============================================================================= 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 20.168 7.186 -5.407 -99.200 -91.000 PHE 12 1.000 19.968 9.568 -1.489 -99.200 -91.000 TRP 23 1.040 6.248 3.473 1.218 -99.200 -91.000 TRP6 23 1.020 5.081 1.446 1.483 -99.200 -91.000 HIS 24 0.900 12.058 0.785 -4.131 -99.200 -91.000 HIS 42 0.900 0.101 5.257 -0.006 -99.200 -91.000 HIS 45 0.900 -3.065 -6.943 3.383 -99.200 -91.000 TYR 50 0.840 -3.620 -3.062 -3.574 -99.200 -91.000 HIS 53 0.900 -12.121 4.998 1.011 -99.200 -91.000 TYR 56 0.840 -6.822 -0.386 2.927 -99.200 -91.000 PHE 60 1.000 -5.781 -5.365 0.481 -99.200 -91.000 PHE 65 1.000 -14.238 -18.039 5.578 -99.200 -91.000 HIS 73 0.900 -22.067 -8.060 3.302 -99.200 -91.000 PHE 75 1.000 -24.093 -5.064 12.412 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA24 PRO 1 HA -0.12 -0.11 0.28 -0.51 4.44 3.98 1imlA24 PRO 1 HB2 -0.09 0.03 0.19 -0.04 2.28 2.38 1imlA24 PRO 1 HB3 -0.07 -0.05 0.07 -0.04 2.02 1.94 1imlA24 PRO 1 HG2 -0.04 0.00 0.05 -0.04 2.03 2.00 1imlA24 PRO 1 HG3 -0.03 -0.00 0.04 -0.04 2.03 2.00 1imlA24 PRO 1 HD2 -0.04 -0.01 0.00 -0.04 3.68 3.60 1imlA24 PRO 1 HD3 -0.04 0.02 0.03 -0.04 3.65 3.62 1imlA24 LYS 2 H -0.16 0.20 0.17 -0.55 8.42 8.07 1imlA24 LYS 2 HA -0.11 -0.00 1.05 -0.75 4.32 4.51 1imlA24 LYS 2 HB2 -0.09 0.15 0.02 -0.04 1.87 1.91 1imlA24 LYS 2 HB3 -0.07 -0.03 -0.01 -0.04 1.79 1.65 1imlA24 LYS 2 HG2 -0.12 -0.09 0.10 -0.04 1.46 1.31 1imlA24 LYS 2 HG3 -0.12 0.03 -0.06 -0.04 1.46 1.26 1imlA24 LYS 2 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.55 1imlA24 LYS 2 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 1imlA24 LYS 2 HE2 -0.08 -0.00 -0.00 -0.04 2.99 2.86 1imlA24 LYS 2 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1imlA24 CYS 3 H -0.11 0.40 0.17 -0.55 8.50 8.41 1imlA24 CYS 3 HA -0.33 0.29 0.39 -0.75 4.58 4.18 1imlA24 CYS 3 HB2 -0.26 0.09 0.01 -0.04 2.97 2.78 1imlA24 CYS 3 HB3 0.07 -0.27 0.20 -0.04 2.97 2.93 1imlA24 PRO 4 HA -0.24 0.13 0.45 -0.51 4.44 4.28 1imlA24 PRO 4 HB2 -0.53 -0.04 -0.11 -0.04 2.28 1.56 1imlA24 PRO 4 HB3 -0.47 0.04 0.10 -0.04 2.02 1.65 1imlA24 PRO 4 HG2 -4.36 -0.02 -0.05 -0.04 2.03 -2.44 1imlA24 PRO 4 HG3 -1.16 0.09 0.06 -0.04 2.03 0.99 1imlA24 PRO 4 HD2 -1.07 -0.12 0.16 -0.04 3.68 2.61 1imlA24 PRO 4 HD3 -0.94 0.61 0.41 -0.04 3.65 3.69 1imlA24 LYS 5 H 0.09 -0.10 -0.52 -0.55 8.42 7.33 1imlA24 LYS 5 HA 0.21 0.19 0.70 -0.75 4.32 4.66 1imlA24 LYS 5 HB2 0.47 -0.08 0.02 -0.04 1.87 2.24 1imlA24 LYS 5 HB3 0.23 -0.09 0.03 -0.04 1.79 1.92 1imlA24 LYS 5 HG2 0.18 0.07 -0.13 -0.04 1.46 1.54 