============================================================================= 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 21.487 5.469 -1.671 -99.200 -91.000 PHE 12 1.000 18.892 9.816 1.515 -99.200 -91.000 TRP 23 1.040 5.822 2.999 0.440 -99.200 -91.000 TRP6 23 1.020 4.815 0.898 0.100 -99.200 -91.000 HIS 24 0.900 12.604 1.464 -4.111 -99.200 -91.000 HIS 42 0.900 0.502 4.187 -1.053 -99.200 -91.000 HIS 45 0.900 -4.909 -6.351 3.971 -99.200 -91.000 TYR 50 0.840 -4.639 -3.159 -2.796 -99.200 -91.000 HIS 53 0.900 -12.272 4.627 1.666 -99.200 -91.000 TYR 56 0.840 -6.491 -0.305 3.019 -99.200 -91.000 PHE 60 1.000 -7.109 -6.006 1.946 -99.200 -91.000 PHE 65 1.000 -16.814 -8.162 4.794 -99.200 -91.000 HIS 73 0.900 -29.645 -22.718 22.077 -99.200 -91.000 PHE 75 1.000 -34.874 -27.182 18.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA48 PRO 1 HA -0.12 -0.02 0.24 -0.51 4.44 4.03 1imlA48 PRO 1 HB2 -0.11 -0.05 0.15 -0.04 2.28 2.24 1imlA48 PRO 1 HB3 -0.11 -0.03 0.11 -0.04 2.02 1.94 1imlA48 PRO 1 HG2 -0.09 0.05 0.03 -0.04 2.03 1.98 1imlA48 PRO 1 HG3 -0.15 0.00 0.04 -0.04 2.03 1.88 1imlA48 PRO 1 HD2 -0.03 -0.01 -0.00 -0.04 3.68 3.60 1imlA48 PRO 1 HD3 -0.06 0.02 0.04 -0.04 3.65 3.61 1imlA48 LYS 2 H -0.08 0.14 0.11 -0.55 8.42 8.04 1imlA48 LYS 2 HA -0.05 -0.20 0.51 -0.75 4.32 3.83 1imlA48 LYS 2 HB2 -0.03 0.24 0.18 -0.04 1.87 2.22 1imlA48 LYS 2 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.80 1imlA48 LYS 2 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.38 1imlA48 LYS 2 HG3 -0.08 -0.07 0.11 -0.04 1.46 1.38 1imlA48 LYS 2 HD2 -0.11 0.14 -0.53 -0.04 1.69 1.14 1imlA48 LYS 2 HD3 -0.08 0.01 -0.14 -0.04 1.68 1.43 1imlA48 LYS 2 HE2 -0.15 -0.08 -0.03 -0.04 2.99 2.69 1imlA48 LYS 2 HE3 -0.23 -0.01 -0.32 -0.04 2.99 2.40 1imlA48 CYS 3 H -0.05 0.32 0.23 -0.55 8.50 8.45 1imlA48 CYS 3 HA -0.32 0.35 0.41 -0.75 4.58 4.28 1imlA48 CYS 3 HB2 -0.18 0.03 0.02 -0.04 2.97 2.80 1imlA48 CYS 3 HB3 0.09 -0.28 0.20 -0.04 2.97 2.94 1imlA48 PRO 4 HA -0.23 0.13 0.52 -0.51 4.44 4.35 1imlA48 PRO 4 HB2 -0.56 0.03 -0.02 -0.04 2.28 1.68 1imlA48 PRO 4 HB3 -0.47 0.01 0.11 -0.04 2.02 1.62 1imlA48 PRO 4 HG2 -4.57 -0.02 0.01 -0.04 2.03 -2.59 1imlA48 PRO 4 HG3 -1.21 0.11 0.06 -0.04 2.03 0.94 1imlA48 PRO 4 HD2 -1.01 -0.12 0.21 -0.04 3.68 2.72 1imlA48 PRO 4 HD3 -0.92 0.59 0.31 -0.04 3.65 3.59 1imlA48 LYS 5 H 0.08 -0.07 -0.24 -0.55 8.42 7.63 1imlA48 LYS 5 HA 0.24 0.39 0.69 -0.75 4.32 4.88 1imlA48 LYS 5 HB2 0.56 -0.07 0.06 -0.04 1.87 2.37 1imlA48 LYS 5 HB3 0.25 -0.14 0.04 -0.04 1.79 1.90 1imlA48 LYS 5 HG2 0.18 0.14 0.07 -0.04 1.46 1.82 1imlA48 LYS 5 HG3 0.18 -0.03 -0.06 -0.04 1.46 1.50 1imlA48 LYS 5 HD2 0.07 0.15 -0.00 -0.04 1.69 1.86 1imlA48 LYS 5 HD3 0.12 -0.12 -0.12 -0.04 1.68 1.53 1imlA48 LYS 5 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1imlA48 LYS 5 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1imlA48 CYS 6 H 0.18 -0.07 0.06 -0.55 8.50 8.13 1imlA48 CYS 6 HA 0.08 0.25 0.66 -0.75 4.58 4.82 1imlA48 CYS 6 HB2 0.06 0.07 -0.01 -0.04 2.97 3.05 1imlA48 CYS 6 HB3 0.11 0.02 0.00 -0.04 2.97 3.06 1imlA48 