55 8.46 8.34 1imlA17 ARG 15 HA -0.00 0.32 0.60 -0.75 4.34 4.50 1imlA17 ARG 15 HB2 -0.14 -0.11 -0.08 -0.04 1.90 1.54 1imlA17 ARG 15 HB3 -0.16 0.09 -0.01 -0.04 1.80 1.68 1imlA17 ARG 15 HG2 -0.13 0.02 0.02 -0.04 1.67 1.54 1imlA17 ARG 15 HG3 -0.17 -0.11 -0.31 -0.04 1.67 1.03 1imlA17 ARG 15 HD2 -0.94 -0.05 -0.02 -0.04 3.22 2.17 1imlA17 ARG 15 HD3 -1.23 -0.10 -0.07 -0.04 3.22 1.78 1imlA17 VAL 16 H 0.06 0.33 0.28 -0.55 8.24 8.35 1imlA17 VAL 16 HA 0.02 0.08 0.41 -0.75 4.13 3.89 1imlA17 VAL 16 HB -0.04 0.04 0.17 -0.04 2.12 2.26 1imlA17 VAL 16 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.69 1imlA17 VAL 16 HG23 -0.14 0.00 -0.25 -0.04 0.95 0.51 1imlA17 THR 17 H 0.08 0.18 0.14 -0.55 8.28 8.12 1imlA17 THR 17 HA 0.23 0.24 0.90 -0.75 4.39 5.01 1imlA17 THR 17 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 1imlA17 THR 17 HG23 0.03 0.00 -0.16 -0.04 1.22 1.06 1imlA17 SER 18 H 0.30 0.60 0.10 -0.55 8.46 8.92 1imlA17 SER 18 HA 0.16 -0.02 0.42 -0.75 4.49 4.30 1imlA17 SER 18 HB2 0.35 0.34 -0.18 -0.04 3.95 4.42 1imlA17 SER 18 HB3 0.62 -0.01 -0.08 -0.04 3.93 4.42 1imlA17 LEU 19 H 0.11 0.19 0.15 -0.55 8.37 8.28 1imlA17 LEU 19 HA 0.10 0.05 0.33 -0.75 4.35 4.07 1imlA17 LEU 19 HB2 0.29 0.15 -0.47 -0.04 1.64 1.57 1imlA17 LEU 19 HB3 0.11 0.04 0.18 -0.04 1.64 1.93 1imlA17 LEU 19 HG 0.18 0.08 0.01 -0.04 1.64 1.88 1imlA17 LEU 19 HD13 0.11 0.01 0.08 -0.04 0.93 1.08 1imlA17 LEU 19 HD23 0.19 -0.04 -0.04 -0.04 0.89 0.97 1imlA17 GLY 20 H 0.09 -0.02 -0.64 -0.55 8.43 7.31 1imlA17 GLY 20 HA2 0.02 -0.03 0.28 -0.51 4.01 3.76 1imlA17 GLY 20 HA3 0.01 0.16 0.50 -0.51 4.01 4.17 1imlA17 LYS 21 H -0.02 0.38 -0.29 -0.55 8.42 7.94 1imlA17 LYS 21 HA -0.12 0.14 0.82 -0.75 4.32 4.40 1imlA17 LYS 21 HB2 -0.31 0.01 0.12 -0.04 1.87 1.64 1imlA17 LYS 21 HB3 -0.32 0.08 0.23 -0.04 1.79 1.73 1imlA17 LYS 21 HG2 -0.10 -0.01 -0.13 -0.04 1.46 1.18 1imlA17 LYS 21 HG3 -0.16 -0.01 0.05 -0.04 1.46 1.29 1imlA17 LYS 21 HD2 -0.11 -0.05 0.07 -0.04 1.69 1.56 1imlA17 LYS 21 HD3 -0.14 0.04 0.19 -0.04 1.68 1.73 1imlA17 LYS 21 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1imlA17 LYS 21 HE3 -0.06 -0.06 0.04 -0.04 2.99 2.87 1imlA17 ASP 22 H -0.22 0.11 0.12 -0.55 8.40 7.86 1imlA17 ASP 22 HA 0.03 0.22 0.86 -0.75 4.63 4.99 1imlA17 ASP 22 HB2 -0.16 -0.02 -0.17 -0.04 2.71 2.32 1imlA17 ASP 22 HB3 -0.08 0.01 0.06 -0.04 2.70 2.65 1imlA17 