1imlA24 LYS 5 HG3 0.16 0.02 -0.09 -0.04 1.46 1.52 1imlA24 LYS 5 HD2 0.11 0.10 0.00 -0.04 1.69 1.86 1imlA24 LYS 5 HD3 0.13 -0.08 -0.03 -0.04 1.68 1.67 1imlA24 LYS 5 HE2 0.10 -0.01 -0.10 -0.04 2.99 2.94 1imlA24 LYS 5 HE3 0.13 -0.04 -0.57 -0.04 2.99 2.47 1imlA24 CYS 6 H 0.17 -0.06 0.01 -0.55 8.50 8.08 1imlA24 CYS 6 HA 0.08 0.27 0.65 -0.75 4.58 4.83 1imlA24 CYS 6 HB2 0.06 0.07 0.05 -0.04 2.97 3.12 1imlA24 CYS 6 HB3 0.12 0.03 0.00 -0.04 2.97 3.07 1imlA24 ASP 7 H 0.05 0.08 -0.15 -0.55 8.40 7.83 1imlA24 ASP 7 HA -0.01 0.17 0.28 -0.75 4.63 4.32 1imlA24 ASP 7 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.65 1imlA24 ASP 7 HB3 -0.00 0.03 -0.21 -0.04 2.70 2.48 1imlA24 LYS 8 H 0.13 -0.10 -0.00 -0.55 8.42 7.89 1imlA24 LYS 8 HA 0.04 0.27 0.88 -0.75 4.32 4.76 1imlA24 LYS 8 HB2 0.09 -0.01 -0.04 -0.04 1.87 1.88 1imlA24 LYS 8 HB3 0.22 0.06 -0.02 -0.04 1.79 2.01 1imlA24 LYS 8 HG2 -0.04 0.01 0.05 -0.04 1.46 1.43 1imlA24 LYS 8 HG3 0.02 -0.11 0.17 -0.04 1.46 1.50 1imlA24 LYS 8 HD2 0.01 0.10 0.15 -0.04 1.69 1.92 1imlA24 LYS 8 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1imlA24 LYS 8 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 1imlA24 LYS 8 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 1imlA24 GLU 9 H 0.06 0.21 0.17 -0.55 8.60 8.50 1imlA24 GLU 9 HA -0.01 0.14 1.04 -0.75 4.29 4.70 1imlA24 GLU 9 HB2 0.01 -0.01 -0.14 -0.04 2.09 1.90 1imlA24 GLU 9 HB3 -0.02 0.12 0.02 -0.04 1.99 2.06 1imlA24 GLU 9 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.08 1imlA24 GLU 9 HG3 0.00 -0.01 0.00 -0.04 2.34 2.29 1imlA24 VAL 10 H -0.04 0.66 0.20 -0.55 8.24 8.51 1imlA24 VAL 10 HA 0.28 0.05 0.15 -0.75 4.13 3.85 1imlA24 VAL 10 HB -0.14 0.11 -0.13 -0.04 2.12 1.92 1imlA24 VAL 10 HG13 -0.04 0.04 -0.25 -0.04 0.97 0.67 1imlA24 VAL 10 HG23 -0.72 -0.04 -0.45 -0.04 0.95 -0.31 1imlA24 TYR 11 H 0.20 0.12 0.14 -0.55 8.29 8.20 1imlA24 TYR 11 HA -0.44 0.14 0.74 -0.75 4.56 4.24 1imlA24 TYR 11 HB2 -0.08 0.08 0.09 -0.04 3.06 3.11 1imlA24 TYR 11 HB3 -0.02 -0.03 -0.03 -0.04 2.98 2.85 1imlA24 TYR 11 HD2 -0.13 0.03 -0.02 -0.04 7.15 6.99 1imlA24 TYR 11 HE2 0.19 0.04 0.02 -0.04 6.85 7.06 1imlA24 PHE 12 H -1.67 0.16 0.06 -0.55 8.34 6.34 1imlA24 PHE 12 HA -0.13 0.13 -0.06 -0.75 4.62 3.81 1imlA24 PHE 12 HB2 -0.33 -0.13 0.24 -0.04 3.15 2.88 1imlA24 PHE 12 HB3 -0.17 0.07 0.10 -0.04 3.06 3.03 1imlA24 PHE 12 HD2 -0.67 -0.01 0.07 -0.04 7.28 6.62 1imlA24 PHE 12 HE2 -0.09 0.03 0.04 -0.04 7.38 7.31 1imlA24 PHE 12 HZ -0.01 0.03 0.03 -0.04 7.32 7.33 1imlA24 ALA 13 H 0.03 0.12 0.10 -0.55 8.40 8.10 1imlA24 ALA 13 HA 0.07 0.09 -0.13 -0.75 4.34 3.62 