ASP 7 H 0.08 -0.02 -0.12 -0.55 8.40 7.79 1imlA48 ASP 7 HA 0.03 0.18 0.27 -0.75 4.63 4.35 1imlA48 ASP 7 HB2 0.03 0.02 -0.37 -0.04 2.71 2.35 1imlA48 ASP 7 HB3 0.03 0.08 0.31 -0.04 2.70 3.07 1imlA48 LYS 8 H 0.16 -0.07 0.07 -0.55 8.42 8.03 1imlA48 LYS 8 HA 0.07 0.29 0.85 -0.75 4.32 4.77 1imlA48 LYS 8 HB2 0.07 -0.02 -0.05 -0.04 1.87 1.83 1imlA48 LYS 8 HB3 0.28 0.01 -0.05 -0.04 1.79 1.99 1imlA48 LYS 8 HG2 -0.06 0.01 0.03 -0.04 1.46 1.40 1imlA48 LYS 8 HG3 0.05 -0.10 0.16 -0.04 1.46 1.53 1imlA48 LYS 8 HD2 0.03 0.11 0.14 -0.04 1.69 1.93 1imlA48 LYS 8 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1imlA48 LYS 8 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1imlA48 LYS 8 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1imlA48 GLU 9 H 0.14 0.25 0.16 -0.55 8.60 8.60 1imlA48 GLU 9 HA 0.09 0.08 0.89 -0.75 4.29 4.59 1imlA48 GLU 9 HB2 0.20 0.02 -0.19 -0.04 2.09 2.08 1imlA48 GLU 9 HB3 0.11 0.03 -0.01 -0.04 1.99 2.08 1imlA48 GLU 9 HG2 0.06 0.06 -0.21 -0.04 2.34 2.20 1imlA48 GLU 9 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.34 1imlA48 VAL 10 H 0.08 0.25 -0.08 -0.55 8.24 7.94 1imlA48 VAL 10 HA 0.40 0.06 0.12 -0.75 4.13 3.95 1imlA48 VAL 10 HB -0.08 0.35 0.05 -0.04 2.12 2.40 1imlA48 VAL 10 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1imlA48 VAL 10 HG23 -0.74 -0.01 -0.36 -0.04 0.95 -0.20 1imlA48 TYR 11 H 0.38 0.20 0.09 -0.55 8.29 8.41 1imlA48 TYR 11 HA 0.34 0.23 0.57 -0.75 4.56 4.95 1imlA48 TYR 11 HB2 0.12 0.07 0.10 -0.04 3.06 3.31 1imlA48 TYR 11 HB3 0.10 -0.04 0.25 -0.04 2.98 3.24 1imlA48 TYR 11 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 1imlA48 TYR 11 HE2 -0.05 0.01 -0.03 -0.04 6.85 6.75 1imlA48 PHE 12 H 0.20 0.28 -0.57 -0.55 8.34 7.71 1imlA48 PHE 12 HA -0.02 0.08 0.32 -0.75 4.62 4.25 1imlA48 PHE 12 HB2 -0.04 0.13 0.30 -0.04 3.15 3.50 1imlA48 PHE 12 HB3 -0.03 0.03 0.03 -0.04 3.06 3.04 1imlA48 PHE 12 HD2 -0.19 -0.11 -0.16 -0.04 7.28 6.77 1imlA48 PHE 12 HE2 -0.19 0.02 -0.02 -0.04 7.38 7.15 1imlA48 PHE 12 HZ -0.13 0.01 -0.01 -0.04 7.32 7.15 1imlA48 ALA 13 H 0.24 0.43 0.33 -0.55 8.40 8.86 1imlA48 ALA 13 HA 0.12 0.12 0.16 -0.75 4.34 3.99 1imlA48 ALA 13 HB3 0.10 0.03 0.14 -0.04 1.41 1.65 1imlA48 GLU 14 H 0.18 0.05 -0.64 -0.55 8.60 7.64 1imlA48 GLU 14 HA 0.10 0.27 0.69 -0.75 4.29 4.60 1imlA48 GLU 14 HB2 0.21 -0.08 0.16 -0.04 2.09 2.34 1imlA48 GLU 14 HB3 0.12 -0.07 0.23 -0.04 1.99 2.23 1imlA48 GLU 14 HG2 0.13 -0.01 -0.07 -0.04 2.34 2.35 1imlA48 GLU 14 HG3 0.08 0.02 0.01 -0.04 2.34 2.41 1imlA48 ARG 15 H 0.10 0.44 -0.25 -0.55 8.46 8.20 1imlA48 ARG 15 HA 0.08 0.29 0.41 -0.75 4.34 4.36 1imlA48 ARG 15 HB2 0.02 -0.08 -0.08 -0.04 1.90 1.71 1imlA48 ARG 15 HB3 0.03 -0.09 0.05 -0.04 1.80 1.75 1imlA48 ARG 15 HG2 0.05 0.03 0.08 -0.04 1.67 1.79 1imlA48 ARG 15 HG3 0.02 -0.09 -0.25 -0.04 1.67 1.31 1imlA48 ARG 15 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1imlA48 ARG 15 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 1imlA48 VAL 16 H 0.12 0.40 0.13 -0.55 8.24 8.33 1imlA48 VAL 16 HA 0.06 0.06 0.52 -0.75 4.13 4.03 1imlA48 VAL 16 HB 0.00 0.22 0.10 -0.04 2.12 2.40 1imlA48 VAL 16 HG13 0.03 0.02 -0.28 -0.04 0.97 0.70 1imlA48 VAL 16 HG23 -0.02 -0.02 -0.23 -0.04 0.95 0.65 1imlA48 THR 17 H 0.08 0.19 0.09 -0.55 8.28 8.08 1imlA48 THR 17 HA 0.24 0.06 0.79 -0.75 4.39 4.73 1imlA48 THR 17 HB 0.05 0.03 0.04 -0.04 4.32 4.39 1imlA48 THR 17 HG23 0.04 -0.02 -0.10 -0.04 1.22 1.09 1imlA48 SER 18 H 0.30 0.27 -0.04 -0.55 8.46 8.45 1imlA48 SER 18 HA 0.07 0.05 0.52 -0.75 4.49 4.38 1imlA48 SER 18 HB2 0.11 0.20 -0.14 -0.04 3.95 4.07 1imlA48 SER 18 HB3 0.34 0.02 -0.16 -0.04 3.93 4.08 1imlA48 LEU 19 H 0.04 0.24 0.14 -0.55 8.37 8.24 1imlA48 LEU 19 HA 0.02 0.07 0.29 -0.75 4.35 3.97 1imlA48 LEU 19 HB2 0.21 0.25 -0.10 -0.04 1.64 1.96 1imlA48 LEU 19 HB3 0.04 0.04 0.20 -0.04 1.64 1.88 1imlA48 LEU 19 HG 0.09 -0.01 -0.01 -0.04 1.64 1.67 1imlA48 LEU 19 HD13 -0.03 0.02 0.09 -0.04 0.93 0.97 1imlA48 LEU 19 HD23 0.05 0.01 -0.25 -0.04 0.89 0.66 1imlA48 GLY 20 H 0.05 -0.01 -0.40 -0.55 8.43 7.53 1imlA48 GLY 20 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 1imlA48 GLY 20 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 1imlA48 LYS 21 H -0.01 0.29 -0.72 -0.55 8.42 7.43 1imlA48 LYS 21 HA -0.13 0.01 0.59 -0.75 4.32 4.04 1imlA48 LYS 21 HB2 -0.16 0.04 -0.08 -0.04 1.87 1.63 1imlA48 LYS 21 HB3 -0.36 0.06 0.11 -0.04 1.79 1.55 1imlA48 LYS 21 HG2 -0.18 -0.02 0.03 -0.04 1.46 1.25 1imlA48 LYS 21 HG3 -0.20 -0.03 0.08 -0.04 1.46 1.28 1imlA48 LYS 21 HD2 -0.10 -0.08 0.11 -0.04 1.69 1.57 1imlA48 LYS 21 HD3 -0.10 0.20 0.29 -0.04 1.68 2.02 1imlA48 LYS 21 HE2 -0.10 0.00 -0.01 -0.04 2.99 2.85 1imlA48 LYS 21 HE3 -0.08 -0.05 0.03 -0.04 2.99 2.85 1imlA48 ASP 22 H -0.14 0.04 0.05 -0.55 8.40 7.81 1imlA48 ASP 22 HA 0.11 -0.07 0.44 -0.75 4.63 4.36 1imlA48 ASP 22 HB2 -0.09 0.19 -0.01 -0.04 2.71 2.76 1imlA48 ASP 22 HB3 0.01 -0.08 0.05 -0.04 2.70 2.64 1imlA48 TRP 23 H 0.28 0.47 0.32 -0.55 7.97 8.50 1imlA48 TRP 23 HA -0.20 0.08 0.87 -0.75 4.62 4.63 1imlA48 TRP 23 HB2 -0.03 0.11 -0.08 -0.04 3.23 3.19 1imlA48 TRP 23 HB3 -0.05 -0.16 0.06 -0.04 3.23 3.04 1imlA48 TRP 23 HD1 0.02 0.01 -0.01 -0.04 7.22 7.20 1imlA48 TRP 23 HE1 0.04 0.16 0.04 -0.04 10.20 10.40 1imlA48 TRP 23 HE3 -0.02 -0.15 -0.02 -0.04 7.59 7.36 1imlA48 TRP 23 HZ2 0.06 -0.05 -0.16 -0.04 7.44 7.25 1imlA48 TRP 23 HZ3 0.01 0.22 -0.19 -0.04 7.13 7.13 1imlA48 TRP 23 HH2 0.05 -0.13 -0.24 -0.04 7.19 6.83 1imlA48 HIS 24 H 0.13 0.04 0.16 -0.55 8.41 8.19 1imlA48 HIS 24 HA 0.12 0.44 0.72 -0.75 4.63 5.16 1imlA48 HIS 24 HB2 0.11 -0.08 0.05 -0.04 3.26 3.29 1imlA48 HIS 24 HB3 0.08 0.04 0.06 -0.04 3.20 3.33 1imlA48 HIS 24 HD2 0.11 0.03 -0.14 -0.04 6.97 6.92 1imlA48 HIS 24 HE1 0.05 -0.13 -0.21 -0.04 7.75 7.43 1imlA48 ARG 25 H 0.18 0.37 0.24 -0.55 8.46 8.69 1imlA48 ARG 25 HA 0.05 0.09 0.11 -0.75 4.34 3.82 1imlA48 ARG 25 HB2 0.08 -0.03 0.14 -0.04 1.90 2.06 1imlA48 ARG 25 HB3 0.05 0.02 0.03 -0.04 1.80 1.86 1imlA48 ARG 25 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1imlA48 ARG 25 HG3 0.05 0.09 -0.09 -0.04 1.67 1.68 1imlA48 ARG 25 HD2 0.04 0.06 0.04 -0.04 3.22 3.32 1imlA48 ARG 25 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 