============================================================================= 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 17.549 5.529 -6.535 -99.200 -91.000 PHE 12 1.000 18.929 11.047 -3.973 -99.200 -91.000 TRP 23 1.040 6.117 3.157 1.280 -99.200 -91.000 TRP6 23 1.020 5.008 1.083 1.391 -99.200 -91.000 HIS 24 0.900 12.044 0.863 -4.042 -99.200 -91.000 HIS 42 0.900 0.391 5.316 -0.156 -99.200 -91.000 HIS 45 0.900 -1.856 -6.380 0.330 -99.200 -91.000 TYR 50 0.840 -3.912 -2.996 -3.140 -99.200 -91.000 HIS 53 0.900 -11.801 5.018 1.323 -99.200 -91.000 TYR 56 0.840 -6.929 -0.154 3.075 -99.200 -91.000 PHE 60 1.000 -6.284 -6.040 1.753 -99.200 -91.000 PHE 65 1.000 -11.228 -18.429 7.854 -99.200 -91.000 HIS 73 0.900 2.447 -26.091 -6.257 -99.200 -91.000 PHE 75 1.000 9.165 -26.705 -4.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA13 PRO 1 HA -0.07 -0.07 0.26 -0.51 4.44 4.05 1imlA13 PRO 1 HB2 0.00 0.06 0.20 -0.04 2.28 2.50 1imlA13 PRO 1 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1imlA13 PRO 1 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1imlA13 PRO 1 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1imlA13 PRO 1 HD2 0.00 -0.02 -0.02 -0.04 3.68 3.60 1imlA13 PRO 1 HD3 -0.01 0.01 0.02 -0.04 3.65 3.63 1imlA13 LYS 2 H -0.12 0.20 0.18 -0.55 8.42 8.12 1imlA13 LYS 2 HA -0.09 -0.10 1.06 -0.75 4.32 4.45 1imlA13 LYS 2 HB2 -0.06 0.29 0.13 -0.04 1.87 2.19 1imlA13 LYS 2 HB3 -0.04 -0.04 -0.03 -0.04 1.79 1.64 1imlA13 LYS 2 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 1imlA13 LYS 2 HG3 -0.13 -0.00 -0.10 -0.04 1.46 1.19 1imlA13 LYS 2 HD2 -0.07 0.03 -0.13 -0.04 1.69 1.48 1imlA13 LYS 2 HD3 -0.04 0.02 -0.10 -0.04 1.68 1.52 1imlA13 LYS 2 HE2 -0.04 0.01 -0.05 -0.04 2.99 2.87 1imlA13 LYS 2 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1imlA13 CYS 3 H -0.12 0.35 0.15 -0.55 8.50 8.33 1imlA13 CYS 3 HA -0.38 0.34 0.41 -0.75 4.58 4.20 1imlA13 CYS 3 HB2 -0.53 0.05 -0.04 -0.04 2.97 2.42 1imlA13 CYS 3 HB3 0.04 -0.26 0.21 -0.04 2.97 2.92 1imlA13 PRO 4 HA -0.23 0.12 0.39 -0.51 4.44 4.20 1imlA13 PRO 4 HB2 -0.56 -0.02 -0.12 -0.04 2.28 1.54 1imlA13 PRO 4 HB3 -0.45 0.04 0.08 -0.04 2.02 1.66 1imlA13 PRO 4 HG2 -4.06 -0.01 -0.05 -0.04 2.03 -2.12 1imlA13 PRO 4 HG3 -1.15 0.08 0.08 -0.04 2.03 1.00 1imlA13 PRO 4 HD2 -1.23 -0.10 0.15 -0.04 3.68 2.46 1imlA13 PRO 4 HD3 -0.99 0.57 0.44 -0.04 3.65 3.63 1imlA13 LYS 5 H 0.02 -0.11 -0.58 -0.55 8.42 7.19 1imlA13 LYS 5 HA 0.24 0.17 0.61 -0.75 4.32 4.59 1imlA13 LYS 5 HB2 0.63 -0.07 0.02 -0.04 1.87 2.40 1imlA13 LYS 5 HB3 0.22 -0.15 0.07 -0.04 1.79 1.89 1imlA13 LYS 5 HG2 0.12 0.14 -0.17 -0.04 1.46 1.52 1imlA13 LYS 5 HG3 0.08 -0.02 -0.12 -0.04 1.46 1.36 1imlA13 LYS 5 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1imlA13 LYS 5 HD3 0.08 -0.07 -0.15 -0.04 1.68 1.49 1imlA13 LYS 5 HE2 -0.00 0.14 0.02 -0.04 2.99 3.11 1imlA13 LYS 5 HE3 -0.10 -0.00 0.07 -0.04 2.99 2.92 1imlA13 CYS 6 H 0.15 -0.07 0.03 -0.55 8.50 8.06 1imlA13 CYS 6 HA 0.06 0.27 0.49 -0.75 4.58 4.64 1imlA13 CYS 6 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1imlA13 