1imlA24 ALA 13 HB3 0.11 0.01 0.13 -0.04 1.41 1.61 1imlA24 GLU 14 H 0.11 0.15 -0.83 -0.55 8.60 7.48 1imlA24 GLU 14 HA 0.11 0.11 0.65 -0.75 4.29 4.41 1imlA24 GLU 14 HB2 0.19 0.18 -0.00 -0.04 2.09 2.42 1imlA24 GLU 14 HB3 0.20 -0.13 0.20 -0.04 1.99 2.22 1imlA24 GLU 14 HG2 0.20 -0.09 -0.20 -0.04 2.34 2.21 1imlA24 GLU 14 HG3 0.17 -0.03 -0.04 -0.04 2.34 2.40 1imlA24 ARG 15 H 0.07 0.38 -0.04 -0.55 8.46 8.32 1imlA24 ARG 15 HA 0.06 0.30 0.62 -0.75 4.34 4.57 1imlA24 ARG 15 HB2 0.04 -0.12 -0.07 -0.04 1.90 1.70 1imlA24 ARG 15 HB3 0.03 0.11 -0.00 -0.04 1.80 1.90 1imlA24 ARG 15 HG2 0.06 -0.01 -0.00 -0.04 1.67 1.67 1imlA24 ARG 15 HG3 0.05 -0.12 -0.30 -0.04 1.67 1.26 1imlA24 ARG 15 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.17 1imlA24 ARG 15 HD3 0.08 -0.12 -0.10 -0.04 3.22 3.04 1imlA24 VAL 16 H 0.12 0.32 0.28 -0.55 8.24 8.41 1imlA24 VAL 16 HA 0.06 0.11 0.37 -0.75 4.13 3.92 1imlA24 VAL 16 HB -0.04 -0.01 0.06 -0.04 2.12 2.09 1imlA24 VAL 16 HG13 0.00 0.05 -0.26 -0.04 0.97 0.71 1imlA24 VAL 16 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.51 1imlA24 THR 17 H 0.09 0.18 0.10 -0.55 8.28 8.10 1imlA24 THR 17 HA 0.26 0.25 0.93 -0.75 4.39 5.08 1imlA24 THR 17 HB 0.09 -0.01 -0.02 -0.04 4.32 4.34 1imlA24 THR 17 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 1imlA24 SER 18 H 0.33 0.50 0.08 -0.55 8.46 8.83 1imlA24 SER 18 HA 0.21 -0.02 0.36 -0.75 4.49 4.28 1imlA24 SER 18 HB2 0.27 0.22 0.07 -0.04 3.95 4.47 1imlA24 SER 18 HB3 0.46 0.02 -0.11 -0.04 3.93 4.25 1imlA24 LEU 19 H 0.14 0.17 0.14 -0.55 8.37 8.27 1imlA24 LEU 19 HA 0.06 0.05 0.29 -0.75 4.35 4.01 1imlA24 LEU 19 HB2 0.26 0.15 -0.46 -0.04 1.64 1.55 1imlA24 LEU 19 HB3 0.07 0.05 0.16 -0.04 1.64 1.88 1imlA24 LEU 19 HG 0.12 0.05 -0.03 -0.04 1.64 1.74 1imlA24 LEU 19 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1imlA24 LEU 19 HD23 0.16 -0.01 -0.08 -0.04 0.89 0.91 1imlA24 GLY 20 H 0.08 0.01 -0.22 -0.55 8.43 7.75 1imlA24 GLY 20 HA2 0.02 -0.03 0.22 -0.51 4.01 3.71 1imlA24 GLY 20 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 1imlA24 LYS 21 H 0.01 0.35 -0.43 -0.55 8.42 7.80 1imlA24 LYS 21 HA -0.11 0.06 0.56 -0.75 4.32 4.08 1imlA24 LYS 21 HB2 -0.25 0.05 -0.01 -0.04 1.87 1.63 1imlA24 LYS 21 HB3 -0.39 0.12 0.16 -0.04 1.79 1.64 1imlA24 LYS 21 HG2 -0.11 0.10 -0.03 -0.04 1.46 1.38 1imlA24 LYS 21 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.30 1imlA24 LYS 21 HD2 -0.12 -0.02 0.13 -0.04 1.69 1.64 1imlA24 LYS 21 HD3 -0.15 -0.20 0.24 -0.04 1.68 1.53 1imlA24 LYS 21 HE2 -0.07 -0.08 0.19 -0.04 2.99 2.99 1imlA24 LYS 21 HE3 -0.07 0.16 0.22 -0.04 2.99 3.27 1imlA24 ASP 22 