1imlA48 PRO 26 HA 0.00 0.12 0.46 -0.51 4.44 4.51 1imlA48 PRO 26 HB2 0.02 0.04 -0.17 -0.04 2.28 2.13 1imlA48 PRO 26 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1imlA48 PRO 26 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 1imlA48 PRO 26 HG3 0.02 0.06 0.05 -0.04 2.03 2.12 1imlA48 PRO 26 HD2 0.12 -0.03 0.03 -0.04 3.68 3.75 1imlA48 PRO 26 HD3 0.06 0.10 0.19 -0.04 3.65 3.96 1imlA48 CYS 27 H 0.10 0.05 -0.62 -0.55 8.50 7.48 1imlA48 CYS 27 HA 0.04 0.10 0.36 -0.75 4.58 4.33 1imlA48 CYS 27 HB2 0.22 0.00 0.05 -0.04 2.97 3.19 1imlA48 CYS 27 HB3 0.18 0.01 -0.18 -0.04 2.97 2.94 1imlA48 LEU 28 H -0.07 0.35 -0.13 -0.55 8.37 7.97 1imlA48 LEU 28 HA -0.48 0.00 0.28 -0.75 4.35 3.40 1imlA48 LEU 28 HB2 -0.35 0.09 0.04 -0.04 1.64 1.38 1imlA48 LEU 28 HB3 -0.35 -0.00 0.06 -0.04 1.64 1.31 1imlA48 LEU 28 HG -1.46 -0.03 -0.23 -0.04 1.64 -0.12 1imlA48 LEU 28 HD13 -1.67 0.00 -0.17 -0.04 0.93 -0.95 1imlA48 LEU 28 HD23 -0.46 -0.01 -0.27 -0.04 0.89 0.10 1imlA48 LYS 29 H -0.29 0.27 0.32 -0.55 8.42 8.17 1imlA48 LYS 29 HA -0.19 0.02 0.75 -0.75 4.32 4.15 1imlA48 LYS 29 HB2 -0.11 0.23 -0.03 -0.04 1.87 1.92 1imlA48 LYS 29 HB3 -0.13 0.19 -0.25 -0.04 1.79 1.56 1imlA48 LYS 29 HG2 -0.10 -0.15 -0.72 -0.04 1.46 0.45 1imlA48 LYS 29 HG3 -0.08 0.09 -0.27 -0.04 1.46 1.15 1imlA48 LYS 29 HD2 -0.06 0.06 -0.13 -0.04 1.69 1.52 1imlA48 LYS 29 HD3 -0.07 -0.05 -0.30 -0.04 1.68 1.22 1imlA48 LYS 29 HE2 -0.05 -0.21 -0.03 -0.04 2.99 2.67 1imlA48 LYS 29 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.92 1imlA48 CYS 30 H -0.14 0.41 0.12 -0.55 8.50 8.34 1imlA48 CYS 30 HA -0.17 0.11 0.37 -0.75 4.58 4.14 1imlA48 CYS 30 HB2 -0.06 0.26 0.23 -0.04 2.97 3.36 1imlA48 CYS 30 HB3 -0.08 -0.32 0.13 -0.04 2.97 2.66 1imlA48 GLU 31 H -0.36 -0.09 0.21 -0.55 8.60 7.82 1imlA48 GLU 31 HA -0.18 0.16 0.52 -0.75 4.29 4.04 1imlA48 GLU 31 HB2 -0.52 0.17 -0.19 -0.04 2.09 1.52 1imlA48 GLU 31 HB3 -1.08 -0.02 -0.03 -0.04 1.99 0.82 1imlA48 GLU 31 HG2 0.01 -0.01 0.11 -0.04 2.34 2.40 1imlA48 GLU 31 HG3 -0.08 -0.01 0.14 -0.04 2.34 2.36 1imlA48 LYS 32 H -0.03 -0.30 0.19 -0.55 8.42 7.73 1imlA48 LYS 32 HA 0.09 0.34 0.87 -0.75 4.32 4.86 1imlA48 LYS 32 HB2 0.38 -0.14 -0.02 -0.04 1.87 2.05 1imlA48 LYS 32 HB3 0.13 -0.03 -0.03 -0.04 1.79 1.82 1imlA48 LYS 32 HG2 0.12 0.18 0.03 -0.04 1.46 1.75 1imlA48 LYS 32 HG3 0.07 0.03 0.06 -0.04 1.46 1.58 1imlA48 LYS 32 HD2 0.35 0.06 -0.17 -0.04 1.69 1.90 1imlA48 LYS 32 HD3 0.12 0.00 -0.03 -0.04 1.68 1.74 1imlA48 LYS 32 HE2 0.07 -0.01 0.14 -0.04 2.99 3.15 1imlA48 LYS 32 HE3 0.08 0.04 0.05 -0.04 2.99 3.11 1imlA48 CYS 33 H 0.02 -0.33 0.21 -0.55 8.50 7.86 1imlA48 CYS 33 HA 0.01 0.32 0.86 -0.75 4.58 5.02 1imlA48 CYS 33 HB2 0.01 0.09 0.09 -0.04 2.97 3.12 1imlA48 CYS 33 HB3 0.02 0.02 0.06 -0.04 2.97 3.04 1imlA48 GLY 34 H -0.03 -0.31 0.09 -0.55 8.43 7.63 1imlA48 GLY 34 HA2 -0.06 0.08 0.04 -0.51 4.01 3.56 1imlA48 GLY 34 HA3 -0.03 0.22 0.35 -0.51 4.01 4.04 1imlA48 LYS 35 H -0.05 0.02 0.16 -0.55 8.42 8.00 1imlA48 LYS 35 HA -0.05 0.12 0.21 -0.75 4.32 3.84 1imlA48 LYS 35 HB2 -0.03 -0.05 0.17 -0.04 1.87 1.92 1imlA48 