TRP 23 H 0.19 0.58 0.36 -0.55 7.97 8.56 1imlA17 TRP 23 HA -0.28 0.05 0.80 -0.75 4.62 4.44 1imlA17 TRP 23 HB2 -0.12 0.02 -0.25 -0.04 3.23 2.83 1imlA17 TRP 23 HB3 -0.13 -0.09 -0.06 -0.04 3.23 2.91 1imlA17 TRP 23 HD1 -0.05 0.14 -0.37 -0.04 7.22 6.91 1imlA17 TRP 23 HE1 0.05 0.03 -0.04 -0.04 10.20 10.21 1imlA17 TRP 23 HE3 -0.07 -0.12 -0.09 -0.04 7.59 7.27 1imlA17 TRP 23 HZ2 0.07 -0.02 -0.15 -0.04 7.44 7.29 1imlA17 TRP 23 HZ3 -0.01 0.04 -0.30 -0.04 7.13 6.82 1imlA17 TRP 23 HH2 0.05 -0.01 -0.13 -0.04 7.19 7.05 1imlA17 HIS 24 H 0.00 0.05 0.13 -0.55 8.41 8.05 1imlA17 HIS 24 HA 0.05 0.52 0.84 -0.75 4.63 5.29 1imlA17 HIS 24 HB2 0.05 -0.11 0.04 -0.04 3.26 3.20 1imlA17 HIS 24 HB3 0.04 0.07 0.01 -0.04 3.20 3.27 1imlA17 HIS 24 HD2 -0.03 0.10 -0.11 -0.04 6.97 6.89 1imlA17 HIS 24 HE1 -0.07 -0.14 -0.18 -0.04 7.75 7.32 1imlA17 ARG 25 H 0.12 0.66 0.26 -0.55 8.46 8.94 1imlA17 ARG 25 HA -0.01 0.05 -0.06 -0.75 4.34 3.56 1imlA17 ARG 25 HB2 0.02 -0.00 -0.07 -0.04 1.90 1.80 1imlA17 ARG 25 HB3 0.02 0.04 -0.05 -0.04 1.80 1.77 1imlA17 ARG 25 HG2 0.07 0.02 0.06 -0.04 1.67 1.78 1imlA17 ARG 25 HG3 0.09 -0.07 0.24 -0.04 1.67 1.89 1imlA17 ARG 25 HD2 0.06 -0.01 0.07 -0.04 3.22 3.29 1imlA17 ARG 25 HD3 0.04 -0.03 0.04 -0.04 3.22 3.23 1imlA17 PRO 26 HA -0.00 0.11 0.41 -0.51 4.44 4.44 1imlA17 PRO 26 HB2 0.01 0.04 -0.04 -0.04 2.28 2.26 1imlA17 PRO 26 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1imlA17 PRO 26 HG2 0.04 -0.00 -0.00 -0.04 2.03 2.02 1imlA17 PRO 26 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1imlA17 PRO 26 HD2 0.12 -0.02 -0.04 -0.04 3.68 3.70 1imlA17 PRO 26 HD3 0.05 0.12 0.15 -0.04 3.65 3.93 1imlA17 CYS 27 H 0.08 0.09 -0.48 -0.55 8.50 7.64 1imlA17 CYS 27 HA 0.02 0.06 0.14 -0.75 4.58 4.05 1imlA17 CYS 27 HB2 0.17 0.11 0.10 -0.04 2.97 3.30 1imlA17 CYS 27 HB3 0.13 -0.04 -0.14 -0.04 2.97 2.87 1imlA17 LEU 28 H -0.08 0.41 -0.21 -0.55 8.37 7.95 1imlA17 LEU 28 HA -0.37 -0.04 0.40 -0.75 4.35 3.58 1imlA17 LEU 28 HB2 -0.35 -0.01 -0.03 -0.04 1.64 1.21 1imlA17 LEU 28 HB3 -0.30 0.14 0.10 -0.04 1.64 1.54 1imlA17 LEU 28 HG -0.82 -0.07 -0.15 -0.04 1.64 0.55 1imlA17 LEU 28 HD13 -1.46 -0.04 -0.15 -0.04 0.93 -0.75 1imlA17 LEU 28 HD23 -0.70 0.05 -0.22 -0.04 0.89 -0.02 1imlA17 LYS 29 H -0.20 0.41 0.40 -0.55 8.42 8.47 1imlA17 LYS 29 HA -0.11 0.06 0.81 -0.75 4.32 4.32 1imlA17 LYS 29 HB2 -0.07 -0.07 -0.24 -0.04 1.87 1.44 1imlA17 LYS 29 HB3 -0.08 0.13 -0.28 -0.04 1.79 1.52 1imlA17 LYS 29 HG2 -0.11 0.27 0.15 -0.04 1.46 1.73 1imlA17 LYS 29 HG3 -0.11 -0.11 -0.23 -0.04 1.46 0.97 1imlA17 LYS 29 HD2 -0.04 0.07 -0.08 -0.04 1.69 1.59 1imlA17 LYS 29 HD3 -0.04 -0.01 -0.00 -0.04 1.68 1.59 1imlA17 LYS 29 HE2 -0.06 -0.03 -0.11 -0.04 2.99 2.76 1imlA17 LYS 29 HE3 -0.04 -0.02 -0.12 -0.04 2.99 2.76 1imlA17 CYS 30 H -0.06 0.56 0.13 -0.55 8.50 8.59 1imlA17 CYS 30 HA -0.11 0.11 0.53 -0.75 4.58 4.36 1imlA17 CYS 30 HB2 0.05 0.19 0.20 -0.04 2.97 3.36 1imlA17 CYS 30 HB3 0.03 -0.33 0.29 -0.04 2.97 2.92 1imlA17 GLU 31 H -0.62 0.35 0.32 -0.55 8.60 8.11 1imlA17 GLU 31 HA -0.05 0.16 0.29 -0.75 4.29 3.94 1imlA17 GLU 31 HB2 -0.53 0.02 0.19 -0.04 2.09 1.73 1imlA17 GLU 31 HB3 -0.03 0.01 0.23 -0.04 1.99 2.17 1imlA17 GLU 31 HG2 -0.14 -0.01 -0.15 -0.04 2.34 2.00 1imlA17 GLU 31 HG3 -0.26 0.10 0.05 -0.04 2.34 2.18 1imlA17 LYS 32 H 0.13 -0.17 -0.47 -0.55 8.42 7.36 1imlA17 LYS 32 HA 0.12 0.29 0.85 -0.75 4.32 4.82 1imlA17 LYS 32 HB2 0.35 -0.14 -0.08 -0.04 1.87 1.96 1imlA17 LYS 32 HB3 0.12 0.00 -0.03 -0.04 1.79 1.83 1imlA17 LYS 32 HG2 0.08 0.15 -0.01 -0.04 1.46 1.64 1imlA17 LYS 32 HG3 -0.07 -0.01 -0.11 -0.04 1.46 1.23 1imlA17 LYS 32 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.60 1imlA17 LYS 32 HD3 0.04 0.01 0.00 -0.04 1.68 1.70 1imlA17 LYS 32 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1imlA17 LYS 32 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1imlA17 CYS 33 H 0.09 -0.19 0.13 -0.55 8.50 7.98 1imlA17 CYS 33 HA 0.04 0.30 0.97 -0.75 4.58 5.14 1imlA17 CYS 33 HB2 0.03 0.08 0.01 -0.04 2.97 3.06 1imlA17 CYS 33 HB3 0.05 0.02 -0.06 -0.04 2.97 2.93 1imlA17 GLY 34 H 0.03 -0.10 0.18 -0.55 8.43 8.00 1imlA17 GLY 34 HA2 -0.01 0.25 0.31 -0.51 4.01 4.05 1imlA17 GLY 34 HA3 0.00 0.12 0.47 -0.51 4.01 4.09 1imlA17 LYS 35 H 0.01 -0.04 0.15 -0.55 8.42 7.99 1imlA17 LYS 35 HA -0.00 0.20 0.93 -0.75 4.32 4.69 1imlA17 LYS 35 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.80 1imlA17 LYS 35 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1imlA17 LYS 35 HG2 0.00 0.01 0.09 -0.04 1.46 1.52 1imlA17 LYS 35 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1imlA17 LYS 35 HD2 0.01 0.06 -0.16 -0.04 1.69 1.56 1imlA17 LYS 35 HD3 0.00 0.06 0.02 -0.04 1.68 1.72 1imlA17 LYS 35 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 