============================================================================= 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 18.935 3.595 -4.927 -99.200 -91.000 PHE 12 1.000 15.665 13.026 -0.029 -99.200 -91.000 TRP 23 1.040 5.966 2.818 0.898 -99.200 -91.000 TRP6 23 1.020 4.904 0.725 0.725 -99.200 -91.000 HIS 24 0.900 12.366 1.131 -4.181 -99.200 -91.000 HIS 42 0.900 0.510 5.496 -0.774 -99.200 -91.000 HIS 45 0.900 -3.543 -6.684 2.931 -99.200 -91.000 TYR 50 0.840 -4.502 -3.059 -3.050 -99.200 -91.000 HIS 53 0.900 -11.754 5.574 1.188 -99.200 -91.000 TYR 56 0.840 -6.811 0.334 3.147 -99.200 -91.000 PHE 60 1.000 -6.591 -6.061 1.147 -99.200 -91.000 PHE 65 1.000 -12.654 -11.261 13.247 -99.200 -91.000 HIS 73 0.900 -6.397 5.905 20.310 -99.200 -91.000 PHE 75 1.000 -2.279 -1.019 13.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA23 PRO 1 HA -0.05 -0.02 0.14 -0.51 4.44 4.00 1imlA23 PRO 1 HB2 -0.09 -0.03 -0.04 -0.04 2.28 2.07 1imlA23 PRO 1 HB3 -0.07 -0.08 0.10 -0.04 2.02 1.94 1imlA23 PRO 1 HG2 -0.03 0.01 -0.08 -0.04 2.03 1.89 1imlA23 PRO 1 HG3 -0.00 -0.02 0.00 -0.04 2.03 1.97 1imlA23 PRO 1 HD2 0.05 0.28 0.07 -0.04 3.68 4.04 1imlA23 PRO 1 HD3 0.07 -0.04 0.03 -0.04 3.65 3.66 1imlA23 LYS 2 H -0.16 0.18 0.13 -0.55 8.42 8.02 1imlA23 LYS 2 HA -0.13 0.11 0.96 -0.75 4.32 4.50 1imlA23 LYS 2 HB2 -0.16 -0.01 -0.06 -0.04 1.87 1.60 1imlA23 LYS 2 HB3 -0.10 0.11 -0.00 -0.04 1.79 1.75 1imlA23 LYS 2 HG2 -0.07 0.04 -0.12 -0.04 1.46 1.26 1imlA23 LYS 2 HG3 -0.06 0.19 -0.52 -0.04 1.46 1.03 1imlA23 LYS 2 HD2 -0.06 0.02 -0.20 -0.04 1.69 1.41 1imlA23 LYS 2 HD3 -0.11 -0.10 0.02 -0.04 1.68 1.45 1imlA23 LYS 2 HE2 -0.09 0.03 -0.03 -0.04 2.99 2.87 1imlA23 LYS 2 HE3 -0.05 0.04 -0.05 -0.04 2.99 2.88 1imlA23 CYS 3 H -0.18 0.37 0.15 -0.55 8.50 8.30 1imlA23 CYS 3 HA -0.41 0.36 0.36 -0.75 4.58 4.14 1imlA23 CYS 3 HB2 -0.63 0.06 -0.05 -0.04 2.97 2.31 1imlA23 CYS 3 HB3 -0.01 -0.21 0.18 -0.04 2.97 2.89 1imlA23 PRO 4 HA -0.27 0.13 0.47 -0.51 4.44 4.27 1imlA23 PRO 4 HB2 -0.54 -0.01 -0.13 -0.04 2.28 1.56 1imlA23 PRO 4 HB3 -0.47 0.04 0.09 -0.04 2.02 1.65 1imlA23 PRO 4 HG2 -3.97 -0.01 -0.00 -0.04 2.03 -2.00 1imlA23 PRO 4 HG3 -1.15 0.08 0.08 -0.04 2.03 0.99 1imlA23 PRO 4 HD2 -1.25 -0.11 0.19 -0.04 3.68 2.47 1imlA23 PRO 4 HD3 -1.05 0.64 0.43 -0.04 3.65 3.64 1imlA23 LYS 5 H -0.01 -0.07 -0.38 -0.55 8.42 7.42 1imlA23 LYS 5 HA 0.21 0.20 0.64 -0.75 4.32 4.61 1imlA23 LYS 5 HB2 0.49 -0.08 0.06 -0.04 1.87 2.30 1imlA23 LYS 5 HB3 0.21 -0.09 0.01 -0.04 1.79 1.88 1imlA23 LYS 5 HG2 0.24 0.02 -0.00 -0.04 1.46 1.68 1imlA23 LYS 5 HG3 0.16 0.04 -0.08 -0.04 1.46 1.54 1imlA23 LYS 5 HD2 0.07 0.07 -0.03 -0.04 1.69 1.76 1imlA23 LYS 5 HD3 0.10 -0.05 -0.24 -0.04 1.68 1.44 1imlA23 LYS 5 HE2 0.08 0.01 -0.06 -0.04 2.99 2.98 1imlA23 LYS 5 HE3 0.12 0.02 -0.01 -0.04 2.99 3.08 1imlA23 CYS 6 H 0.12 -0.07 -0.03 -0.55 8.50 7.98 1imlA23 CYS 6 HA 0.05 0.27 0.67 -0.75 4.58 4.82 1imlA23 CYS 6 HB2 0.04 0.08 0.02 -0.04 2.97 3.07 1imlA23 CYS 6 HB3 0.09 0.02 -0.03 -0.04 2.97 3.00 1imlA23 ASP 7 H 0.01 0.09 -0.11 -0.55 8.40 7.84 1imlA23 ASP 7 HA -0.04 0.17 0.31 -0.75 4.63 4.33 1imlA23 ASP 7 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 1imlA23 ASP 7 HB3 -0.02 0.03 -0.18 -0.04 2.70 2.48 1imlA23 LYS 8 H 0.09 -0.09 -0.00 -0.55 8.42 7.86 1imlA23 LYS 8 HA 0.01 0.28 0.88 -0.75 4.32 4.73 1imlA23 LYS 8 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.78 1imlA23 LYS 8 HB3 0.07 0.03 -0.04 -0.04 1.79 1.81 1imlA23 LYS 8 HG2 -0.09 0.03 0.09 -0.04 1.46 1.45 1imlA23 LYS 8 HG3 -0.01 0.07 0.15 -0.04 1.46 1.62 1imlA23 LYS 8 HD2 -0.04 -0.00 -0.07 -0.04 1.69 1.53 1imlA23 LYS 8 HD3 -0.07 -0.02 -0.00 -0.04 1.68 1.54 1imlA23 LYS 8 HE2 -0.00 0.09 0.00 -0.04 2.99 3.04 1imlA23 LYS 8 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1imlA23 GLU 9 H -0.04 0.20 0.15 -0.55 8.60 8.37 1imlA23 GLU 9 HA -0.06 0.19 1.04 -0.75 4.29 4.71 1imlA23 GLU 9 HB2 -0.03 0.06 -0.22 -0.04 2.09 1.85 1imlA23 GLU 9 HB3 -0.02 0.11 0.07 -0.04 1.99 2.12 1imlA23 GLU 9 HG2 0.05 0.03 -0.02 -0.04 2.34 2.36 1imlA23 GLU 9 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 1imlA23 VAL 10 H -0.10 0.62 -0.15 -0.55 8.24 8.06 1imlA23 VAL 10 HA 0.01 0.04 -0.04 -0.75 4.13 3.39 1imlA23 VAL 10 HB -0.17 -0.07 -0.32 -0.04 2.12 1.52 1imlA23 VAL 10 HG13 -0.08 0.04 -0.28 -0.04 0.97 0.62 1imlA23 VAL 10 HG23 -0.81 -0.04 -0.49 -0.04 0.95 -0.43 1imlA23 TYR 11 H -0.15 0.12 0.11 -0.55 8.29 7.82 1imlA23 TYR 11 HA 0.10 0.15 0.72 -0.75 4.56 4.77 1imlA23 TYR 11 HB2 0.09 -0.05 -0.08 -0.04 3.06 2.98 1imlA23 TYR 11 HB3 0.09 -0.03 0.05 -0.04 2.98 3.05 1imlA23 TYR 11 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 1imlA23 TYR 11 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1imlA23 PHE 12 H 0.34 0.16 0.04 -0.55 8.34 8.33 1imlA23 PHE 12 HA 0.08 0.13 -0.09 -0.75 4.62 3.98 1imlA23 PHE 12 HB2 0.06 0.06 0.14 -0.04 3.15 3.38 1imlA23 PHE 12 HB3 0.06 -0.14 0.24 -0.04 3.06 3.18 1imlA23 PHE 12 HD2 0.04 -0.02 -0.01 -0.04 7.28 7.25 1imlA23 PHE 12 HE2 0.03 0.02 -0.02 -0.04 7.38 7.36 1imlA23 PHE 12 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1imlA23 ALA 13 H 0.37 0.12 0.10 -0.55 8.40 8.45 1imlA23 ALA 13 HA 0.14 0.09 -0.14 -0.75 4.34 3.67 1imlA23 ALA 13 HB3 0.16 0.01 0.12 -0.04 1.41 1.66 1imlA23 GLU 14 H 0.15 0.16 -0.85 -0.55 8.60 7.51 1imlA23 GLU 14 HA 0.08 0.12 0.71 -0.75 4.29 4.45 1imlA23 GLU 14 HB2 0.21 0.13 -0.02 -0.04 2.09 2.36 1imlA23 GLU 14 HB3 0.16 -0.14 0.21 -0.04 1.99 2.18 1imlA23 GLU 14 HG2 0.23 -0.07 -0.14 -0.04 2.34 2.32 1imlA23 GLU 14 HG3 0.23 -0.01 -0.01 -0.04 2.34 2.52 1imlA23 ARG 15 H -0.03 0.34 -0.10 -0.55 8.46 8.12 1imlA23 ARG 15 HA -0.00 0.28 0.67 -0.75 4.34 4.53 1imlA23 ARG 15 HB2 -0.10 -0.16 -0.15 -0.04 1.90 1.44 1imlA23 ARG 15 HB3 -0.14 0.14 -0.05 -0.04 1.80 1.71 1imlA23 ARG 15 HG2 -0.28 0.03 -0.01 -0.04 1.67 1.36 1imlA23 ARG 15 HG3 -0.21 -0.14 -0.31 -0.04 1.67 0.97 1imlA23 ARG 15 HD2 -0.51 -0.03 -0.09 -0.04 3.22 2.55 1imlA23 ARG 15 HD3 -1.40 -0.13 -0.03 -0.04 3.22 1.61 1imlA23 VAL 16 H 0.06 0.40 0.05 -0.55 8.24 8.19 1imlA23 VAL 16 HA 0.00 0.09 0.43 -0.75 4.13 3.90 1imlA23 VAL 16 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 1imlA23 