LYS 35 HB3 -0.03 0.15 0.25 -0.04 1.79 2.12 1imlA48 LYS 35 HG2 -0.02 -0.24 -0.48 -0.04 1.46 0.67 1imlA48 LYS 35 HG3 -0.02 0.01 -0.13 -0.04 1.46 1.28 1imlA48 LYS 35 HD2 -0.02 0.24 -0.34 -0.04 1.69 1.54 1imlA48 LYS 35 HD3 -0.01 -0.04 -0.18 -0.04 1.68 1.41 1imlA48 LYS 35 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1imlA48 LYS 35 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1imlA48 THR 36 H -0.05 0.11 0.12 -0.55 8.28 7.91 1imlA48 THR 36 HA -0.12 0.17 0.37 -0.75 4.39 4.06 1imlA48 THR 36 HB -0.05 -0.02 0.04 -0.04 4.32 4.25 1imlA48 THR 36 HG23 -0.08 0.05 0.03 -0.04 1.22 1.18 1imlA48 LEU 37 H -0.15 0.44 0.22 -0.55 8.37 8.34 1imlA48 LEU 37 HA -0.07 0.16 0.86 -0.75 4.35 4.55 1imlA48 LEU 37 HB2 -0.29 0.08 -0.19 -0.04 1.64 1.20 1imlA48 LEU 37 HB3 -0.08 -0.18 0.01 -0.04 1.64 1.35 1imlA48 LEU 37 HG -0.19 0.04 -0.45 -0.04 1.64 1.00 1imlA48 LEU 37 HD13 -0.49 -0.03 -0.52 -0.04 0.93 -0.15 1imlA48 LEU 37 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 1imlA48 THR 38 H -0.03 0.08 0.12 -0.55 8.28 7.91 1imlA48 THR 38 HA -0.03 0.25 0.84 -0.75 4.39 4.70 1imlA48 THR 38 HB -0.00 -0.05 0.05 -0.04 4.32 4.28 1imlA48 THR 38 HG23 0.00 0.01 -0.15 -0.04 1.22 1.04 1imlA48 SER 39 H -0.01 0.21 0.13 -0.55 8.46 8.24 1imlA48 SER 39 HA 0.01 0.07 0.44 -0.75 4.49 4.26 1imlA48 SER 39 HB2 0.01 0.03 0.03 -0.04 3.95 3.98 1imlA48 SER 39 HB3 0.01 0.03 -0.08 -0.04 3.93 3.85 1imlA48 GLY 40 H 0.03 0.14 0.35 -0.55 8.43 8.39 1imlA48 GLY 40 HA2 0.16 -0.04 0.14 -0.51 4.01 3.77 1imlA48 GLY 40 HA3 0.04 0.37 0.61 -0.51 4.01 4.51 1imlA48 GLY 41 H 0.06 0.52 0.30 -0.55 8.43 8.76 1imlA48 GLY 41 HA2 -0.01 0.19 0.73 -0.51 4.01 4.41 1imlA48 GLY 41 HA3 0.02 -0.01 0.49 -0.51 4.01 4.00 1imlA48 HIS 42 H 0.18 -0.06 -0.41 -0.55 8.41 7.58 1imlA48 HIS 42 HA -0.03 -0.13 0.47 -0.75 4.63 4.19 1imlA48 HIS 42 HB2 -0.10 0.07 -0.26 -0.04 3.26 2.94 1imlA48 HIS 42 HB3 -0.11 -0.08 -0.25 -0.04 3.20 2.71 1imlA48 HIS 42 HD2 -0.19 -0.18 -0.20 -0.04 6.97 6.36 1imlA48 HIS 42 HE1 -1.16 0.05 -0.26 -0.04 7.75 6.34 1imlA48 ALA 43 H -0.03 0.78 0.25 -0.55 8.40 8.85 1imlA48 ALA 43 HA -0.35 0.07 0.44 -0.75 4.34 3.74 1imlA48 ALA 43 HB3 -0.35 0.02 -0.05 -0.04 1.41 0.98 1imlA48 GLU 44 H -0.16 0.23 0.11 -0.55 8.60 8.23 1imlA48 GLU 44 HA 0.09 0.19 0.82 -0.75 4.29 4.64 1imlA48 GLU 44 HB2 0.24 -0.22 -0.18 -0.04 2.09 1.89 1imlA48 GLU 44 HB3 0.40 0.04 -0.16 -0.04 1.99 2.23 1imlA48 GLU 44 HG2 0.21 0.08 -0.07 -0.04 2.34 2.52 1imlA48 GLU 44 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1imlA48 HIS 45 H 0.16 0.23 0.09 -0.55 8.41 8.34 1imlA48 HIS 45 HA -0.14 0.20 0.78 -0.75 4.63 4.70 1imlA48 HIS 45 HB2 -0.45 0.02 0.06 -0.04 3.26 2.85 1imlA48 HIS 45 HB3 -0.15 -0.01 0.12 -0.04 3.20 3.12 1imlA48 HIS 45 HD2 -0.22 0.00 -0.14 -0.04 6.97 6.56 1imlA48 HIS 45 HE1 -0.35 0.01 -0.00 -0.04 7.75 7.37 1imlA48 GLU 46 H 0.12 -0.07 -0.09 -0.55 8.60 8.02 1imlA48 GLU 46 HA -0.05 0.09 0.25 -0.75 4.29 3.83 1imlA48 GLU 46 HB2 -0.06 -0.07 -0.25 -0.04 2.09 1.68 1imlA48 GLU 46 HB3 0.01 0.01 0.19 -0.04 1.99 2.16 1imlA48 GLU 46 HG2 -0.08 -0.05 0.07 -0.04 2.34 2.23 1imlA48 