H -0.19 0.05 0.13 -0.55 8.40 7.85 1imlA24 ASP 22 HA 0.08 0.22 0.86 -0.75 4.63 5.04 1imlA24 ASP 22 HB2 -0.11 -0.04 -0.15 -0.04 2.71 2.38 1imlA24 ASP 22 HB3 0.01 0.02 0.07 -0.04 2.70 2.77 1imlA24 TRP 23 H 0.24 0.56 0.35 -0.55 7.97 8.56 1imlA24 TRP 23 HA -0.25 0.06 0.80 -0.75 4.62 4.48 1imlA24 TRP 23 HB2 -0.09 0.00 -0.29 -0.04 3.23 2.81 1imlA24 TRP 23 HB3 -0.10 -0.10 -0.04 -0.04 3.23 2.95 1imlA24 TRP 23 HD1 -0.05 0.11 -0.40 -0.04 7.22 6.84 1imlA24 TRP 23 HE1 0.02 0.10 0.02 -0.04 10.20 10.29 1imlA24 TRP 23 HE3 -0.05 -0.12 -0.08 -0.04 7.59 7.29 1imlA24 TRP 23 HZ2 0.02 -0.01 -0.16 -0.04 7.44 7.25 1imlA24 TRP 23 HZ3 -0.03 0.03 -0.30 -0.04 7.13 6.79 1imlA24 TRP 23 HH2 -0.02 0.00 -0.13 -0.04 7.19 7.00 1imlA24 HIS 24 H 0.04 0.04 0.12 -0.55 8.41 8.07 1imlA24 HIS 24 HA 0.09 0.52 0.65 -0.75 4.63 5.13 1imlA24 HIS 24 HB2 0.09 -0.10 0.04 -0.04 3.26 3.25 1imlA24 HIS 24 HB3 0.06 0.08 -0.03 -0.04 3.20 3.27 1imlA24 HIS 24 HD2 0.05 0.12 -0.13 -0.04 6.97 6.97 1imlA24 HIS 24 HE1 0.02 -0.14 -0.18 -0.04 7.75 7.40 1imlA24 ARG 25 H 0.14 0.70 0.24 -0.55 8.46 8.99 1imlA24 ARG 25 HA 0.03 0.04 -0.04 -0.75 4.34 3.61 1imlA24 ARG 25 HB2 0.04 -0.01 0.00 -0.04 1.90 1.90 1imlA24 ARG 25 HB3 0.04 0.07 -0.03 -0.04 1.80 1.84 1imlA24 ARG 25 HG2 0.08 0.00 0.13 -0.04 1.67 1.84 1imlA24 ARG 25 HG3 0.10 -0.06 0.25 -0.04 1.67 1.92 1imlA24 ARG 25 HD2 0.06 -0.05 0.06 -0.04 3.22 3.25 1imlA24 ARG 25 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 1imlA24 PRO 26 HA 0.03 0.10 0.32 -0.51 4.44 4.37 1imlA24 PRO 26 HB2 0.04 0.05 -0.15 -0.04 2.28 2.17 1imlA24 PRO 26 HB3 0.03 0.04 0.04 -0.04 2.02 2.08 1imlA24 PRO 26 HG2 0.05 -0.00 -0.05 -0.04 2.03 1.98 1imlA24 PRO 26 HG3 0.03 0.05 0.02 -0.04 2.03 2.09 1imlA24 PRO 26 HD2 0.14 -0.02 -0.01 -0.04 3.68 3.74 1imlA24 PRO 26 HD3 0.06 0.12 0.14 -0.04 3.65 3.93 1imlA24 CYS 27 H 0.11 0.18 -0.56 -0.55 8.50 7.68 1imlA24 CYS 27 HA 0.08 0.11 0.45 -0.75 4.58 4.47 1imlA24 CYS 27 HB2 0.21 0.05 0.12 -0.04 2.97 3.31 1imlA24 CYS 27 HB3 0.17 -0.04 -0.13 -0.04 2.97 2.93 1imlA24 LEU 28 H -0.05 0.46 -0.12 -0.55 8.37 8.12 1imlA24 LEU 28 HA -0.32 0.02 0.58 -0.75 4.35 3.87 1imlA24 LEU 28 HB2 -0.38 -0.02 -0.00 -0.04 1.64 1.20 1imlA24 LEU 28 HB3 -0.29 0.07 0.11 -0.04 1.64 1.49 1imlA24 LEU 28 HG -0.89 -0.04 -0.09 -0.04 1.64 0.58 1imlA24 LEU 28 HD13 -1.56 -0.01 -0.14 -0.04 0.93 -0.82 1imlA24 LEU 28 HD23 -0.68 -0.00 -0.13 -0.04 0.89 0.04 1imlA24 LYS 29 H -0.04 0.56 0.24 -0.55 8.42 8.62 1imlA24 LYS 29 HA -0.02 -0.02 0.61 -0.75 4.32 4.13 1imlA24 LYS 29 HB2 -0.01 0.08 -0.29 -0.04 1.87 1.62 1imlA24 LYS 29 HB3 0.02 0.08 -0.07 -0.04 1.79 1.79 