1imlA17 LYS 35 HE3 0.02 -0.07 0.00 -0.04 2.99 2.91 1imlA17 THR 36 H -0.01 0.15 0.11 -0.55 8.28 7.98 1imlA17 THR 36 HA -0.05 0.10 0.58 -0.75 4.39 4.26 1imlA17 THR 36 HB -0.02 -0.06 0.11 -0.04 4.32 4.31 1imlA17 THR 36 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.17 1imlA17 LEU 37 H -0.09 0.66 0.33 -0.55 8.37 8.72 1imlA17 LEU 37 HA -0.03 0.01 0.63 -0.75 4.35 4.20 1imlA17 LEU 37 HB2 -0.24 0.19 -0.08 -0.04 1.64 1.47 1imlA17 LEU 37 HB3 -0.11 0.06 -0.13 -0.04 1.64 1.41 1imlA17 LEU 37 HG -0.09 -0.01 -0.12 -0.04 1.64 1.38 1imlA17 LEU 37 HD13 -0.16 -0.07 -0.47 -0.04 0.93 0.18 1imlA17 LEU 37 HD23 0.03 -0.04 -0.26 -0.04 0.89 0.58 1imlA17 THR 38 H -0.01 0.08 0.13 -0.55 8.28 7.94 1imlA17 THR 38 HA -0.02 0.05 0.60 -0.75 4.39 4.26 1imlA17 THR 38 HB 0.02 0.20 0.08 -0.04 4.32 4.58 1imlA17 THR 38 HG23 0.01 -0.08 0.07 -0.04 1.22 1.18 1imlA17 SER 39 H -0.01 0.11 0.16 -0.55 8.46 8.17 1imlA17 SER 39 HA -0.07 0.09 0.29 -0.75 4.49 4.05 1imlA17 SER 39 HB2 0.01 -0.05 0.20 -0.04 3.95 4.07 1imlA17 SER 39 HB3 0.01 -0.08 0.23 -0.04 3.93 4.05 1imlA17 GLY 40 H 0.03 -0.04 -0.27 -0.55 8.43 7.61 1imlA17 GLY 40 HA2 0.06 0.25 0.71 -0.51 4.01 4.52 1imlA17 GLY 40 HA3 0.02 -0.01 0.31 -0.51 4.01 3.81 1imlA17 GLY 41 H -0.04 0.16 0.12 -0.55 8.43 8.13 1imlA17 GLY 41 HA2 -0.02 0.04 0.23 -0.51 4.01 3.75 1imlA17 GLY 41 HA3 0.01 0.05 -0.01 -0.51 4.01 3.54 1imlA17 HIS 42 H 0.03 0.19 -0.68 -0.55 8.41 7.40 1imlA17 HIS 42 HA -0.03 -0.14 0.88 -0.75 4.63 4.58 1imlA17 HIS 42 HB2 -0.10 0.05 0.09 -0.04 3.26 3.26 1imlA17 HIS 42 HB3 -0.10 0.06 -0.15 -0.04 3.20 2.97 1imlA17 HIS 42 HD2 -0.29 -0.13 -0.20 -0.04 6.97 6.30 1imlA17 HIS 42 HE1 -0.18 0.22 -0.04 -0.04 7.75 7.71 1imlA17 ALA 43 H 0.11 0.53 0.30 -0.55 8.40 8.79 1imlA17 ALA 43 HA -0.34 0.03 0.29 -0.75 4.34 3.56 1imlA17 ALA 43 HB3 -0.42 0.03 -0.07 -0.04 1.41 0.91 1imlA17 GLU 44 H 0.00 0.17 0.10 -0.55 8.60 8.32 1imlA17 GLU 44 HA 0.26 0.11 0.32 -0.75 4.29 4.22 1imlA17 GLU 44 HB2 0.43 0.06 -0.20 -0.04 2.09 2.34 1imlA17 GLU 44 HB3 0.20 -0.06 -0.16 -0.04 1.99 1.93 1imlA17 GLU 44 HG2 0.48 -0.01 -0.05 -0.04 2.34 2.72 1imlA17 GLU 44 HG3 0.17 -0.07 0.15 -0.04 2.34 2.55 1imlA17 HIS 45 H 0.59 0.79 0.22 -0.55 8.41 9.46 1imlA17 HIS 45 HA 0.03 0.10 0.65 -0.75 4.63 4.66 1imlA17 HIS 45 HB2 0.21 0.12 0.03 -0.04 3.26 3.59 1imlA17 HIS 45 HB3 -0.03 -0.12 0.16 -0.04 