CYS 6 HB3 0.08 0.03 -0.01 -0.04 2.97 3.03 1imlA13 ASP 7 H 0.04 0.11 -0.10 -0.55 8.40 7.90 1imlA13 ASP 7 HA -0.00 0.18 0.27 -0.75 4.63 4.32 1imlA13 ASP 7 HB2 0.02 0.03 -0.41 -0.04 2.71 2.31 1imlA13 ASP 7 HB3 0.02 0.04 0.30 -0.04 2.70 3.01 1imlA13 LYS 8 H 0.12 -0.06 0.07 -0.55 8.42 7.99 1imlA13 LYS 8 HA 0.05 0.28 0.87 -0.75 4.32 4.77 1imlA13 LYS 8 HB2 0.18 -0.07 -0.01 -0.04 1.87 1.92 1imlA13 LYS 8 HB3 0.19 0.08 0.08 -0.04 1.79 2.09 1imlA13 LYS 8 HG2 0.01 0.09 -0.05 -0.04 1.46 1.47 1imlA13 LYS 8 HG3 -0.06 -0.00 0.02 -0.04 1.46 1.38 1imlA13 LYS 8 HD2 0.03 0.01 0.11 -0.04 1.69 1.79 1imlA13 LYS 8 HD3 0.04 -0.03 0.20 -0.04 1.68 1.86 1imlA13 LYS 8 HE2 0.01 -0.02 0.04 -0.04 2.99 2.99 1imlA13 LYS 8 HE3 0.01 0.09 0.06 -0.04 2.99 3.10 1imlA13 GLU 9 H 0.09 0.23 0.20 -0.55 8.60 8.57 1imlA13 GLU 9 HA 0.01 0.08 1.04 -0.75 4.29 4.66 1imlA13 GLU 9 HB2 0.06 -0.01 -0.09 -0.04 2.09 2.02 1imlA13 GLU 9 HB3 0.02 0.12 0.06 -0.04 1.99 2.15 1imlA13 GLU 9 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.22 1imlA13 GLU 9 HG3 0.03 0.03 -0.03 -0.04 2.34 2.32 1imlA13 VAL 10 H -0.01 0.73 0.32 -0.55 8.24 8.73 1imlA13 VAL 10 HA 0.13 0.05 0.36 -0.75 4.13 3.92 1imlA13 VAL 10 HB -0.14 0.09 -0.23 -0.04 2.12 1.81 1imlA13 VAL 10 HG13 -0.10 0.03 -0.46 -0.04 0.97 0.39 1imlA13 VAL 10 HG23 -0.80 -0.03 -0.49 -0.04 0.95 -0.41 1imlA13 TYR 11 H -0.07 0.14 0.16 -0.55 8.29 7.97 1imlA13 TYR 11 HA -0.02 0.21 0.67 -0.75 4.56 4.67 1imlA13 TYR 11 HB2 -0.35 -0.03 0.11 -0.04 3.06 2.75 1imlA13 TYR 11 HB3 -0.09 0.08 0.01 -0.04 2.98 2.93 1imlA13 TYR 11 HD2 -0.35 -0.06 -0.15 -0.04 7.15 6.54 1imlA13 TYR 11 HE2 -0.14 0.03 -0.04 -0.04 6.85 6.65 1imlA13 PHE 12 H 0.02 0.20 0.16 -0.55 8.34 8.17 1imlA13 PHE 12 HA 0.08 0.11 0.05 -0.75 4.62 4.10 1imlA13 PHE 12 HB2 0.07 0.07 0.00 -0.04 3.15 3.25 1imlA13 PHE 12 HB3 0.07 0.06 0.11 -0.04 3.06 3.26 1imlA13 PHE 12 HD2 0.08 0.06 0.02 -0.04 7.28 7.41 1imlA13 PHE 12 HE2 0.02 0.05 0.03 -0.04 7.38 7.44 1imlA13 PHE 12 HZ -0.02 0.04 0.02 -0.04 7.32 7.32 1imlA13 ALA 13 H -0.49 0.10 -0.01 -0.55 8.40 7.46 1imlA13 ALA 13 HA 0.20 0.15 0.14 -0.75 4.34 4.08 1imlA13 ALA 13 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 1imlA13 GLU 14 H -0.27 0.32 -0.40 -0.55 8.60 7.70 1imlA13 GLU 14 HA -0.09 0.19 0.91 -0.75 4.29 4.55 1imlA13 GLU 14 HB2 -0.30 0.02 0.03 -0.04 2.09 1.80 1imlA13 GLU 14 HB3 -0.18 -0.14 0.23 -0.04 1.99 1.86 1imlA13 GLU 14 HG2 -0.40 -0.04 -0.33 -0.04 2.34 1.53 1imlA13 GLU 14 HG3 -2.05 -0.03 -0.03 -0.04 2.34 0.19 1imlA13 ARG 15 H 0.01 0.53 -0.16 -0.55 8.46 8.29 1imlA13 ARG 15 HA -0.00 0.23 0.32 -0.75 4.34 4.13 1imlA13 ARG 15 HB2 0.06 -0.09 -0.13 -0.04 1.90 1.71 1imlA13 ARG 15 HB3 0.08 -0.10 -0.06 -0.04 1.80 1.68 1imlA13 ARG 15 HG2 0.15 0.01 0.11 -0.04 1.67 1.89 1imlA13 ARG 15 HG3 0.08 -0.03 -0.08 -0.04 1.67 1.60 1imlA13 ARG 15 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.15 1imlA13 ARG 15 HD3 0.07 -0.08 -0.26 -0.04 3.22 2.92 1imlA13 VAL 16 H 0.07 0.40 0.14 -0.55 8.24 8.29 1imlA13 VAL 16 HA 0.04 0.06 0.45 -0.75 4.13 3.93 1imlA13 VAL 16 HB -0.07 -0.01 -0.01 -0.04 2.12 2.00 1imlA13 VAL 16 HG13 -0.04 0.04 -0.27 -0.04 0.97 0.66 1imlA13 VAL 16 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.58 1imlA13 THR 17 H 0.08 0.15 0.08 -0.55 8.28 8.04 1imlA13 THR 17 HA 0.25 0.15 0.82 -0.75 4.39 4.86 1imlA13 THR 17 HB 0.09 -0.01 0.02 -0.04 4.32 4.38 1imlA13 THR 17 HG23 0.07 0.02 -0.18 -0.04 1.22 1.09 1imlA13 SER 18 H 0.31 1.01 0.32 -0.55 8.46 9.56 1imlA13 SER 18 HA 0.18 -0.02 0.44 -0.75 4.49 4.33 1imlA13 SER 18 HB2 0.28 0.21 -0.11 -0.04 3.95 4.29 1imlA13 SER 18 HB3 0.40 0.02 -0.17 -0.04 3.93 4.15 1imlA13 LEU 19 H 0.11 0.18 0.12 -0.55 8.37 8.24 1imlA13 LEU 19 HA 0.07 0.05 0.28 -0.75 4.35 4.00 1imlA13 LEU 19 HB2 0.39 0.14 -0.50 -0.04 1.64 1.62 1imlA13 LEU 19 HB3 0.12 0.04 0.16 -0.04 1.64 1.93 1imlA13 LEU 19 HG 0.18 0.06 -0.07 -0.04 1.64 1.77 1imlA13 LEU 19 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 1imlA13 LEU 19 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.77 1imlA13 GLY 20 H 0.08 0.03 -0.31 -0.55 8.43 7.68 1imlA13 GLY 20 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 1imlA13 GLY 20 HA3 0.01 0.16 0.48 -0.51 4.01 4.15 1imlA13 LYS 21 H 0.02 0.37 -0.51 -0.55 8.42 7.74 1imlA13 LYS 21 HA -0.06 0.14 0.62 -0.75 4.32 4.27 1imlA13 LYS 21 HB2 -0.22 0.06 0.08 -0.04 1.87 1.75 1imlA13 LYS 21 HB3 -0.30 0.09 0.24 -0.04 1.79 1.78 1imlA13 LYS 21 HG2 -0.09 0.04 -0.01 -0.04 1.46 1.36 1imlA13 LYS 21 HG3 -0.15 0.01 0.09 -0.04 1.46 1.37 1imlA13 LYS 21 HD2 -0.09 -0.02 0.12 -0.04 1.69 1.67 1imlA13 LYS 21 HD3 -0.11 -0.18 0.20 -0.04 1.68 1.55 1imlA13 LYS 21 HE2 -0.04 0.27 0.24 -0.04 2.99 3.42 1imlA13 LYS 21 HE3 -0.04 -0.03 0.09 -0.04 2.99 2.97 1imlA13 ASP 22 H -0.16 0.09 0.10 -0.55 8.40 7.88 1imlA13 ASP 22 HA 0.13 0.11 0.90 -0.75 4.63 5.02 1imlA13 ASP 22 HB2 -0.07 0.01 -0.26 -0.04 2.71 2.35 1imlA13 ASP 22 HB3 0.03 -0.02 -0.11 -0.04 2.70 2.56 1imlA13 TRP 23 H 0.25 0.51 0.21 -0.55 7.97 8.39 1imlA13 TRP 23 HA -0.26 0.03 0.81 -0.75 4.62 4.44 1imlA13 TRP 23 HB2 -0.11 0.14 -0.15 -0.04 3.23 3.08 1imlA13 TRP 23 HB3 -0.12 -0.15 0.03 -0.04 3.23 2.95 1imlA13 TRP 23 HD1 -0.02 0.16 -0.09 -0.04 7.22 7.22 1imlA13 TRP 23 HE1 0.04 0.09 -0.14 -0.04 10.20 10.15 1imlA13 TRP 23 HE3 -0.06 -0.13 -0.06 -0.04 7.59 7.30 1imlA13 TRP 23 HZ2 0.02 -0.00 -0.20 -0.04 7.44 7.22 1imlA13 TRP 23 HZ3 -0.04 0.03 -0.27 -0.04 7.13 6.81 1imlA13 TRP 23 HH2 -0.00 0.03 -0.16 -0.04 7.19 7.02 1imlA13 HIS 24 H 0.03 0.02 0.12 -0.55 8.41 8.04 1imlA13 HIS 24 HA -0.05 0.39 0.63 -0.75 4.63 4.85 1imlA13 HIS 24 HB2 0.00 -0.07 -0.01 -0.04 3.26 3.14 1imlA13 HIS 24 HB3 -0.07 0.04 0.06 -0.04 3.20 3.19 1imlA13 HIS 24 HD2 -0.18 0.07 -0.17 -0.04 6.97 6.64 1imlA13 HIS 24 HE1 -0.02 -0.14 -0.17 -0.04 7.75 7.38 1imlA13 ARG 25 H 0.02 0.35 0.31 -0.55 8.46 8.60 1imlA13 ARG 25 HA -0.04 0.10 0.26 -0.75 4.34 3.91 1imlA13 ARG 25 HB2 -0.03 -0.01 0.18 -0.04 1.90 2.00 1imlA13 ARG 25 HB3 -0.03 0.01 0.05 -0.04 1.80 1.79 1imlA13 ARG 25 HG2 -0.03 -0.03 -0.05 -0.04 1.67 1.53 1imlA13 ARG 25 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.54 1imlA13 ARG 25 HD2 -0.00 0.11 -0.15 -0.04 3.22 3.13 