VAL 16 HG13 -0.03 0.05 -0.26 -0.04 0.97 0.69 1imlA23 VAL 16 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.65 1imlA23 THR 17 H 0.05 0.19 0.06 -0.55 8.28 8.04 1imlA23 THR 17 HA 0.23 0.12 0.79 -0.75 4.39 4.78 1imlA23 THR 17 HB 0.04 0.02 0.06 -0.04 4.32 4.40 1imlA23 THR 17 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 1imlA23 SER 18 H 0.35 0.58 -0.00 -0.55 8.46 8.84 1imlA23 SER 18 HA 0.09 0.04 0.59 -0.75 4.49 4.46 1imlA23 SER 18 HB2 0.24 0.04 -0.01 -0.04 3.95 4.18 1imlA23 SER 18 HB3 -0.12 -0.03 0.04 -0.04 3.93 3.77 1imlA23 LEU 19 H 0.03 0.20 0.11 -0.55 8.37 8.17 1imlA23 LEU 19 HA 0.06 0.07 0.30 -0.75 4.35 4.03 1imlA23 LEU 19 HB2 0.28 0.17 -0.31 -0.04 1.64 1.74 1imlA23 LEU 19 HB3 0.12 0.06 0.15 -0.04 1.64 1.93 1imlA23 LEU 19 HG 0.12 0.04 0.01 -0.04 1.64 1.78 1imlA23 LEU 19 HD13 -0.04 0.02 0.09 -0.04 0.93 0.96 1imlA23 LEU 19 HD23 0.00 0.00 -0.19 -0.04 0.89 0.67 1imlA23 GLY 20 H 0.10 -0.03 -0.70 -0.55 8.43 7.26 1imlA23 GLY 20 HA2 0.04 -0.03 0.23 -0.51 4.01 3.75 1imlA23 GLY 20 HA3 0.03 0.21 0.58 -0.51 4.01 4.32 1imlA23 LYS 21 H 0.05 0.49 -0.10 -0.55 8.42 8.32 1imlA23 LYS 21 HA -0.08 0.11 0.72 -0.75 4.32 4.31 1imlA23 LYS 21 HB2 -0.36 0.06 0.14 -0.04 1.87 1.67 1imlA23 LYS 21 HB3 -0.21 -0.03 0.23 -0.04 1.79 1.75 1imlA23 LYS 21 HG2 -0.14 0.00 0.01 -0.04 1.46 1.29 1imlA23 LYS 21 HG3 -0.07 0.04 -0.21 -0.04 1.46 1.18 1imlA23 LYS 21 HD2 -0.02 0.11 -0.14 -0.04 1.69 1.59 1imlA23 LYS 21 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.54 1imlA23 LYS 21 HE2 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1imlA23 LYS 21 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.80 1imlA23 ASP 22 H -0.16 0.06 0.16 -0.55 8.40 7.92 1imlA23 ASP 22 HA 0.13 0.05 0.71 -0.75 4.63 4.76 1imlA23 ASP 22 HB2 -0.11 -0.08 -0.10 -0.04 2.71 2.38 1imlA23 ASP 22 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 1imlA23 TRP 23 H 0.24 0.54 0.27 -0.55 7.97 8.47 1imlA23 TRP 23 HA -0.26 0.03 0.79 -0.75 4.62 4.43 1imlA23 TRP 23 HB2 -0.06 0.10 -0.15 -0.04 3.23 3.08 1imlA23 TRP 23 HB3 -0.08 -0.12 0.00 -0.04 3.23 2.99 1imlA23 TRP 23 HD1 0.00 0.09 -0.02 -0.04 7.22 7.25 1imlA23 TRP 23 HE1 0.03 0.21 0.14 -0.04 10.20 10.54 1imlA23 TRP 23 HE3 -0.03 -0.11 -0.03 -0.04 7.59 7.38 1imlA23 TRP 23 HZ2 0.03 0.01 -0.10 -0.04 7.44 7.34 1imlA23 TRP 23 HZ3 0.01 0.05 -0.15 -0.04 7.13 7.00 1imlA23 TRP 23 HH2 0.04 0.00 -0.10 -0.04 7.19 7.09 1imlA23 HIS 24 H 0.02 0.01 0.11 -0.55 8.41 8.00 1imlA23 HIS 24 HA 0.04 0.46 0.65 -0.75 4.63 5.03 1imlA23 HIS 24 HB2 0.05 -0.09 0.10 -0.04 3.26 3.28 1imlA23 HIS 24 HB3 0.02 0.06 0.12 -0.04 3.20 3.35 1imlA23 HIS 24 HD2 -0.08 0.11 -0.14 -0.04 6.97 6.82 1imlA23 HIS 24 HE1 -0.08 -0.13 -0.22 -0.04 7.75 7.28 1imlA23 ARG 25 H 0.13 0.39 0.23 -0.55 8.46 8.66 1imlA23 ARG 25 HA 0.00 0.08 0.38 -0.75 4.34 4.06 1imlA23 ARG 25 HB2 0.05 0.05 0.05 -0.04 1.90 2.00 1imlA23 ARG 25 HB3 0.03 -0.00 0.10 -0.04 1.80 1.89 1imlA23 ARG 25 HG2 -0.01 -0.00 -0.02 -0.04 1.67 1.59 1imlA23 ARG 25 HG3 0.01 0.06 -0.01 -0.04 1.67 1.68 1imlA23 ARG 25 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.03 