3.20 3.17 1imlA17 HIS 45 HD2 -0.97 0.00 -0.00 -0.04 6.97 5.95 1imlA17 HIS 45 HE1 -0.31 -0.05 -0.14 -0.04 7.75 7.20 1imlA17 GLU 46 H 0.17 0.13 0.05 -0.55 8.60 8.41 1imlA17 GLU 46 HA 0.09 0.05 0.35 -0.75 4.29 4.02 1imlA17 GLU 46 HB2 0.10 -0.04 0.20 -0.04 2.09 2.31 1imlA17 GLU 46 HB3 0.08 0.07 0.22 -0.04 1.99 2.32 1imlA17 GLU 46 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 1imlA17 GLU 46 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 1imlA17 GLY 47 H 0.16 0.25 0.35 -0.55 8.43 8.64 1imlA17 GLY 47 HA2 0.20 -0.02 0.26 -0.51 4.01 3.94 1imlA17 GLY 47 HA3 0.10 0.09 0.42 -0.51 4.01 4.12 1imlA17 LYS 48 H 0.28 0.29 -0.42 -0.55 8.42 8.02 1imlA17 LYS 48 HA 0.07 0.15 0.49 -0.75 4.32 4.27 1imlA17 LYS 48 HB2 -0.04 -0.04 -0.09 -0.04 1.87 1.66 1imlA17 LYS 48 HB3 0.04 0.16 0.01 -0.04 1.79 1.97 1imlA17 LYS 48 HG2 0.28 -0.19 -0.81 -0.04 1.46 0.71 1imlA17 LYS 48 HG3 0.42 -0.09 -0.14 -0.04 1.46 1.61 1imlA17 LYS 48 HD2 0.12 0.27 -0.30 -0.04 1.69 1.74 1imlA17 LYS 48 HD3 0.16 -0.06 -0.13 -0.04 1.68 1.60 1imlA17 LYS 48 HE2 0.11 -0.04 -0.03 -0.04 2.99 2.99 1imlA17 LYS 48 HE3 0.20 -0.07 -0.06 -0.04 2.99 3.02 1imlA17 PRO 49 HA 0.12 0.09 0.41 -0.51 4.44 4.55 1imlA17 PRO 49 HB2 -0.35 -0.00 -0.20 -0.04 2.28 1.69 1imlA17 PRO 49 HB3 -0.59 -0.01 -0.09 -0.04 2.02 1.29 1imlA17 PRO 49 HG2 -0.32 0.04 0.10 -0.04 2.03 1.80 1imlA17 PRO 49 HG3 -0.90 0.00 -0.07 -0.04 2.03 1.03 1imlA17 PRO 49 HD2 -0.07 0.21 0.14 -0.04 3.68 3.92 1imlA17 PRO 49 HD3 0.14 0.08 -0.06 -0.04 3.65 3.77 1imlA17 TYR 50 H 0.28 0.66 0.31 -0.55 8.29 8.99 1imlA17 TYR 50 HA 0.02 0.05 0.54 -0.75 4.56 4.41 1imlA17 TYR 50 HB2 0.22 0.12 -0.18 -0.04 3.06 3.18 1imlA17 TYR 50 HB3 0.07 -0.23 0.09 -0.04 2.98 2.88 1imlA17 TYR 50 HD2 0.13 -0.10 -0.18 -0.04 7.15 6.95 1imlA17 TYR 50 HE2 -0.09 0.12 -0.12 -0.04 6.85 6.73 1imlA17 CYS 51 H 0.22 0.03 0.12 -0.55 8.50 8.32 1imlA17 CYS 51 HA 0.11 0.13 0.27 -0.75 4.58 4.34 1imlA17 CYS 51 HB2 0.14 -0.19 0.01 -0.04 2.97 2.88 1imlA17 CYS 51 HB3 0.12 0.14 -0.32 -0.04 2.97 2.86 1imlA17 ASN 52 H 0.06 0.46 0.50 -0.55 8.53 9.01 1imlA17 ASN 52 HA -0.14 0.04 0.15 -0.75 4.76 4.06 1imlA17 ASN 52 HB2 -0.07 0.01 -0.40 -0.04 2.88 2.38 1imlA17 ASN 52 HB3 0.04 -0.00 0.05 -0.04 2.79 2.84 1imlA17 ASN 52 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 1imlA17 ASN 52 HD22 -0.10 -0.04 -0.00 -0.04 7.74 7.55 1imlA17 HIS 53 