1imlA13 ARG 25 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1imlA13 PRO 26 HA -0.04 0.11 0.42 -0.51 4.44 4.42 1imlA13 PRO 26 HB2 -0.03 0.03 -0.14 -0.04 2.28 2.09 1imlA13 PRO 26 HB3 -0.03 0.06 0.07 -0.04 2.02 2.07 1imlA13 PRO 26 HG2 -0.07 0.02 0.02 -0.04 2.03 1.95 1imlA13 PRO 26 HG3 -0.04 0.07 0.06 -0.04 2.03 2.08 1imlA13 PRO 26 HD2 0.00 -0.05 0.12 -0.04 3.68 3.72 1imlA13 PRO 26 HD3 -0.04 0.13 0.22 -0.04 3.65 3.92 1imlA13 CYS 27 H 0.02 -0.02 -1.02 -0.55 8.50 6.93 1imlA13 CYS 27 HA -0.01 0.15 0.40 -0.75 4.58 4.36 1imlA13 CYS 27 HB2 0.14 -0.02 -0.02 -0.04 2.97 3.03 1imlA13 CYS 27 HB3 0.10 -0.01 -0.18 -0.04 2.97 2.85 1imlA13 LEU 28 H -0.11 0.44 -0.02 -0.55 8.37 8.13 1imlA13 LEU 28 HA -0.42 -0.00 0.57 -0.75 4.35 3.74 1imlA13 LEU 28 HB2 -0.39 0.06 0.11 -0.04 1.64 1.39 1imlA13 LEU 28 HB3 -0.36 0.05 0.20 -0.04 1.64 1.49 1imlA13 LEU 28 HG -1.02 -0.04 -0.02 -0.04 1.64 0.53 1imlA13 LEU 28 HD13 -1.35 -0.01 -0.11 -0.04 0.93 -0.58 1imlA13 LEU 28 HD23 -0.80 -0.01 -0.12 -0.04 0.89 -0.09 1imlA13 LYS 29 H -0.23 0.44 0.29 -0.55 8.42 8.36 1imlA13 LYS 29 HA -0.13 0.02 0.61 -0.75 4.32 4.07 1imlA13 LYS 29 HB2 -0.11 0.16 -0.26 -0.04 1.87 1.62 1imlA13 LYS 29 HB3 -0.08 -0.05 -0.37 -0.04 1.79 1.25 1imlA13 LYS 29 HG2 -0.10 -0.01 -0.10 -0.04 1.46 1.20 1imlA13 LYS 29 HG3 -0.09 0.01 -0.91 -0.04 1.46 0.43 1imlA13 LYS 29 HD2 -0.05 -0.09 -0.20 -0.04 1.69 1.31 1imlA13 LYS 29 HD3 -0.05 -0.04 -0.10 -0.04 1.68 1.44 1imlA13 LYS 29 HE2 -0.06 0.21 -0.09 -0.04 2.99 3.02 1imlA13 LYS 29 HE3 -0.04 -0.07 -0.11 -0.04 2.99 2.73 1imlA13 CYS 30 H -0.05 0.50 0.08 -0.55 8.50 8.47 1imlA13 CYS 30 HA -0.03 0.08 0.45 -0.75 4.58 4.32 1imlA13 CYS 30 HB2 0.03 0.24 0.21 -0.04 2.97 3.42 1imlA13 CYS 30 HB3 0.03 -0.30 0.24 -0.04 2.97 2.90 1imlA13 GLU 31 H -0.25 0.25 0.31 -0.55 8.60 8.36 1imlA13 GLU 31 HA -0.02 0.18 0.52 -0.75 4.29 4.21 1imlA13 GLU 31 HB2 -0.02 0.02 0.18 -0.04 2.09 2.22 1imlA13 GLU 31 HB3 -0.14 0.09 0.07 -0.04 1.99 1.97 1imlA13 GLU 31 HG2 -0.97 0.05 0.14 -0.04 2.34 1.52 1imlA13 GLU 31 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 1imlA13 LYS 32 H 0.14 -0.22 -0.53 -0.55 8.42 7.26 1imlA13 LYS 32 HA 0.13 0.31 0.81 -0.75 4.32 4.81 1imlA13 LYS 32 HB2 0.29 -0.04 -0.00 -0.04 1.87 2.08 1imlA13 LYS 32 HB3 0.13 -0.13 0.12 -0.04 1.79 1.87 1imlA13 LYS 32 HG2 0.09 0.12 0.06 -0.04 1.46 1.69 1imlA13 LYS 32 HG3 0.06 0.03 -0.00 -0.04 1.46 1.51 1imlA13 LYS 32 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 1imlA13 LYS 32 HD3 0.06 -0.11 -0.07 -0.04 1.68 1.53 1imlA13 LYS 32 HE2 0.06 0.05 0.00 -0.04 2.99 3.06 1imlA13 LYS 32 HE3 0.04 0.04 -0.01 -0.04 2.99 3.01 1imlA13 CYS 33 H 0.08 -0.11 0.08 -0.55 8.50 8.00 1imlA13 CYS 33 HA 0.04 0.31 0.53 -0.75 4.58 4.70 1imlA13 CYS 33 HB2 0.03 0.09 0.01 -0.04 2.97 3.06 1imlA13 CYS 33 HB3 0.05 -0.01 -0.10 -0.04 2.97 2.86 1imlA13 GLY 34 H 0.03 0.03 0.03 -0.55 8.43 7.96 1imlA13 GLY 34 HA2 -0.01 0.28 0.27 -0.51 4.01 4.03 1imlA13 GLY 34 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 1imlA13 LYS 35 H 0.01 -0.09 0.05 -0.55 8.42 7.84 1imlA13 LYS 35 HA -0.01 0.19 