GLU 46 HG3 -0.16 0.05 0.27 -0.04 2.34 2.47 1imlA48 GLY 47 H 0.13 0.14 -0.04 -0.55 8.43 8.12 1imlA48 GLY 47 HA2 0.13 -0.01 0.30 -0.51 4.01 3.93 1imlA48 GLY 47 HA3 0.10 0.27 0.37 -0.51 4.01 4.24 1imlA48 LYS 48 H 0.23 -0.17 -0.66 -0.55 8.42 7.26 1imlA48 LYS 48 HA 0.15 0.29 0.90 -0.75 4.32 4.90 1imlA48 LYS 48 HB2 0.20 0.07 0.03 -0.04 1.87 2.12 1imlA48 LYS 48 HB3 0.38 -0.09 0.13 -0.04 1.79 2.16 1imlA48 LYS 48 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.43 1imlA48 LYS 48 HG3 -0.01 0.12 0.07 -0.04 1.46 1.59 1imlA48 LYS 48 HD2 0.11 -0.03 0.01 -0.04 1.69 1.74 1imlA48 LYS 48 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1imlA48 LYS 48 HE2 0.12 0.07 -0.02 -0.04 2.99 3.12 1imlA48 LYS 48 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03 1imlA48 PRO 49 HA 0.17 0.06 0.51 -0.51 4.44 4.67 1imlA48 PRO 49 HB2 -0.39 -0.09 -0.33 -0.04 2.28 1.43 1imlA48 PRO 49 HB3 -0.37 -0.03 -0.16 -0.04 2.02 1.42 1imlA48 PRO 49 HG2 -0.33 0.19 0.19 -0.04 2.03 2.04 1imlA48 PRO 49 HG3 -0.74 -0.04 -0.03 -0.04 2.03 1.19 1imlA48 PRO 49 HD2 -0.03 0.18 0.24 -0.04 3.68 4.03 1imlA48 PRO 49 HD3 0.19 0.28 -0.12 -0.04 3.65 3.96 1imlA48 TYR 50 H 0.22 0.92 0.40 -0.55 8.29 9.28 1imlA48 TYR 50 HA 0.00 -0.08 0.59 -0.75 4.56 4.32 1imlA48 TYR 50 HB2 0.12 0.11 -0.17 -0.04 3.06 3.08 1imlA48 TYR 50 HB3 0.08 -0.17 -0.08 -0.04 2.98 2.77 1imlA48 TYR 50 HD2 0.08 -0.09 -0.26 -0.04 7.15 6.84 1imlA48 TYR 50 HE2 0.14 0.10 -0.10 -0.04 6.85 6.96 1imlA48 CYS 51 H 0.14 0.03 0.09 -0.55 8.50 8.21 1imlA48 CYS 51 HA 0.10 0.03 0.10 -0.75 4.58 4.05 1imlA48 CYS 51 HB2 0.10 -0.17 -0.10 -0.04 2.97 2.76 1imlA48 CYS 51 HB3 0.08 0.13 -0.05 -0.04 2.97 3.09 1imlA48 ASN 52 H 0.08 0.28 0.21 -0.55 8.53 8.56 1imlA48 ASN 52 HA 0.13 0.10 0.11 -0.75 4.76 4.34 1imlA48 ASN 52 HB2 0.08 0.30 0.34 -0.04 2.88 3.55 1imlA48 ASN 52 HB3 0.17 -0.02 0.18 -0.04 2.79 3.08 1imlA48 ASN 52 HD21 0.03 0.10 0.07 -0.04 7.03 7.19 1imlA48 ASN 52 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.69 1imlA48 HIS 53 H 0.16 0.24 0.10 -0.55 8.41 8.37 1imlA48 HIS 53 HA 0.07 -0.07 0.58 -0.75 4.63 4.46 1imlA48 HIS 53 HB2 0.03 0.01 -0.14 -0.04 3.26 3.12 1imlA48 HIS 53 HB3 0.02 0.04 -0.06 -0.04 3.20 3.17 1imlA48 HIS 53 HD2 0.06 -0.11 -0.34 -0.04 6.97 6.53 1imlA48 HIS 53 HE1 -0.04 -0.02 0.02 -0.04 7.75 7.67 1imlA48 PRO 54 HA 0.24 0.12 0.34 -0.51 4.44 4.63 1imlA48 PRO 54 HB2 0.05 0.07 -0.03 -0.04 2.28 2.34 1imlA48 PRO 54 HB3 0.10 0.07 0.08 -0.04 2.02 2.22 1imlA48 PRO 54 HG2 0.05 0.06 0.00 -0.04 2.03 2.09 1imlA48 PRO 54 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1imlA48 PRO 54 HD2 0.06 0.04 0.12 -0.04 3.68 3.86 1imlA48 PRO 54 HD3 0.07 0.16 0.36 -0.04 3.65 4.20 1imlA48 CYS 55 H 0.08 0.10 -0.21 -0.55 8.50 7.92 1imlA48 CYS 55 HA 0.06 0.13 0.23 -0.75 4.58 4.24 1imlA48 CYS 55 HB2 0.14 0.07 0.03 -0.04 2.97 3.16 1imlA48 CYS 55 HB3 0.20 -0.03 -0.08 -0.04 2.97 3.02 1imlA48 TYR 56 H 0.11 0.53 -0.11 -0.55 8.29 8.27 1imlA48 TYR 56 HA -0.16 -0.02 0.40 -0.75 4.56 4.03 1imlA48 TYR 56 HB2 0.01 0.06 -0.12 -0.04 3.06 2.97 1imlA48 TYR 56 HB3 -0.15 0.24 0.11 -0.04 2.98 3.14 