1imlA23 ARG 25 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 1imlA23 PRO 26 HA -0.00 0.12 0.31 -0.51 4.44 4.37 1imlA23 PRO 26 HB2 0.02 0.04 -0.18 -0.04 2.28 2.12 1imlA23 PRO 26 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1imlA23 PRO 26 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1imlA23 PRO 26 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 1imlA23 PRO 26 HD2 0.11 -0.06 0.08 -0.04 3.68 3.76 1imlA23 PRO 26 HD3 0.05 0.13 0.19 -0.04 3.65 3.99 1imlA23 CYS 27 H 0.09 -0.00 -0.63 -0.55 8.50 7.41 1imlA23 CYS 27 HA 0.04 0.12 0.39 -0.75 4.58 4.38 1imlA23 CYS 27 HB2 0.19 -0.03 0.04 -0.04 2.97 3.14 1imlA23 CYS 27 HB3 0.16 -0.01 -0.19 -0.04 2.97 2.89 1imlA23 LEU 28 H -0.06 0.38 -0.22 -0.55 8.37 7.92 1imlA23 LEU 28 HA -0.30 -0.00 0.40 -0.75 4.35 3.70 1imlA23 LEU 28 HB2 -0.29 0.12 0.08 -0.04 1.64 1.51 1imlA23 LEU 28 HB3 -0.33 0.04 0.17 -0.04 1.64 1.48 1imlA23 LEU 28 HG -0.88 -0.05 -0.09 -0.04 1.64 0.58 1imlA23 LEU 28 HD13 -1.26 -0.01 -0.09 -0.04 0.93 -0.48 1imlA23 LEU 28 HD23 -1.01 -0.01 -0.10 -0.04 0.89 -0.28 1imlA23 LYS 29 H -0.15 0.43 0.41 -0.55 8.42 8.56 1imlA23 LYS 29 HA -0.12 0.11 0.83 -0.75 4.32 4.39 1imlA23 LYS 29 HB2 -0.08 0.02 -0.08 -0.04 1.87 1.68 1imlA23 LYS 29 HB3 -0.07 -0.03 -0.25 -0.04 1.79 1.39 1imlA23 LYS 29 HG2 -0.07 -0.04 -0.60 -0.04 1.46 0.70 1imlA23 LYS 29 HG3 -0.05 0.18 -0.23 -0.04 1.46 1.32 1imlA23 LYS 29 HD2 -0.04 -0.07 -0.15 -0.04 1.69 1.39 1imlA23 LYS 29 HD3 -0.03 0.15 -0.03 -0.04 1.68 1.72 1imlA23 LYS 29 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.78 1imlA23 LYS 29 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 1imlA23 CYS 30 H -0.09 0.55 0.12 -0.55 8.50 8.53 1imlA23 CYS 30 HA -0.14 0.11 0.52 -0.75 4.58 4.31 1imlA23 CYS 30 HB2 -0.00 0.20 0.18 -0.04 2.97 3.31 1imlA23 CYS 30 HB3 -0.02 -0.27 0.22 -0.04 2.97 2.87 1imlA23 GLU 31 H -0.78 0.45 0.36 -0.55 8.60 8.09 1imlA23 GLU 31 HA -0.14 0.15 0.17 -0.75 4.29 3.72 1imlA23 GLU 31 HB2 -1.24 0.01 0.17 -0.04 2.09 0.99 1imlA23 GLU 31 HB3 -0.13 0.01 0.21 -0.04 1.99 2.04 1imlA23 GLU 31 HG2 -0.29 0.06 -0.03 -0.04 2.34 2.04 1imlA23 GLU 31 HG3 -0.29 0.01 0.06 -0.04 2.34 2.08 1imlA23 LYS 32 H 0.01 -0.17 -0.66 -0.55 8.42 7.06 1imlA23 LYS 32 HA 0.08 0.29 0.86 -0.75 4.32 4.80 1imlA23 LYS 32 HB2 0.36 -0.04 -0.16 -0.04 1.87 1.99 1imlA23 LYS 32 HB3 0.11 -0.12 0.08 -0.04 1.79 1.82 1imlA23 LYS 32 HG2 0.03 0.12 -0.00 -0.04 1.46 1.56 1imlA23 LYS 32 HG3 0.01 -0.04 0.00 -0.04 1.46 1.39 1imlA23 LYS 32 HD2 0.03 0.04 0.11 -0.04 1.69 1.83 1imlA23 LYS 32 HD3 -0.01 0.05 0.02 -0.04 1.68 1.70 1imlA23 LYS 32 HE2 -0.00 0.04 -0.05 -0.04 2.99 2.94 1imlA23 LYS 32 HE3 0.01 -0.07 -0.06 -0.04 2.99 2.83 1imlA23 CYS 33 H 0.04 -0.09 0.11 -0.55 8.50 8.02 1imlA23 CYS 33 HA 0.01 0.30 0.69 -0.75 4.58 4.83 1imlA23 CYS 33 HB2 0.01 0.08 0.06 -0.04 2.97 3.08 1imlA23 CYS 33 HB3 0.03 -0.00 -0.06 -0.04 2.97 2.89 1imlA23 GLY 34 H -0.01 0.04 0.09 -0.55 8.43 8.01 1imlA23 GLY 34 HA2 -0.04 0.23 0.25 -0.51 4.01 3.94 1imlA23 GLY 34 HA3 -0.02 0.08 0.23 -0.51 4.01 3.80 1imlA23 LYS 35 H -0.02 -0.08 -0.02 -0.55 