1imlA24 LYS 29 HG2 0.01 -0.06 -0.25 -0.04 1.46 1.12 1imlA24 LYS 29 HG3 0.00 -0.09 -0.32 -0.04 1.46 1.01 1imlA24 LYS 29 HD2 0.02 0.07 -0.13 -0.04 1.69 1.60 1imlA24 LYS 29 HD3 0.01 -0.01 -0.22 -0.04 1.68 1.42 1imlA24 LYS 29 HE2 0.00 -0.09 -0.14 -0.04 2.99 2.72 1imlA24 LYS 29 HE3 0.01 0.03 -0.05 -0.04 2.99 2.93 1imlA24 CYS 30 H 0.03 0.53 0.18 -0.55 8.50 8.69 1imlA24 CYS 30 HA 0.22 0.10 0.84 -0.75 4.58 4.99 1imlA24 CYS 30 HB2 0.05 0.14 0.23 -0.04 2.97 3.34 1imlA24 CYS 30 HB3 -0.00 -0.23 0.24 -0.04 2.97 2.93 1imlA24 GLU 31 H 0.04 0.29 0.21 -0.55 8.60 8.60 1imlA24 GLU 31 HA -0.04 0.18 0.23 -0.75 4.29 3.91 1imlA24 GLU 31 HB2 0.29 0.06 0.13 -0.04 2.09 2.53 1imlA24 GLU 31 HB3 -0.05 0.01 0.12 -0.04 1.99 2.03 1imlA24 GLU 31 HG2 0.10 0.01 0.03 -0.04 2.34 2.44 1imlA24 GLU 31 HG3 0.03 -0.00 -0.02 -0.04 2.34 2.31 1imlA24 LYS 32 H -0.24 -0.16 -0.56 -0.55 8.42 6.91 1imlA24 LYS 32 HA -0.22 0.29 0.87 -0.75 4.32 4.51 1imlA24 LYS 32 HB2 -0.42 -0.05 0.05 -0.04 1.87 1.41 1imlA24 LYS 32 HB3 -0.17 -0.11 0.14 -0.04 1.79 1.61 1imlA24 LYS 32 HG2 -0.22 0.11 0.07 -0.04 1.46 1.37 1imlA24 LYS 32 HG3 -0.24 0.01 0.02 -0.04 1.46 1.20 1imlA24 LYS 32 HD2 -0.12 0.05 -0.02 -0.04 1.69 1.56 1imlA24 LYS 32 HD3 -0.10 -0.09 -0.04 -0.04 1.68 1.41 1imlA24 LYS 32 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.87 1imlA24 LYS 32 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 1imlA24 CYS 33 H -0.10 -0.07 0.07 -0.55 8.50 7.85 1imlA24 CYS 33 HA -0.05 0.26 0.35 -0.75 4.58 4.39 1imlA24 CYS 33 HB2 -0.03 0.09 -0.03 -0.04 2.97 2.96 1imlA24 CYS 33 HB3 -0.04 -0.02 -0.04 -0.04 2.97 2.83 1imlA24 GLY 34 H -0.04 0.01 0.02 -0.55 8.43 7.88 1imlA24 GLY 34 HA2 -0.01 0.24 0.22 -0.51 4.01 3.95 1imlA24 GLY 34 HA3 -0.02 0.11 0.22 -0.51 4.01 3.82 1imlA24 LYS 35 H -0.00 -0.05 0.10 -0.55 8.42 7.91 1imlA24 LYS 35 HA -0.00 0.21 0.93 -0.75 4.32 4.71 1imlA24 LYS 35 HB2 0.00 0.12 0.07 -0.04 1.87 2.03 1imlA24 LYS 35 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 1imlA24 LYS 35 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1imlA24 LYS 35 HG3 0.02 -0.17 0.12 -0.04 1.46 1.38 1imlA24 LYS 35 HD2 0.03 -0.13 -0.06 -0.04 1.69 1.50 1imlA24 LYS 35 HD3 0.01 0.22 -0.19 -0.04 1.68 1.68 1imlA24 LYS 35 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 1imlA24 LYS 35 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1imlA24 THR 36 H -0.00 0.17 0.12 -0.55 8.28 8.02 1imlA24 THR 36 HA -0.02 0.07 0.74 -0.75 4.39 4.43 1imlA24 THR 36 HB -0.01 -0.05 0.13 -0.04 4.32 4.35 1imlA24 THR 36 HG23 -0.02 0.07 0.01 -0.04 1.22 1.25 1imlA24 LEU 37 H -0.06 0.51 0.26 -0.55 8.37 8.54 1imlA24 