1imlA48 TYR 56 HD2 -0.02 -0.06 -0.00 -0.04 7.15 7.03 1imlA48 TYR 56 HE2 0.01 -0.06 -0.07 -0.04 6.85 6.70 1imlA48 SER 57 H -0.34 0.08 -0.32 -0.55 8.46 7.34 1imlA48 SER 57 HA -0.37 0.31 0.20 -0.75 4.49 3.87 1imlA48 SER 57 HB2 -0.10 -0.09 0.00 -0.04 3.95 3.72 1imlA48 SER 57 HB3 -0.47 0.02 0.11 -0.04 3.93 3.55 1imlA48 ALA 58 H -0.13 0.16 -0.84 -0.55 8.40 7.03 1imlA48 ALA 58 HA -0.09 0.00 0.36 -0.75 4.34 3.86 1imlA48 ALA 58 HB3 -0.05 0.02 0.16 -0.04 1.41 1.50 1imlA48 MET 59 H -0.31 0.18 -0.13 -0.55 8.47 7.66 1imlA48 MET 59 HA -0.36 0.14 0.74 -0.75 4.52 4.28 1imlA48 MET 59 HB2 -0.57 -0.04 0.07 -0.04 2.15 1.56 1imlA48 MET 59 HB3 -1.97 0.02 -0.09 -0.04 2.03 -0.05 1imlA48 MET 59 HG2 -0.54 0.02 0.04 -0.04 2.63 2.10 1imlA48 MET 59 HG3 -0.29 -0.01 -0.00 -0.04 2.56 2.21 1imlA48 MET 59 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.01 1imlA48 PHE 60 H -0.45 0.38 -0.04 -0.55 8.34 7.67 1imlA48 PHE 60 HA -0.25 0.19 0.91 -0.75 4.62 4.72 1imlA48 PHE 60 HB2 -0.64 0.00 0.19 -0.04 3.15 2.66 1imlA48 PHE 60 HB3 -0.13 -0.00 0.08 -0.04 3.06 2.96 1imlA48 PHE 60 HD2 -0.14 0.05 -0.01 -0.04 7.28 7.15 1imlA48 PHE 60 HE2 -0.48 -0.01 -0.03 -0.04 7.38 6.81 1imlA48 PHE 60 HZ -0.42 -0.01 -0.04 -0.04 7.32 6.82 1imlA48 GLY 61 H -0.26 0.32 -0.06 -0.55 8.43 7.88 1imlA48 GLY 61 HA2 -0.26 0.11 0.94 -0.51 4.01 4.29 1imlA48 GLY 61 HA3 -0.21 0.11 0.33 -0.51 4.01 3.72 1imlA48 PRO 62 HA -0.09 0.13 0.38 -0.51 4.44 4.36 1imlA48 PRO 62 HB2 -0.02 0.02 -0.12 -0.04 2.28 2.12 1imlA48 PRO 62 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 1imlA48 PRO 62 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1imlA48 PRO 62 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1imlA48 PRO 62 HD2 -0.04 0.02 0.23 -0.04 3.68 3.85 1imlA48 PRO 62 HD3 -0.13 0.21 0.15 -0.04 3.65 3.84 1imlA48 LYS 63 H -0.08 0.02 -0.30 -0.55 8.42 7.51 1imlA48 LYS 63 HA -0.05 0.11 0.46 -0.75 4.32 4.09 1imlA48 LYS 63 HB2 -0.05 -0.01 -0.05 -0.04 1.87 1.72 1imlA48 LYS 63 HB3 -0.02 -0.00 -0.04 -0.04 1.79 1.68 1imlA48 LYS 63 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1imlA48 LYS 63 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1imlA48 LYS 63 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.62 1imlA48 LYS 63 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1imlA48 LYS 63 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 1imlA48 LYS 63 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1imlA48 GLY 64 H -0.17 0.02 -0.16 -0.55 8.43 7.57 1imlA48 GLY 64 HA2 -0.06 -0.07 0.35 -0.51 4.01 3.72 1imlA48 GLY 64 HA3 -0.29 0.08 0.32 -0.51 4.01 3.62 1imlA48 PHE 65 H 0.07 0.07 0.27 -0.55 8.34 8.20 1imlA48 PHE 65 HA -0.00 -0.11 0.44 -0.75 4.62 4.20 1imlA48 PHE 65 HB2 -0.00 -0.02 0.07 -0.04 3.15 3.15 1imlA48 PHE 65 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 1imlA48 PHE 65 HD2 -0.01 -0.09 -0.05 -0.04 7.28 7.09 1imlA48 PHE 65 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.30 1imlA48 PHE 65 HZ -0.05 0.02 0.04 -0.04 7.32 7.29 1imlA48 GLY 66 H 0.04 0.06 0.03 -0.55 8.43 8.00 1imlA48 GLY 66 HA2 0.03 0.10 0.41 -0.51 4.01 