8.42 7.74 1imlA23 LYS 35 HA -0.02 0.20 0.89 -0.75 4.32 4.64 1imlA23 LYS 35 HB2 -0.01 -0.09 0.04 -0.04 1.87 1.78 1imlA23 LYS 35 HB3 -0.01 0.07 0.09 -0.04 1.79 1.89 1imlA23 LYS 35 HG2 -0.00 -0.03 -0.41 -0.04 1.46 0.98 1imlA23 LYS 35 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1imlA23 LYS 35 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 1imlA23 LYS 35 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1imlA23 LYS 35 HE2 -0.01 0.10 -0.13 -0.04 2.99 2.91 1imlA23 LYS 35 HE3 -0.00 0.23 -0.11 -0.04 2.99 3.06 1imlA23 THR 36 H -0.03 0.13 0.15 -0.55 8.28 7.99 1imlA23 THR 36 HA -0.08 0.15 0.67 -0.75 4.39 4.37 1imlA23 THR 36 HB -0.04 -0.04 0.05 -0.04 4.32 4.25 1imlA23 THR 36 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 1imlA23 LEU 37 H -0.16 0.53 0.27 -0.55 8.37 8.47 1imlA23 LEU 37 HA -0.08 0.12 0.68 -0.75 4.35 4.32 1imlA23 LEU 37 HB2 -0.48 0.11 0.02 -0.04 1.64 1.25 1imlA23 LEU 37 HB3 -0.21 -0.21 0.04 -0.04 1.64 1.22 1imlA23 LEU 37 HG -0.14 0.14 -0.15 -0.04 1.64 1.44 1imlA23 LEU 37 HD13 -0.22 -0.04 -0.49 -0.04 0.93 0.14 1imlA23 LEU 37 HD23 -0.01 -0.05 -0.23 -0.04 0.89 0.56 1imlA23 THR 38 H -0.06 -0.03 0.11 -0.55 8.28 7.76 1imlA23 THR 38 HA -0.05 0.29 0.71 -0.75 4.39 4.59 1imlA23 THR 38 HB 0.01 -0.04 -0.12 -0.04 4.32 4.12 1imlA23 THR 38 HG23 -0.00 0.05 0.00 -0.04 1.22 1.23 1imlA23 SER 39 H -0.01 0.20 0.05 -0.55 8.46 8.16 1imlA23 SER 39 HA 0.02 0.10 0.71 -0.75 4.49 4.57 1imlA23 SER 39 HB2 0.00 0.03 0.19 -0.04 3.95 4.13 1imlA23 SER 39 HB3 0.01 0.02 0.24 -0.04 3.93 4.16 1imlA23 GLY 40 H 0.14 0.54 0.17 -0.55 8.43 8.73 1imlA23 GLY 40 HA2 0.02 -0.00 0.22 -0.51 4.01 3.74 1imlA23 GLY 40 HA3 0.02 0.15 0.19 -0.51 4.01 3.86 1imlA23 GLY 41 H 0.16 -0.01 0.11 -0.55 8.43 8.14 1imlA23 GLY 41 HA2 0.03 0.28 0.76 -0.51 4.01 4.56 1imlA23 GLY 41 HA3 0.04 0.01 0.37 -0.51 4.01 3.91 1imlA23 HIS 42 H 0.26 -0.11 0.14 -0.55 8.41 8.15 1imlA23 HIS 42 HA -0.02 -0.13 0.73 -0.75 4.63 4.47 1imlA23 HIS 42 HB2 -0.06 0.20 0.06 -0.04 3.26 3.41 1imlA23 HIS 42 HB3 -0.08 -0.10 -0.08 -0.04 3.20 2.90 1imlA23 HIS 42 HD2 -0.31 0.01 -0.19 -0.04 6.97 6.43 1imlA23 HIS 42 HE1 -0.21 0.08 -0.03 -0.04 7.75 7.54 1imlA23 ALA 43 H 0.14 0.77 0.34 -0.55 8.40 9.10 1imlA23 ALA 43 HA -0.30 -0.00 0.28 -0.75 4.34 3.56 1imlA23 ALA 43 HB3 -0.40 0.06 0.03 -0.04 1.41 1.07 1imlA23 GLU 44 H 0.08 0.19 0.11 -0.55 8.60 8.42 1imlA23 GLU 44 HA 0.29 0.06 0.77 -0.75 4.29 4.66 1imlA23 GLU 44 HB2 0.41 0.07 -0.14 -0.04 2.09 2.39 1imlA23 GLU 44 HB3 0.13 -0.07 -0.12 -0.04 1.99 1.88 1imlA23 GLU 44 HG2 0.39 -0.02 -0.06 -0.04 2.34 2.60 1imlA23 GLU 44 HG3 0.20 -0.00 0.12 -0.04 2.34 2.62 1imlA23 HIS 45 H 0.46 0.68 0.12 -0.55 8.41 9.12 1imlA23 HIS 45 HA -0.00 0.14 0.75 -0.75 4.63 4.76 1imlA23 HIS 45 HB2 -0.17 -0.01 0.04 -0.04 3.26 3.09 1imlA23 HIS 45 HB3 0.24 0.14 0.04 -0.04 3.20 3.58 1imlA23 HIS 45 HD2 -0.74 0.04 0.04 -0.04 6.97 6.26 1imlA23 HIS 45 HE1 -0.28 0.03 0.01 -0.04 7.75 7.46 1imlA23 GLU 46 H -1.55 0.14 0.03 -0.55 8.60 6.67 1imlA23 GLU 46 HA -0.19 -0.00 0.25 -0.75 4.29 3.59 1imlA23 GLU 46 HB2 -0.58 -0.01 0.15 -0.04 