LEU 37 HA -0.01 0.07 0.39 -0.75 4.35 4.05 1imlA24 LEU 37 HB2 -0.21 0.18 -0.06 -0.04 1.64 1.52 1imlA24 LEU 37 HB3 -0.03 -0.18 0.00 -0.04 1.64 1.39 1imlA24 LEU 37 HG -0.02 0.07 -0.13 -0.04 1.64 1.52 1imlA24 LEU 37 HD13 -0.04 -0.06 -0.53 -0.04 0.93 0.25 1imlA24 LEU 37 HD23 0.06 -0.04 -0.31 -0.04 0.89 0.56 1imlA24 THR 38 H 0.02 -0.02 0.08 -0.55 8.28 7.81 1imlA24 THR 38 HA -0.01 0.28 0.77 -0.75 4.39 4.68 1imlA24 THR 38 HB 0.02 -0.04 -0.15 -0.04 4.32 4.12 1imlA24 THR 38 HG23 0.01 0.04 0.03 -0.04 1.22 1.26 1imlA24 SER 39 H 0.01 0.20 0.10 -0.55 8.46 8.22 1imlA24 SER 39 HA 0.03 0.08 0.54 -0.75 4.49 4.39 1imlA24 SER 39 HB2 0.02 0.01 0.22 -0.04 3.95 4.16 1imlA24 SER 39 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 1imlA24 GLY 40 H 0.12 0.38 0.45 -0.55 8.43 8.83 1imlA24 GLY 40 HA2 -0.01 -0.01 0.29 -0.51 4.01 3.77 1imlA24 GLY 40 HA3 0.01 0.09 0.40 -0.51 4.01 4.00 1imlA24 GLY 41 H 0.11 0.06 0.02 -0.55 8.43 8.08 1imlA24 GLY 41 HA2 -0.00 0.26 0.73 -0.51 4.01 4.49 1imlA24 GLY 41 HA3 0.03 0.00 0.30 -0.51 4.01 3.83 1imlA24 HIS 42 H 0.12 -0.08 0.12 -0.55 8.41 8.02 1imlA24 HIS 42 HA -0.02 -0.05 0.69 -0.75 4.63 4.49 1imlA24 HIS 42 HB2 -0.10 0.17 0.09 -0.04 3.26 3.39 1imlA24 HIS 42 HB3 -0.09 -0.09 -0.06 -0.04 3.20 2.92 1imlA24 HIS 42 HD2 -0.12 -0.11 0.15 -0.04 6.97 6.85 1imlA24 HIS 42 HE1 -0.46 0.01 -0.14 -0.04 7.75 7.11 1imlA24 ALA 43 H 0.03 0.57 0.28 -0.55 8.40 8.73 1imlA24 ALA 43 HA -0.47 0.03 0.26 -0.75 4.34 3.40 1imlA24 ALA 43 HB3 -0.62 0.04 -0.01 -0.04 1.41 0.78 1imlA24 GLU 44 H -0.20 0.20 0.10 -0.55 8.60 8.16 1imlA24 GLU 44 HA -0.05 0.17 0.75 -0.75 4.29 4.41 1imlA24 GLU 44 HB2 0.14 0.06 -0.18 -0.04 2.09 2.07 1imlA24 GLU 44 HB3 -0.04 -0.07 -0.19 -0.04 1.99 1.65 1imlA24 GLU 44 HG2 0.01 -0.06 0.12 -0.04 2.34 2.37 1imlA24 GLU 44 HG3 0.13 0.04 -0.09 -0.04 2.34 2.38 1imlA24 HIS 45 H -0.04 0.59 0.14 -0.55 8.41 8.55 1imlA24 HIS 45 HA -0.19 0.16 0.76 -0.75 4.63 4.60 1imlA24 HIS 45 HB2 -1.61 -0.00 0.05 -0.04 3.26 1.66 1imlA24 HIS 45 HB3 -0.54 0.09 0.04 -0.04 3.20 2.75 1imlA24 HIS 45 HD2 0.01 0.08 -0.12 -0.04 6.97 6.90 1imlA24 HIS 45 HE1 -0.14 0.01 0.03 -0.04 7.75 7.61 1imlA24 GLU 46 H -1.46 0.12 0.04 -0.55 8.60 6.75 1imlA24 GLU 46 HA -0.20 -0.01 0.19 -0.75 4.29 3.52 1imlA24 GLU 46 HB2 -0.60 -0.01 0.20 -0.04 2.09 1.64 1imlA24 GLU 46 HB3 -0.21 0.07 0.15 -0.04 1.99 1.97 1imlA24 GLU 46 HG2 -0.31 -0.02 0.07 -0.04 2.34 2.05 1imlA24 GLU 46 HG3 -0.16 0.02 0.06 -0.04 2.34 2.22 1imlA24 GLY 47 H 0.01 0.04 0.25 -0.55 8.43 8.18 1imlA24 GLY 47 HA2 0.12 0.13 0.43 -0.51 4.01 4.18 1imlA24 GLY 47 HA3 0.03 0.08 0.49 -0.51 4.01 4.10 1imlA24 LYS 