0.84 -0.75 4.32 4.59 1imlA13 LYS 35 HB2 0.01 -0.18 0.07 -0.04 1.87 1.73 1imlA13 LYS 35 HB3 -0.00 0.13 -0.14 -0.04 1.79 1.74 1imlA13 LYS 35 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1imlA13 LYS 35 HG3 0.00 0.06 -0.00 -0.04 1.46 1.48 1imlA13 LYS 35 HD2 0.00 0.16 -0.26 -0.04 1.69 1.55 1imlA13 LYS 35 HD3 0.01 -0.14 -0.39 -0.04 1.68 1.12 1imlA13 LYS 35 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.85 1imlA13 LYS 35 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1imlA13 THR 36 H -0.03 0.18 0.12 -0.55 8.28 8.00 1imlA13 THR 36 HA -0.07 0.09 0.47 -0.75 4.39 4.12 1imlA13 THR 36 HB -0.04 -0.05 0.09 -0.04 4.32 4.28 1imlA13 THR 36 HG23 -0.06 0.06 -0.01 -0.04 1.22 1.17 1imlA13 LEU 37 H -0.13 0.53 0.30 -0.55 8.37 8.52 1imlA13 LEU 37 HA -0.07 0.06 0.56 -0.75 4.35 4.15 1imlA13 LEU 37 HB2 -0.34 0.20 -0.04 -0.04 1.64 1.42 1imlA13 LEU 37 HB3 -0.22 -0.12 0.01 -0.04 1.64 1.27 1imlA13 LEU 37 HG -0.12 0.06 -0.12 -0.04 1.64 1.42 1imlA13 LEU 37 HD13 -0.18 0.01 -0.31 -0.04 0.93 0.41 1imlA13 LEU 37 HD23 -0.00 0.00 -0.25 -0.04 0.89 0.60 1imlA13 THR 38 H -0.04 0.02 0.11 -0.55 8.28 7.83 1imlA13 THR 38 HA -0.05 0.25 0.74 -0.75 4.39 4.57 1imlA13 THR 38 HB -0.00 -0.05 -0.02 -0.04 4.32 4.21 1imlA13 THR 38 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.17 1imlA13 SER 39 H -0.01 0.19 0.09 -0.55 8.46 8.18 1imlA13 SER 39 HA 0.01 0.11 0.61 -0.75 4.49 4.47 1imlA13 SER 39 HB2 0.00 0.00 0.20 -0.04 3.95 4.12 1imlA13 SER 39 HB3 0.01 0.03 0.25 -0.04 3.93 4.18 1imlA13 GLY 40 H 0.11 0.42 0.36 -0.55 8.43 8.77 1imlA13 GLY 40 HA2 0.03 -0.00 0.23 -0.51 4.01 3.75 1imlA13 GLY 40 HA3 0.02 0.16 0.43 -0.51 4.01 4.11 1imlA13 GLY 41 H 0.12 0.09 0.17 -0.55 8.43 8.27 1imlA13 GLY 41 HA2 0.00 0.23 0.81 -0.51 4.01 4.55 1imlA13 GLY 41 HA3 0.02 0.00 0.28 -0.51 4.01 3.80 1imlA13 HIS 42 H 0.15 -0.07 0.21 -0.55 8.41 8.16 1imlA13 HIS 42 HA -0.06 -0.08 0.84 -0.75 4.63 4.58 1imlA13 HIS 42 HB2 -0.13 0.18 0.21 -0.04 3.26 3.48 1imlA13 HIS 42 HB3 -0.12 -0.10 0.01 -0.04 3.20 2.95 1imlA13 HIS 42 HD2 -0.13 -0.19 0.18 -0.04 6.97 6.79 1imlA13 HIS 42 HE1 -0.76 0.01 -0.15 -0.04 7.75 6.81 1imlA13 ALA 43 H 0.05 0.57 0.31 -0.55 8.40 8.78 1imlA13 ALA 43 HA -0.40 0.17 0.64 -0.75 4.34 4.00 1imlA13 ALA 43 HB3 -0.40 0.01 -0.10 -0.04 1.41 0.87 1imlA13 GLU 44 H -0.07 0.27 0.13 -0.55 8.60 8.39 1imlA13 GLU 44 HA 0.13 0.15 0.34 -0.75 4.29 4.17 1imlA13 GLU 44 HB2 0.07 0.07 -0.29 -0.04 2.09 1.90 1imlA13 GLU 44 HB3 -0.13 0.07 0.07 -0.04 1.99 1.96 1imlA13 GLU 44 HG2 -0.00 -0.01 -0.29 -0.04 2.34 1.99 1imlA13 GLU 44 HG3 0.03 -0.12 -0.21 -0.04 2.34 2.00 1imlA13 HIS 45 H -0.01 0.56 0.12 -0.55 8.41 8.53 1imlA13 HIS 45 HA -0.07 0.18 0.83 -0.75 4.63 4.83 1imlA13 HIS 45 HB2 0.01 -0.09 0.17 -0.04 3.26 3.30 1imlA13 HIS 45 HB3 -1.03 0.03 0.07 -0.04 3.20 2.22 1imlA13 HIS 45 HD2 0.15 0.06 -0.33 -0.04 6.97 6.80 1imlA13 HIS 45 HE1 0.42 -0.00 -0.09 -0.04 7.75 8.03 1imlA13 GLU 46 H 0.33 0.16 0.09 -0.55 8.60 8.63 1imlA13 GLU 46 HA 0.17 0.03 0.26 -0.75 4.29 3.99 1imlA13 GLU 46 HB2 0.23 -0.01 0.21 -0.04 2.09 2.48 1imlA13 GLU 46 HB3 0.16 0.07 