H 0.14 0.26 -0.01 -0.55 8.41 8.25 1imlA17 HIS 53 HA 0.10 -0.06 0.42 -0.75 4.63 4.32 1imlA17 HIS 53 HB2 0.02 -0.01 -0.16 -0.04 3.26 3.07 1imlA17 HIS 53 HB3 0.04 0.04 -0.10 -0.04 3.20 3.14 1imlA17 HIS 53 HD2 0.05 0.03 -0.00 -0.04 6.97 7.00 1imlA17 HIS 53 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 1imlA17 PRO 54 HA 0.27 0.15 0.28 -0.51 4.44 4.63 1imlA17 PRO 54 HB2 0.09 0.07 -0.19 -0.04 2.28 2.22 1imlA17 PRO 54 HB3 0.13 0.09 0.01 -0.04 2.02 2.21 1imlA17 PRO 54 HG2 0.07 0.05 -0.02 -0.04 2.03 2.08 1imlA17 PRO 54 HG3 0.07 0.08 0.03 -0.04 2.03 2.16 1imlA17 PRO 54 HD2 0.08 0.00 0.12 -0.04 3.68 3.85 1imlA17 PRO 54 HD3 0.08 0.18 0.35 -0.04 3.65 4.22 1imlA17 CYS 55 H 0.11 0.16 -0.19 -0.55 8.50 8.03 1imlA17 CYS 55 HA 0.07 0.12 0.12 -0.75 4.58 4.14 1imlA17 CYS 55 HB2 0.14 -0.04 0.11 -0.04 2.97 3.14 1imlA17 CYS 55 HB3 0.08 0.06 0.03 -0.04 2.97 3.10 1imlA17 TYR 56 H 0.16 0.32 -0.22 -0.55 8.29 8.00 1imlA17 TYR 56 HA 0.07 -0.02 0.19 -0.75 4.56 4.04 1imlA17 TYR 56 HB2 -0.01 0.06 -0.07 -0.04 3.06 2.99 1imlA17 TYR 56 HB3 -0.13 0.24 0.06 -0.04 2.98 3.11 1imlA17 TYR 56 HD2 -0.23 0.06 -0.34 -0.04 7.15 6.59 1imlA17 TYR 56 HE2 -0.34 0.01 -0.16 -0.04 6.85 6.32 1imlA17 SER 57 H -0.06 0.10 -0.27 -0.55 8.46 7.68 1imlA17 SER 57 HA 0.07 0.08 -0.11 -0.75 4.49 3.78 1imlA17 SER 57 HB2 -1.07 0.03 0.13 -0.04 3.95 2.99 1imlA17 SER 57 HB3 -0.08 0.01 0.19 -0.04 3.93 4.01 1imlA17 ALA 58 H 0.05 0.10 -0.58 -0.55 8.40 7.42 1imlA17 ALA 58 HA 0.04 0.11 0.78 -0.75 4.34 4.52 1imlA17 ALA 58 HB3 0.04 -0.07 -0.11 -0.04 1.41 1.23 1imlA17 MET 59 H 0.04 0.28 0.15 -0.55 8.47 8.39 1imlA17 MET 59 HA -0.13 0.12 0.86 -0.75 4.52 4.61 1imlA17 MET 59 HB2 -0.03 0.03 0.22 -0.04 2.15 2.33 1imlA17 MET 59 HB3 -0.39 -0.04 0.08 -0.04 2.03 1.65 1imlA17 MET 59 HG2 -0.05 -0.01 0.00 -0.04 2.63 2.53 1imlA17 MET 59 HG3 -0.06 -0.05 0.05 -0.04 2.56 2.46 1imlA17 MET 59 HE3 -0.06 0.00 0.03 -0.04 2.10 2.03 1imlA17 PHE 60 H 0.19 0.18 0.17 -0.55 8.34 8.34 1imlA17 PHE 60 HA -0.13 0.13 0.72 -0.75 4.62 4.58 1imlA17 PHE 60 HB2 -0.71 0.18 0.15 -0.04 3.15 2.73 1imlA17 PHE 60 HB3 -0.31 -0.14 0.17 -0.04 3.06 2.74 1imlA17 PHE 60 HD2 -0.21 0.05 0.08 -0.04 7.28 7.16 1imlA17 PHE 60 HE2 -0.16 -0.02 -0.03 -0.04 7.38 7.13 1imlA17 PHE 60 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.15 1imlA17 GLY 61 H 0.08 0.01 0.09 -0.55 8.43 8.06 1imlA17 GLY 