48 H 0.04 0.35 0.04 -0.55 8.42 8.29 1imlA24 LYS 48 HA 0.03 0.08 0.39 -0.75 4.32 4.07 1imlA24 LYS 48 HB2 0.11 0.11 -0.46 -0.04 1.87 1.58 1imlA24 LYS 48 HB3 -0.30 -0.16 0.03 -0.04 1.79 1.33 1imlA24 LYS 48 HG2 0.46 -0.12 0.00 -0.04 1.46 1.76 1imlA24 LYS 48 HG3 0.17 0.03 0.13 -0.04 1.46 1.75 1imlA24 LYS 48 HD2 0.17 0.11 0.05 -0.04 1.69 1.98 1imlA24 LYS 48 HD3 0.22 -0.10 0.03 -0.04 1.68 1.79 1imlA24 LYS 48 HE2 0.11 0.22 0.16 -0.04 2.99 3.45 1imlA24 LYS 48 HE3 0.11 -0.07 0.07 -0.04 2.99 3.06 1imlA24 PRO 49 HA -0.10 0.16 0.68 -0.51 4.44 4.67 1imlA24 PRO 49 HB2 -0.23 -0.04 -0.21 -0.04 2.28 1.76 1imlA24 PRO 49 HB3 -0.41 -0.03 -0.07 -0.04 2.02 1.47 1imlA24 PRO 49 HG2 -0.18 0.10 0.21 -0.04 2.03 2.11 1imlA24 PRO 49 HG3 -0.63 -0.02 -0.03 -0.04 2.03 1.31 1imlA24 PRO 49 HD2 0.01 0.22 0.19 -0.04 3.68 4.06 1imlA24 PRO 49 HD3 0.03 0.05 0.07 -0.04 3.65 3.76 1imlA24 TYR 50 H 0.11 0.88 0.40 -0.55 8.29 9.13 1imlA24 TYR 50 HA 0.05 0.12 0.91 -0.75 4.56 4.88 1imlA24 TYR 50 HB2 0.21 0.12 -0.18 -0.04 3.06 3.17 1imlA24 TYR 50 HB3 0.07 -0.24 0.10 -0.04 2.98 2.86 1imlA24 TYR 50 HD2 0.07 0.07 -0.09 -0.04 7.15 7.16 1imlA24 TYR 50 HE2 -0.27 0.06 -0.06 -0.04 6.85 6.53 1imlA24 CYS 51 H 0.17 0.04 0.15 -0.55 8.50 8.32 1imlA24 CYS 51 HA 0.10 0.10 0.29 -0.75 4.58 4.31 1imlA24 CYS 51 HB2 0.10 -0.20 0.03 -0.04 2.97 2.86 1imlA24 CYS 51 HB3 0.10 0.18 -0.21 -0.04 2.97 3.00 1imlA24 ASN 52 H 0.06 0.45 0.46 -0.55 8.53 8.96 1imlA24 ASN 52 HA -0.08 0.03 0.03 -0.75 4.76 3.99 1imlA24 ASN 52 HB2 -0.07 0.07 -0.28 -0.04 2.88 2.57 1imlA24 ASN 52 HB3 0.05 0.03 0.13 -0.04 2.79 2.97 1imlA24 ASN 52 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1imlA24 ASN 52 HD22 0.05 0.01 -0.03 -0.04 7.74 7.73 1imlA24 HIS 53 H 0.14 0.22 -0.07 -0.55 8.41 8.15 1imlA24 HIS 53 HA 0.10 -0.09 0.51 -0.75 4.63 4.39 1imlA24 HIS 53 HB2 0.03 0.01 -0.19 -0.04 3.26 3.08 1imlA24 HIS 53 HB3 0.04 0.04 -0.12 -0.04 3.20 3.11 1imlA24 HIS 53 HD2 0.04 -0.01 0.03 -0.04 6.97 6.99 1imlA24 HIS 53 HE1 0.05 0.00 0.00 -0.04 7.75 7.76 1imlA24 PRO 54 HA 0.26 0.15 0.34 -0.51 4.44 4.68 1imlA24 PRO 54 HB2 0.05 0.05 -0.17 -0.04 2.28 2.18 1imlA24 PRO 54 HB3 0.11 0.10 0.04 -0.04 2.02 2.23 1imlA24 PRO 54 HG2 0.02 0.05 -0.03 -0.04 2.03 2.03 1imlA24 PRO 54 HG3 0.05 0.09 0.06 -0.04 2.03 2.19 1imlA24 PRO 54 HD2 0.04 -0.08 -0.02 -0.04 3.68 3.58 1imlA24 PRO 54 HD3 0.06 0.21 0.46 -0.04 3.65 4.34 1imlA24 CYS 55 H 0.06 0.21 -0.21 -0.55 8.50 8.01 1imlA24 CYS 55 HA -0.04 0.11 0.15 -0.75 4.58 4.04 1imlA24 CYS 55 HB2 0.05 -0.05 0.14 -0.04 2.97 3.06 1imlA24 CYS 55 HB3 -0.12 0.05 0.08 -0.04 2.97 2.95 1imlA24 TYR 56 H 0.16 