0.13 -0.04 1.99 2.32 1imlA13 GLU 46 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 1imlA13 GLU 46 HG3 0.10 0.00 0.03 -0.04 2.34 2.43 1imlA13 GLY 47 H 0.18 0.16 0.33 -0.55 8.43 8.56 1imlA13 GLY 47 HA2 0.20 0.05 0.34 -0.51 4.01 4.09 1imlA13 GLY 47 HA3 0.11 0.15 0.62 -0.51 4.01 4.37 1imlA13 LYS 48 H -0.09 0.33 -0.19 -0.55 8.42 7.92 1imlA13 LYS 48 HA -0.21 0.15 0.53 -0.75 4.32 4.05 1imlA13 LYS 48 HB2 -1.51 -0.15 -0.08 -0.04 1.87 0.08 1imlA13 LYS 48 HB3 -0.53 0.03 -0.07 -0.04 1.79 1.18 1imlA13 LYS 48 HG2 -0.02 0.09 -0.81 -0.04 1.46 0.68 1imlA13 LYS 48 HG3 0.16 -0.07 -0.14 -0.04 1.46 1.37 1imlA13 LYS 48 HD2 -0.13 -0.05 0.17 -0.04 1.69 1.64 1imlA13 LYS 48 HD3 0.00 0.24 0.15 -0.04 1.68 2.03 1imlA13 LYS 48 HE2 0.08 -0.06 -0.01 -0.04 2.99 2.96 1imlA13 LYS 48 HE3 -0.04 -0.03 0.03 -0.04 2.99 2.90 1imlA13 PRO 49 HA -0.07 0.19 0.73 -0.51 4.44 4.78 1imlA13 PRO 49 HB2 -0.27 -0.11 -0.04 -0.04 2.28 1.82 1imlA13 PRO 49 HB3 -0.42 0.08 0.14 -0.04 2.02 1.79 1imlA13 PRO 49 HG2 -0.29 0.07 0.27 -0.04 2.03 2.04 1imlA13 PRO 49 HG3 -0.56 -0.03 0.01 -0.04 2.03 1.40 1imlA13 PRO 49 HD2 -0.20 0.22 0.19 -0.04 3.68 3.84 1imlA13 PRO 49 HD3 -0.08 0.05 0.01 -0.04 3.65 3.59 1imlA13 TYR 50 H 0.16 0.44 0.07 -0.55 8.29 8.40 1imlA13 TYR 50 HA -0.02 0.06 0.41 -0.75 4.56 4.25 1imlA13 TYR 50 HB2 0.08 0.09 -0.25 -0.04 3.06 2.93 1imlA13 TYR 50 HB3 0.04 -0.23 0.08 -0.04 2.98 2.84 1imlA13 TYR 50 HD2 0.01 -0.18 -0.22 -0.04 7.15 6.72 1imlA13 TYR 50 HE2 -0.03 0.07 -0.10 -0.04 6.85 6.74 1imlA13 CYS 51 H 0.18 0.04 0.11 -0.55 8.50 8.29 1imlA13 CYS 51 HA 0.08 0.13 0.42 -0.75 4.58 4.44 1imlA13 CYS 51 HB2 0.10 -0.22 -0.00 -0.04 2.97 2.80 1imlA13 CYS 51 HB3 0.08 0.19 -0.14 -0.04 2.97 3.06 1imlA13 ASN 52 H 0.04 0.48 0.48 -0.55 8.53 8.98 1imlA13 ASN 52 HA -0.17 0.04 0.03 -0.75 4.76 3.92 1imlA13 ASN 52 HB2 -0.08 0.06 -0.35 -0.04 2.88 2.47 1imlA13 ASN 52 HB3 0.03 0.06 0.12 -0.04 2.79 2.96 1imlA13 ASN 52 HD21 -0.09 0.01 -0.11 -0.04 7.03 6.80 1imlA13 ASN 52 HD22 -0.08 -0.04 -0.02 -0.04 7.74 7.56 1imlA13 HIS 53 H 0.11 0.22 -0.07 -0.55 8.41 8.13 1imlA13 HIS 53 HA 0.07 -0.12 0.54 -0.75 4.63 4.36 1imlA13 HIS 53 HB2 0.01 0.01 -0.21 -0.04 3.26 3.04 1imlA13 HIS 53 HB3 0.03 0.04 -0.12 -0.04 3.20 3.11 1imlA13 HIS 53 HD2 0.04 -0.02 0.07 -0.04 6.97 7.01 1imlA13 HIS 53 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1imlA13 PRO 54 HA 0.31 0.15 0.37 -0.51 4.44 4.76 1imlA13 PRO 54 HB2 0.08 0.05 -0.09 -0.04 2.28 2.28 1imlA13 PRO 54 HB3 0.13 0.09 0.07 -0.04 2.02 2.26 1imlA13 PRO 54 HG2 0.06 0.05 -0.01 -0.04 2.03 2.08 1imlA13 PRO 54 HG3 0.06 0.09 0.05 -0.04 2.03 2.19 1imlA13 PRO 54 HD2 0.07 0.02 0.12 -0.04 3.68 3.85 1imlA13 PRO 54 HD3 0.07 0.19 0.36 -0.04 3.65 4.23 1imlA13 CYS 55 H 0.08 0.17 -0.19 -0.55 8.50 8.01 1imlA13 CYS 55 HA 0.02 0.13 0.22 -0.75 4.58 4.20 1imlA13 CYS 55 HB2 0.10 -0.06 0.07 -0.04 2.97 3.04 1imlA13 CYS 55 HB3 0.07 0.06 0.01 -0.04 2.97 3.07 1imlA13 TYR 56 H 0.06 0.30 -0.24 -0.55 8.29 7.86 1imlA13 TYR 56 HA -0.23 0.03 0.43 -0.75 4.56 4.03 1imlA13 TYR 56 HB2 -0.14 0.00 -0.10 -0.04 3.06 2.78 1imlA13 TYR 