61 HA2 0.17 -0.04 0.14 -0.51 4.01 3.77 1imlA17 GLY 61 HA3 0.08 0.27 0.78 -0.51 4.01 4.62 1imlA17 PRO 62 HA 0.06 0.08 0.45 -0.51 4.44 4.52 1imlA17 PRO 62 HB2 0.10 0.17 -0.15 -0.04 2.28 2.36 1imlA17 PRO 62 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1imlA17 PRO 62 HG2 0.18 -0.02 -0.07 -0.04 2.03 2.09 1imlA17 PRO 62 HG3 0.08 0.02 0.00 -0.04 2.03 2.09 1imlA17 PRO 62 HD2 0.23 0.10 0.12 -0.04 3.68 4.10 1imlA17 PRO 62 HD3 0.09 -0.05 0.18 -0.04 3.65 3.83 1imlA17 LYS 63 H 0.06 -0.03 0.17 -0.55 8.42 8.07 1imlA17 LYS 63 HA 0.07 0.23 0.83 -0.75 4.32 4.69 1imlA17 LYS 63 HB2 0.04 -0.03 0.12 -0.04 1.87 1.96 1imlA17 LYS 63 HB3 0.04 -0.01 0.02 -0.04 1.79 1.79 1imlA17 LYS 63 HG2 0.04 0.08 -0.08 -0.04 1.46 1.47 1imlA17 LYS 63 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 1imlA17 LYS 63 HD2 0.04 -0.05 0.10 -0.04 1.69 1.73 1imlA17 LYS 63 HD3 0.05 0.12 0.08 -0.04 1.68 1.89 1imlA17 LYS 63 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1imlA17 LYS 63 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1imlA17 GLY 64 H 0.06 -0.07 0.14 -0.55 8.43 8.01 1imlA17 GLY 64 HA2 0.08 0.09 0.79 -0.51 4.01 4.46 1imlA17 GLY 64 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 1imlA17 PHE 65 H 0.20 0.10 0.12 -0.55 8.34 8.21 1imlA17 PHE 65 HA 0.02 -0.00 0.27 -0.75 4.62 4.15 1imlA17 PHE 65 HB2 0.00 0.03 0.11 -0.04 3.15 3.25 1imlA17 PHE 65 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1imlA17 PHE 65 HD2 0.00 0.01 -0.01 -0.04 7.28 7.25 1imlA17 PHE 65 HE2 -0.05 0.00 -0.01 -0.04 7.38 7.29 1imlA17 PHE 65 HZ -0.06 -0.02 0.01 -0.04 7.32 7.21 1imlA17 GLY 66 H -0.29 0.04 0.15 -0.55 8.43 7.78 1imlA17 GLY 66 HA2 -0.27 -0.00 0.36 -0.51 4.01 3.59 1imlA17 GLY 66 HA3 -0.30 0.04 0.33 -0.51 4.01 3.58 1imlA17 ARG 67 H -0.09 0.16 0.06 -0.55 8.46 8.03 1imlA17 ARG 67 HA -0.02 0.19 0.84 -0.75 4.34 4.60 1imlA17 ARG 67 HB2 -0.02 -0.04 -0.02 -0.04 1.90 1.77 1imlA17 ARG 67 HB3 -0.02 -0.01 0.13 -0.04 1.80 1.86 1imlA17 ARG 67 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 1imlA17 ARG 67 HG3 -0.00 -0.00 -0.01 -0.04 1.67 1.62 1imlA17 ARG 67 HD2 -0.01 0.00 -0.04 -0.04 3.22 3.13 1imlA17 ARG 67 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1imlA17 GLY 68 H -0.02 0.32 0.04 -0.55 8.43 8.22 1imlA17 GLY 68 HA2 -0.02 0.11 0.72 -0.51 4.01 4.31 1imlA17 GLY 68 HA3 -0.02 0.04 0.24 -0.51 4.01 3.75 1imlA17 