2.09 1.61 1imlA23 GLU 46 HB3 -0.46 0.03 0.22 -0.04 1.99 1.73 1imlA23 GLU 46 HG2 -0.14 0.03 0.03 -0.04 2.34 2.21 1imlA23 GLU 46 HG3 -0.15 0.00 0.04 -0.04 2.34 2.19 1imlA23 GLY 47 H 0.04 0.07 0.26 -0.55 8.43 8.26 1imlA23 GLY 47 HA2 0.13 0.03 0.28 -0.51 4.01 3.94 1imlA23 GLY 47 HA3 0.05 0.07 0.41 -0.51 4.01 4.04 1imlA23 LYS 48 H 0.23 0.44 -0.03 -0.55 8.42 8.51 1imlA23 LYS 48 HA 0.10 0.09 0.43 -0.75 4.32 4.19 1imlA23 LYS 48 HB2 0.38 -0.03 -0.44 -0.04 1.87 1.74 1imlA23 LYS 48 HB3 0.41 -0.08 -0.03 -0.04 1.79 2.05 1imlA23 LYS 48 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 1imlA23 LYS 48 HG3 0.10 0.22 0.36 -0.04 1.46 2.10 1imlA23 LYS 48 HD2 0.28 -0.08 -0.02 -0.04 1.69 1.83 1imlA23 LYS 48 HD3 0.13 -0.04 0.04 -0.04 1.68 1.77 1imlA23 LYS 48 HE2 0.22 0.04 -0.45 -0.04 2.99 2.76 1imlA23 LYS 48 HE3 0.26 -0.11 -0.08 -0.04 2.99 3.02 1imlA23 PRO 49 HA 0.16 0.04 0.60 -0.51 4.44 4.74 1imlA23 PRO 49 HB2 -0.20 -0.02 -0.22 -0.04 2.28 1.79 1imlA23 PRO 49 HB3 -0.39 -0.03 -0.01 -0.04 2.02 1.55 1imlA23 PRO 49 HG2 -0.17 0.10 0.17 -0.04 2.03 2.08 1imlA23 PRO 49 HG3 -0.37 -0.03 0.03 -0.04 2.03 1.63 1imlA23 PRO 49 HD2 -0.01 0.21 0.21 -0.04 3.68 4.05 1imlA23 PRO 49 HD3 0.18 0.07 0.11 -0.04 3.65 3.97 1imlA23 TYR 50 H 0.31 0.81 0.42 -0.55 8.29 9.28 1imlA23 TYR 50 HA 0.05 -0.05 0.70 -0.75 4.56 4.50 1imlA23 TYR 50 HB2 0.22 0.11 -0.23 -0.04 3.06 3.12 1imlA23 TYR 50 HB3 0.08 -0.16 -0.07 -0.04 2.98 2.79 1imlA23 TYR 50 HD2 0.13 -0.09 -0.18 -0.04 7.15 6.97 1imlA23 TYR 50 HE2 0.19 0.13 -0.14 -0.04 6.85 6.99 1imlA23 CYS 51 H 0.19 0.05 0.11 -0.55 8.50 8.30 1imlA23 CYS 51 HA 0.11 0.06 0.24 -0.75 4.58 4.23 1imlA23 CYS 51 HB2 0.11 -0.22 -0.02 -0.04 2.97 2.80 1imlA23 CYS 51 HB3 0.09 0.19 -0.13 -0.04 2.97 3.08 1imlA23 ASN 52 H 0.08 0.42 0.46 -0.55 8.53 8.94 1imlA23 ASN 52 HA -0.11 0.05 0.04 -0.75 4.76 3.98 1imlA23 ASN 52 HB2 -0.01 0.03 -0.18 -0.04 2.88 2.68 1imlA23 ASN 52 HB3 0.06 0.02 0.18 -0.04 2.79 3.01 1imlA23 ASN 52 HD21 -0.16 0.39 -0.10 -0.04 7.03 7.12 1imlA23 ASN 52 HD22 -0.13 -0.05 -0.02 -0.04 7.74 7.50 1imlA23 HIS 53 H 0.13 0.23 -0.02 -0.55 8.41 8.20 1imlA23 HIS 53 HA 0.07 -0.11 0.56 -0.75 4.63 4.39 1imlA23 HIS 53 HB2 0.02 0.01 -0.19 -0.04 3.26 3.07 1imlA23 HIS 53 HB3 0.03 0.04 -0.08 -0.04 3.20 3.14 1imlA23 HIS 53 HD2 0.04 -0.01 0.06 -0.04 6.97 7.01 1imlA23 HIS 53 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 1imlA23 PRO 54 HA 0.30 0.13 0.37 -0.51 4.44 4.73 1imlA23 PRO 54 HB2 0.06 0.06 -0.08 -0.04 2.28 2.28 1imlA23 PRO 54 HB3 0.11 0.08 0.07 -0.04 2.02 2.24 1imlA23 PRO 54 HG2 0.04 0.05 -0.00 -0.04 2.03 2.08 1imlA23 PRO 54 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1imlA23 PRO 54 HD2 0.06 0.03 0.13 -0.04 3.68 3.85 1imlA23 PRO 54 HD3 0.07 0.18 0.37 -0.04 3.65 4.23 1imlA23 CYS 55 H 0.07 0.16 -0.18 -0.55 8.50 8.00 1imlA23 CYS 55 HA -0.01 0.13 0.24 -0.75 4.58 4.19 1imlA23 CYS 55 HB2 0.13 -0.01 0.04 -0.04 2.97 3.08 1imlA23 CYS 55 HB3 0.10 0.04 -0.04 -0.04 2.97 3.03 1imlA23 TYR 56 H 0.08 0.28 -0.24 -0.55 8.29 7.85 1imlA23 TYR 56 HA -0.24 0.04 0.49 -0.75 4.56 4.10 1imlA23 TYR 