56 HB3 -0.24 0.22 0.04 -0.04 2.98 2.96 1imlA13 TYR 56 HD2 -0.22 -0.04 -0.20 -0.04 7.15 6.65 1imlA13 TYR 56 HE2 -0.17 0.03 -0.14 -0.04 6.85 6.53 1imlA13 SER 57 H -0.11 0.03 -0.26 -0.55 8.46 7.57 1imlA13 SER 57 HA -0.02 0.13 0.07 -0.75 4.49 3.92 1imlA13 SER 57 HB2 -0.44 0.02 0.09 -0.04 3.95 3.58 1imlA13 SER 57 HB3 0.01 -0.06 0.14 -0.04 3.93 3.98 1imlA13 ALA 58 H -0.02 0.46 -0.21 -0.55 8.40 8.09 1imlA13 ALA 58 HA 0.00 0.06 0.37 -0.75 4.34 4.02 1imlA13 ALA 58 HB3 0.01 -0.04 -0.02 -0.04 1.41 1.32 1imlA13 MET 59 H -0.07 0.43 -0.05 -0.55 8.47 8.24 1imlA13 MET 59 HA -0.09 0.06 0.56 -0.75 4.52 4.30 1imlA13 MET 59 HB2 -0.10 0.20 0.15 -0.04 2.15 2.37 1imlA13 MET 59 HB3 -0.11 -0.02 -0.10 -0.04 2.03 1.77 1imlA13 MET 59 HG2 -0.06 0.01 0.03 -0.04 2.63 2.58 1imlA13 MET 59 HG3 -0.03 -0.06 -0.01 -0.04 2.56 2.41 1imlA13 MET 59 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1imlA13 PHE 60 H -0.07 0.40 -0.03 -0.55 8.34 8.08 1imlA13 PHE 60 HA -0.20 0.08 0.63 -0.75 4.62 4.38 1imlA13 PHE 60 HB2 -0.73 0.15 0.19 -0.04 3.15 2.71 1imlA13 PHE 60 HB3 -0.40 0.00 0.02 -0.04 3.06 2.64 1imlA13 PHE 60 HD2 -0.31 0.02 -0.06 -0.04 7.28 6.88 1imlA13 PHE 60 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.23 1imlA13 PHE 60 HZ -0.68 -0.01 -0.03 -0.04 7.32 6.56 1imlA13 GLY 61 H -0.19 0.23 0.08 -0.55 8.43 8.01 1imlA13 GLY 61 HA2 -0.03 0.17 0.67 -0.51 4.01 4.30 1imlA13 GLY 61 HA3 -0.06 -0.01 0.28 -0.51 4.01 3.71 1imlA13 PRO 62 HA -0.03 0.09 0.36 -0.51 4.44 4.36 1imlA13 PRO 62 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.21 1imlA13 PRO 62 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1imlA13 PRO 62 HG2 -0.02 -0.03 0.14 -0.04 2.03 2.07 1imlA13 PRO 62 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1imlA13 PRO 62 HD2 -0.03 0.11 0.20 -0.04 3.68 3.91 1imlA13 PRO 62 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 1imlA13 LYS 63 H -0.04 0.06 0.06 -0.55 8.42 7.94 1imlA13 LYS 63 HA -0.12 -0.00 0.36 -0.75 4.32 3.80 1imlA13 LYS 63 HB2 0.06 -0.06 -0.09 -0.04 1.87 1.75 1imlA13 LYS 63 HB3 0.00 0.00 0.08 -0.04 1.79 1.83 1imlA13 LYS 63 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1imlA13 LYS 63 HG3 0.03 0.00 -0.04 -0.04 1.46 1.40 1imlA13 LYS 63 HD2 0.00 -0.01 0.06 -0.04 1.69 1.70 1imlA13 LYS 63 HD3 -0.02 0.01 0.06 -0.04 1.68 1.70 1imlA13 LYS 63 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1imlA13 LYS 63 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1imlA13 GLY 64 H -0.25 0.09 0.07 -0.55 8.43 7.80 1imlA13 GLY 64 HA2 -0.02 -0.01 0.52 -0.51 4.01 3.99 1imlA13 GLY 64 HA3 -0.09 0.19 0.17 -0.51 4.01 3.77 1imlA13 PHE 65 H 0.33 0.12 0.11 -0.55 8.34 8.36 1imlA13 PHE 65 HA -0.02 0.15 0.57 -0.75 4.62 4.56 1imlA13 PHE 65 HB2 -0.03 -0.12 0.06 -0.04 3.15 3.02 1imlA13 PHE 65 HB3 -0.02 0.05 0.05 -0.04 3.06 3.09 1imlA13 PHE 65 HD2 -0.02 -0.00 0.06 -0.04 7.28 7.28 1imlA13 PHE 65 HE2 -0.02 0.02 0.01 -0.04 7.38 7.35 1imlA13 PHE 65 HZ -0.01 0.03 0.01 -0.04 7.32 7.30 1imlA13 GLY 66 H 0.12 0.02 -0.25 -0.55 8.43 7.77 1imlA13 GLY 66 HA2 0.01 0.09 0.25 -0.51 4.01 3.85 1imlA13 GLY 