GLY 69 H -0.02 0.24 0.07 -0.55 8.43 8.18 1imlA17 GLY 69 HA2 -0.02 0.09 0.84 -0.51 4.01 4.41 1imlA17 GLY 69 HA3 -0.02 0.06 0.22 -0.51 4.01 3.77 1imlA17 ALA 70 H -0.02 0.08 -0.00 -0.55 8.40 7.91 1imlA17 ALA 70 HA -0.00 0.21 0.80 -0.75 4.34 4.59 1imlA17 ALA 70 HB3 0.02 -0.04 0.11 -0.04 1.41 1.46 1imlA17 GLU 71 H -0.05 0.04 0.11 -0.55 8.60 8.16 1imlA17 GLU 71 HA -0.22 -0.07 0.38 -0.75 4.29 3.63 1imlA17 GLU 71 HB2 -0.08 -0.05 -0.09 -0.04 2.09 1.83 1imlA17 GLU 71 HB3 -0.05 0.28 -0.29 -0.04 1.99 1.89 1imlA17 GLU 71 HG2 -0.06 0.05 -0.11 -0.04 2.34 2.18 1imlA17 GLU 71 HG3 -0.13 -0.11 -0.20 -0.04 2.34 1.87 1imlA17 SER 72 H -0.28 0.05 0.12 -0.55 8.46 7.81 1imlA17 SER 72 HA 0.00 0.13 0.49 -0.75 4.49 4.36 1imlA17 SER 72 HB2 0.04 0.25 -0.32 -0.04 3.95 3.87 1imlA17 SER 72 HB3 0.16 -0.05 -0.12 -0.04 3.93 3.88 1imlA17 HIS 73 H -0.27 0.09 0.06 -0.55 8.41 7.75 1imlA17 HIS 73 HA -0.03 -0.00 0.62 -0.75 4.63 4.46 1imlA17 HIS 73 HB2 -0.04 0.05 -0.12 -0.04 3.26 3.12 1imlA17 HIS 73 HB3 -0.02 0.17 -0.11 -0.04 3.20 3.20 1imlA17 HIS 73 HD2 -0.04 0.07 0.01 -0.04 6.97 6.97 1imlA17 HIS 73 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1imlA17 THR 74 H -0.05 0.02 0.06 -0.55 8.28 7.76 1imlA17 THR 74 HA -0.39 0.25 0.95 -0.75 4.39 4.45 1imlA17 THR 74 HB -0.86 0.10 0.03 -0.04 4.32 3.55 1imlA17 THR 74 HG23 -0.29 0.01 -0.04 -0.04 1.22 0.87 1imlA17 PHE 75 H 0.04 0.02 0.03 -0.55 8.34 7.88 1imlA17 PHE 75 HA 0.03 -0.00 0.30 -0.75 4.62 4.19 1imlA17 PHE 75 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 1imlA17 PHE 75 HB3 0.02 0.13 0.29 -0.04 3.06 3.46 1imlA17 PHE 75 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 1imlA17 PHE 75 HE2 0.00 0.00 -0.03 -0.04 7.38 7.32 1imlA17 PHE 75 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1imlA17 LYS 76 H 0.13 0.10 0.03 -0.55 8.42 8.14 1imlA17 LYS 76 HA 0.09 0.27 0.61 -0.75 4.32 4.53 1imlA17 LYS 76 HB2 0.10 -0.06 -0.12 -0.04 1.87 1.74 1imlA17 LYS 76 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 1imlA17 LYS 76 HG2 0.06 0.06 0.07 -0.04 1.46 1.60 1imlA17 LYS 76 HG3 0.05 0.01 0.02 -0.04 1.46 1.49 1imlA17 LYS 76 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 1imlA17 LYS 76 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 1imlA17 LYS 76 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1imlA17 LYS 76 HE3 0.03 0.00 0.02 -0.04 2.99 3.00