56 HB2 -0.01 0.05 -0.16 -0.04 3.06 2.90 1imlA23 TYR 56 HB3 -0.17 0.16 0.02 -0.04 2.98 2.95 1imlA23 TYR 56 HD2 -0.01 0.00 -0.38 -0.04 7.15 6.73 1imlA23 TYR 56 HE2 0.08 0.03 -0.23 -0.04 6.85 6.69 1imlA23 SER 57 H -0.11 0.16 -0.09 -0.55 8.46 7.87 1imlA23 SER 57 HA 0.07 0.19 0.32 -0.75 4.49 4.32 1imlA23 SER 57 HB2 -0.26 -0.05 0.11 -0.04 3.95 3.71 1imlA23 SER 57 HB3 0.08 0.00 0.10 -0.04 3.93 4.07 1imlA23 ALA 58 H -0.08 0.15 -0.67 -0.55 8.40 7.26 1imlA23 ALA 58 HA -0.05 0.06 0.44 -0.75 4.34 4.03 1imlA23 ALA 58 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.31 1imlA23 MET 59 H -0.31 0.42 -0.04 -0.55 8.47 7.99 1imlA23 MET 59 HA -0.38 0.03 0.49 -0.75 4.52 3.91 1imlA23 MET 59 HB2 -0.59 0.25 0.23 -0.04 2.15 2.00 1imlA23 MET 59 HB3 -1.43 -0.01 -0.05 -0.04 2.03 0.49 1imlA23 MET 59 HG2 -0.36 -0.03 0.04 -0.04 2.63 2.24 1imlA23 MET 59 HG3 -0.47 -0.03 -0.00 -0.04 2.56 2.02 1imlA23 MET 59 HE3 -0.19 -0.01 0.02 -0.04 2.10 1.89 1imlA23 PHE 60 H -0.53 0.69 0.01 -0.55 8.34 7.96 1imlA23 PHE 60 HA -0.24 0.10 0.80 -0.75 4.62 4.53 1imlA23 PHE 60 HB2 -0.74 0.00 0.13 -0.04 3.15 2.51 1imlA23 PHE 60 HB3 -0.28 -0.03 -0.01 -0.04 3.06 2.70 1imlA23 PHE 60 HD2 -0.49 0.01 0.00 -0.04 7.28 6.76 1imlA23 PHE 60 HE2 -0.37 0.02 -0.04 -0.04 7.38 6.94 1imlA23 PHE 60 HZ -0.27 0.03 -0.05 -0.04 7.32 6.98 1imlA23 GLY 61 H -0.01 0.09 -0.15 -0.55 8.43 7.82 1imlA23 GLY 61 HA2 0.06 0.00 0.35 -0.51 4.01 3.91 1imlA23 GLY 61 HA3 0.03 0.17 0.35 -0.51 4.01 4.05 1imlA23 PRO 62 HA 0.02 0.04 0.29 -0.51 4.44 4.28 1imlA23 PRO 62 HB2 -0.02 0.04 0.08 -0.04 2.28 2.34 1imlA23 PRO 62 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1imlA23 PRO 62 HG2 -0.05 0.22 0.16 -0.04 2.03 2.32 1imlA23 PRO 62 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 1imlA23 PRO 62 HD2 -0.07 0.08 -0.14 -0.04 3.68 3.51 1imlA23 PRO 62 HD3 -0.03 0.41 -0.01 -0.04 3.65 3.98 1imlA23 LYS 63 H 0.01 -0.03 -0.66 -0.55 8.42 7.18 1imlA23 LYS 63 HA 0.01 0.03 0.12 -0.75 4.32 3.72 1imlA23 LYS 63 HB2 0.05 0.04 0.10 -0.04 1.87 2.02 1imlA23 LYS 63 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 1imlA23 LYS 63 HG2 0.07 -0.16 -0.06 -0.04 1.46 1.26 1imlA23 LYS 63 HG3 0.10 0.10 -0.14 -0.04 1.46 1.48 1imlA23 LYS 63 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.71 1imlA23 LYS 63 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.65 1imlA23 LYS 63 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.01 1imlA23 LYS 63 HE3 0.18 -0.06 -0.04 -0.04 2.99 3.03 1imlA23 GLY 64 H 0.05 0.27 -0.53 -0.55 8.43 7.68 1imlA23 GLY 64 HA2 0.07 -0.08 0.33 -0.51 4.01 3.81 1imlA23 GLY 64 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 1imlA23 PHE 65 H 0.13 0.04 0.04 -0.55 8.34 7.99 1imlA23 PHE 65 HA 0.01 0.13 0.52 -0.75 4.62 4.53 1imlA23 PHE 65 HB2 0.02 0.04 -0.26 -0.04 3.15 2.91 1imlA23 PHE 65 HB3 0.02 -0.01 0.05 -0.04 3.06 3.08 1imlA23 PHE 65 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 1imlA23 PHE 65 HE2 0.01 -0.03 0.00 -0.04 7.38 7.33 1imlA23 PHE 65 HZ 0.01 -0.03 0.01 -0.04 7.32 7.26 1imlA23 GLY 66 H 0.20 0.26 0.24 -0.55 8.43 8.58 1imlA23 