4.03 1imlA48 GLY 66 HA3 -0.04 0.17 0.39 -0.51 4.01 4.02 1imlA48 ARG 67 H 0.07 0.15 -0.04 -0.55 8.46 8.08 1imlA48 ARG 67 HA 0.02 0.18 0.71 -0.75 4.34 4.50 1imlA48 ARG 67 HB2 0.02 0.08 -0.06 -0.04 1.90 1.91 1imlA48 ARG 67 HB3 0.04 -0.12 0.13 -0.04 1.80 1.81 1imlA48 ARG 67 HG2 0.02 -0.03 -0.24 -0.04 1.67 1.38 1imlA48 ARG 67 HG3 0.02 0.03 0.01 -0.04 1.67 1.68 1imlA48 ARG 67 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 1imlA48 ARG 67 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 1imlA48 GLY 68 H 0.05 0.17 0.19 -0.55 8.43 8.29 1imlA48 GLY 68 HA2 0.03 0.14 0.60 -0.51 4.01 4.28 1imlA48 GLY 68 HA3 0.03 0.05 0.33 -0.51 4.01 3.90 1imlA48 GLY 69 H 0.02 0.11 0.15 -0.55 8.43 8.17 1imlA48 GLY 69 HA2 0.01 0.11 0.57 -0.51 4.01 4.19 1imlA48 GLY 69 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1imlA48 ALA 70 H 0.02 0.04 0.15 -0.55 8.40 8.06 1imlA48 ALA 70 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1imlA48 ALA 70 HB3 0.01 0.00 0.04 -0.04 1.41 1.43 1imlA48 GLU 71 H 0.01 0.20 0.08 -0.55 8.60 8.35 1imlA48 GLU 71 HA 0.02 -0.03 0.45 -0.75 4.29 3.98 1imlA48 GLU 71 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1imlA48 GLU 71 HB3 0.02 0.19 -0.17 -0.04 1.99 1.99 1imlA48 GLU 71 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1imlA48 GLU 71 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1imlA48 SER 72 H 0.03 0.10 0.10 -0.55 8.46 8.14 1imlA48 SER 72 HA 0.03 0.12 0.58 -0.75 4.49 4.47 1imlA48 SER 72 HB2 0.06 -0.13 0.21 -0.04 3.95 4.05 1imlA48 SER 72 HB3 0.05 0.03 0.02 -0.04 3.93 3.99 1imlA48 HIS 73 H 0.13 0.03 0.10 -0.55 8.41 8.12 1imlA48 HIS 73 HA 0.01 -0.01 0.35 -0.75 4.63 4.22 1imlA48 HIS 73 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 1imlA48 HIS 73 HB3 0.00 0.05 -0.08 -0.04 3.20 3.13 1imlA48 HIS 73 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1imlA48 HIS 73 HE1 -0.10 0.03 -0.05 -0.04 7.75 7.60 1imlA48 THR 74 H -0.58 -0.04 0.04 -0.55 8.28 7.16 1imlA48 THR 74 HA -0.11 0.18 0.68 -0.75 4.39 4.39 1imlA48 THR 74 HB -0.03 -0.01 0.02 -0.04 4.32 4.27 1imlA48 THR 74 HG23 -0.02 0.06 -0.04 -0.04 1.22 1.18 1imlA48 PHE 75 H -0.17 0.04 0.14 -0.55 8.34 7.80 1imlA48 PHE 75 HA -0.19 0.21 0.73 -0.75 4.62 4.62 1imlA48 PHE 75 HB2 -0.08 0.06 -0.08 -0.04 3.15 3.01 1imlA48 PHE 75 HB3 -0.07 -0.08 0.13 -0.04 3.06 3.00 1imlA48 PHE 75 HD2 -0.02 0.03 -0.01 -0.04 7.28 7.23 1imlA48 PHE 75 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1imlA48 PHE 75 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1imlA48 LYS 76 H 0.19 0.30 0.10 -0.55 8.42 8.44 1imlA48 LYS 76 HA 0.01 0.15 0.13 -0.75 4.32 3.86 1imlA48 LYS 76 HB2 -0.38 0.06 -0.14 -0.04 1.87 1.37 1imlA48 LYS 76 HB3 0.10 0.01 0.07 -0.04 1.79 1.93 1imlA48 LYS 76 HG2 -0.02 -0.00 0.11 -0.04 1.46 1.50 1imlA48 LYS 76 HG3 -0.12 0.03 0.06 -0.04 1.46 1.39 1imlA48 LYS 76 HD2 0.04 -0.01 0.04 -0.04 1.69 1.71 1imlA48 LYS 76 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1imlA48 LYS 76 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1imlA48 LYS 76 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96