66 HA3 0.04 0.17 0.71 -0.51 4.01 4.43 1imlA13 ARG 67 H 0.07 0.03 -0.18 -0.55 8.46 7.83 1imlA13 ARG 67 HA -0.01 -0.07 0.38 -0.75 4.34 3.88 1imlA13 ARG 67 HB2 0.01 -0.12 -0.31 -0.04 1.90 1.44 1imlA13 ARG 67 HB3 -0.01 0.17 0.18 -0.04 1.80 2.10 1imlA13 ARG 67 HG2 -0.02 0.07 -0.02 -0.04 1.67 1.67 1imlA13 ARG 67 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.64 1imlA13 ARG 67 HD2 0.03 -0.16 -0.01 -0.04 3.22 3.04 1imlA13 ARG 67 HD3 -0.00 0.06 -0.02 -0.04 3.22 3.22 1imlA13 GLY 68 H -0.03 0.05 0.08 -0.55 8.43 7.99 1imlA13 GLY 68 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1imlA13 GLY 68 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1imlA13 GLY 69 H -0.01 -0.07 0.18 -0.55 8.43 7.98 1imlA13 GLY 69 HA2 0.00 -0.05 0.23 -0.51 4.01 3.68 1imlA13 GLY 69 HA3 -0.00 0.24 0.86 -0.51 4.01 4.60 1imlA13 ALA 70 H -0.02 -0.22 0.14 -0.55 8.40 7.75 1imlA13 ALA 70 HA -0.01 0.29 0.86 -0.75 4.34 4.71 1imlA13 ALA 70 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1imlA13 GLU 71 H -0.06 -0.15 0.15 -0.55 8.60 8.00 1imlA13 GLU 71 HA -0.15 0.29 0.63 -0.75 4.29 4.31 1imlA13 GLU 71 HB2 -0.09 -0.09 0.18 -0.04 2.09 2.05 1imlA13 GLU 71 HB3 -0.13 -0.04 0.05 -0.04 1.99 1.83 1imlA13 GLU 71 HG2 -0.04 -0.04 -0.18 -0.04 2.34 2.04 1imlA13 GLU 71 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.26 1imlA13 SER 72 H -0.08 0.09 0.18 -0.55 8.46 8.10 1imlA13 SER 72 HA -0.04 0.05 0.44 -0.75 4.49 4.18 1imlA13 SER 72 HB2 -0.00 -0.15 -0.03 -0.04 3.95 3.73 1imlA13 SER 72 HB3 -0.00 0.25 0.14 -0.04 3.93 4.27 1imlA13 HIS 73 H -0.41 0.56 0.36 -0.55 8.41 8.38 1imlA13 HIS 73 HA -0.19 0.13 0.71 -0.75 4.63 4.52 1imlA13 HIS 73 HB2 -0.15 0.00 0.19 -0.04 3.26 3.26 1imlA13 HIS 73 HB3 -0.07 -0.05 0.07 -0.04 3.20 3.11 1imlA13 HIS 73 HD2 0.04 0.00 -0.03 -0.04 6.97 6.95 1imlA13 HIS 73 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.66 1imlA13 THR 74 H -0.31 -0.08 -0.79 -0.55 8.28 6.54 1imlA13 THR 74 HA -0.23 -0.02 0.11 -0.75 4.39 3.49 1imlA13 THR 74 HB -0.26 0.02 -0.25 -0.04 4.32 3.80 1imlA13 THR 74 HG23 -1.01 0.06 -0.23 -0.04 1.22 -0.01 1imlA13 PHE 75 H -0.07 0.10 0.03 -0.55 8.34 7.85 1imlA13 PHE 75 HA 0.01 -0.00 0.41 -0.75 4.62 4.28 1imlA13 PHE 75 HB2 0.04 0.09 0.39 -0.04 3.15 3.64 1imlA13 PHE 75 HB3 0.02 -0.05 0.11 -0.04 3.06 3.11 1imlA13 PHE 75 HD2 0.07 -0.03 0.02 -0.04 7.28 7.30 1imlA13 PHE 75 HE2 0.05 -0.05 -0.01 -0.04 7.38 7.33 1imlA13 PHE 75 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.25 1imlA13 LYS 76 H 0.10 0.80 0.03 -0.55 8.42 8.80 1imlA13 LYS 76 HA 0.02 0.15 0.37 -0.75 4.32 4.10 1imlA13 LYS 76 HB2 0.09 -0.01 -0.02 -0.04 1.87 1.90 1imlA13 LYS 76 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1imlA13 LYS 76 HG2 0.06 0.28 -0.02 -0.04 1.46 1.74 1imlA13 LYS 76 HG3 0.08 -0.05 -0.19 -0.04 1.46 1.25 1imlA13 LYS 76 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1imlA13 LYS 76 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1imlA13 LYS 76 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 1imlA13 LYS 76 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98