GLY 66 HA2 0.09 0.04 0.33 -0.51 4.01 3.96 1imlA23 GLY 66 HA3 0.14 0.12 0.47 -0.51 4.01 4.23 1imlA23 ARG 67 H 0.06 0.14 0.18 -0.55 8.46 8.29 1imlA23 ARG 67 HA 0.05 0.17 0.89 -0.75 4.34 4.69 1imlA23 ARG 67 HB2 0.04 -0.03 0.11 -0.04 1.90 1.97 1imlA23 ARG 67 HB3 0.03 0.14 0.11 -0.04 1.80 2.04 1imlA23 ARG 67 HG2 0.04 0.03 0.08 -0.04 1.67 1.78 1imlA23 ARG 67 HG3 0.04 -0.01 -0.05 -0.04 1.67 1.61 1imlA23 ARG 67 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 1imlA23 ARG 67 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 1imlA23 GLY 68 H 0.03 0.09 0.16 -0.55 8.43 8.16 1imlA23 GLY 68 HA2 0.02 0.09 0.48 -0.51 4.01 4.09 1imlA23 GLY 68 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 1imlA23 GLY 69 H 0.01 0.07 0.13 -0.55 8.43 8.10 1imlA23 GLY 69 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1imlA23 GLY 69 HA3 0.01 0.16 0.60 -0.51 4.01 4.27 1imlA23 ALA 70 H 0.00 -0.02 0.10 -0.55 8.40 7.94 1imlA23 ALA 70 HA -0.01 0.15 0.47 -0.75 4.34 4.19 1imlA23 ALA 70 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1imlA23 GLU 71 H -0.04 0.18 0.01 -0.55 8.60 8.21 1imlA23 GLU 71 HA -0.10 0.19 0.84 -0.75 4.29 4.47 1imlA23 GLU 71 HB2 -0.04 0.02 0.00 -0.04 2.09 2.04 1imlA23 GLU 71 HB3 -0.05 0.01 0.22 -0.04 1.99 2.13 1imlA23 GLU 71 HG2 -0.08 -0.02 0.04 -0.04 2.34 2.24 1imlA23 GLU 71 HG3 -0.08 0.02 0.05 -0.04 2.34 2.28 1imlA23 SER 72 H -0.16 0.27 -0.20 -0.55 8.46 7.82 1imlA23 SER 72 HA -0.18 -0.01 0.36 -0.75 4.49 3.91 1imlA23 SER 72 HB2 -0.06 -0.02 -0.46 -0.04 3.95 3.36 1imlA23 SER 72 HB3 -0.06 -0.00 -0.15 -0.04 3.93 3.68 1imlA23 HIS 73 H -0.43 0.16 0.06 -0.55 8.41 7.66 1imlA23 HIS 73 HA -0.09 0.12 0.23 -0.75 4.63 4.14 1imlA23 HIS 73 HB2 -0.08 -0.04 0.02 -0.04 3.26 3.12 1imlA23 HIS 73 HB3 -0.09 0.07 0.01 -0.04 3.20 3.15 1imlA23 HIS 73 HD2 -0.03 0.01 0.00 -0.04 6.97 6.91 1imlA23 HIS 73 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 1imlA23 THR 74 H -0.10 -0.04 -0.15 -0.55 8.28 7.44 1imlA23 THR 74 HA -0.47 0.13 0.40 -0.75 4.39 3.69 1imlA23 THR 74 HB 0.07 0.05 -0.00 -0.04 4.32 4.39 1imlA23 THR 74 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1imlA23 PHE 75 H -0.02 -0.09 -0.04 -0.55 8.34 7.64 1imlA23 PHE 75 HA -0.00 0.22 0.55 -0.75 4.62 4.64 1imlA23 PHE 75 HB2 -0.02 -0.18 0.01 -0.04 3.15 2.92 1imlA23 PHE 75 HB3 -0.02 0.05 -0.08 -0.04 3.06 2.98 1imlA23 PHE 75 HD2 -0.00 -0.07 -0.06 -0.04 7.28 7.11 1imlA23 PHE 75 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.32 1imlA23 PHE 75 HZ 0.01 -0.03 0.01 -0.04 7.32 7.28 1imlA23 LYS 76 H 0.19 0.07 0.03 -0.55 8.42 8.15 1imlA23 LYS 76 HA 0.03 0.29 0.67 -0.75 4.32 4.56 1imlA23 LYS 76 HB2 0.01 0.05 0.07 -0.04 1.87 1.95 1imlA23 LYS 76 HB3 0.03 0.05 0.00 -0.04 1.79 1.84 1imlA23 LYS 76 HG2 0.02 0.05 0.02 -0.04 1.46 1.50 1imlA23 LYS 76 HG3 0.08 -0.09 0.08 -0.04 1.46 1.49 1imlA23 LYS 76 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1imlA23 LYS 76 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1imlA23 LYS 76 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1imlA23 LYS 76 HE3 0.01 0.01 0.01 -0.04 2.99 2.97