0.25 -0.35 -0.55 8.29 7.80 1imlA24 TYR 56 HA 0.25 0.02 0.34 -0.75 4.56 4.41 1imlA24 TYR 56 HB2 0.13 0.04 -0.14 -0.04 3.06 3.06 1imlA24 TYR 56 HB3 -0.06 0.13 0.04 -0.04 2.98 3.05 1imlA24 TYR 56 HD2 0.10 0.02 -0.22 -0.04 7.15 7.01 1imlA24 TYR 56 HE2 -0.06 0.01 -0.26 -0.04 6.85 6.50 1imlA24 SER 57 H -0.06 0.19 -0.02 -0.55 8.46 8.01 1imlA24 SER 57 HA -0.04 0.08 0.32 -0.75 4.49 4.10 1imlA24 SER 57 HB2 -0.82 -0.06 0.17 -0.04 3.95 3.21 1imlA24 SER 57 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1imlA24 ALA 58 H -0.05 0.35 -0.63 -0.55 8.40 7.53 1imlA24 ALA 58 HA -0.01 0.08 0.29 -0.75 4.34 3.96 1imlA24 ALA 58 HB3 -0.01 -0.05 -0.09 -0.04 1.41 1.22 1imlA24 MET 59 H -0.11 0.38 0.04 -0.55 8.47 8.24 1imlA24 MET 59 HA -0.11 0.13 0.56 -0.75 4.52 4.34 1imlA24 MET 59 HB2 -0.19 0.23 0.19 -0.04 2.15 2.34 1imlA24 MET 59 HB3 -0.29 -0.06 -0.05 -0.04 2.03 1.59 1imlA24 MET 59 HG2 -0.13 -0.01 0.01 -0.04 2.63 2.45 1imlA24 MET 59 HG3 -0.10 -0.00 -0.11 -0.04 2.56 2.30 1imlA24 MET 59 HE3 -0.11 -0.03 -0.01 -0.04 2.10 1.91 1imlA24 PHE 60 H -0.16 0.43 0.09 -0.55 8.34 8.16 1imlA24 PHE 60 HA -0.19 -0.03 0.33 -0.75 4.62 3.97 1imlA24 PHE 60 HB2 -0.57 0.22 0.21 -0.04 3.15 2.97 1imlA24 PHE 60 HB3 -0.48 -0.03 0.14 -0.04 3.06 2.65 1imlA24 PHE 60 HD2 -0.28 -0.01 -0.02 -0.04 7.28 6.93 1imlA24 PHE 60 HE2 -0.23 0.02 -0.02 -0.04 7.38 7.11 1imlA24 PHE 60 HZ 0.13 0.05 -0.05 -0.04 7.32 7.41 1imlA24 GLY 61 H -0.04 0.34 0.30 -0.55 8.43 8.48 1imlA24 GLY 61 HA2 -0.04 0.01 0.24 -0.51 4.01 3.72 1imlA24 GLY 61 HA3 -0.05 0.03 0.48 -0.51 4.01 3.96 1imlA24 PRO 62 HA -0.10 0.02 0.48 -0.51 4.44 4.33 1imlA24 PRO 62 HB2 -0.08 0.06 0.03 -0.04 2.28 2.25 1imlA24 PRO 62 HB3 -0.08 0.07 0.08 -0.04 2.02 2.06 1imlA24 PRO 62 HG2 -0.02 0.02 0.12 -0.04 2.03 2.10 1imlA24 PRO 62 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 1imlA24 PRO 62 HD2 -0.02 0.14 0.11 -0.04 3.68 3.87 1imlA24 PRO 62 HD3 0.05 -0.00 0.26 -0.04 3.65 3.91 1imlA24 LYS 63 H -0.11 0.14 0.02 -0.55 8.42 7.92 1imlA24 LYS 63 HA -0.19 0.03 0.39 -0.75 4.32 3.79 1imlA24 LYS 63 HB2 -0.26 0.03 -0.35 -0.04 1.87 1.25 1imlA24 LYS 63 HB3 -0.79 -0.09 0.26 -0.04 1.79 1.12 1imlA24 LYS 63 HG2 -0.63 0.01 -0.04 -0.04 1.46 0.76 1imlA24 LYS 63 HG3 -0.17 -0.01 0.04 -0.04 1.46 1.28 1imlA24 LYS 63 HD2 0.09 -0.01 -0.03 -0.04 1.69 1.70 1imlA24 LYS 63 HD3 -0.04 -0.02 -0.08 -0.04 1.68 1.50 1imlA24 LYS 63 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1imlA24 LYS 63 HE3 0.19 -0.01 -0.05 -0.04 2.99 3.09 1imlA24 GLY 64 H -0.43 0.42 0.28 -0.55 8.43 8.15 1imlA24 GLY 64 HA2 -0.21 -0.01 0.49 -0.51 4.01 3.77 1imlA24 GLY 64 HA3 -0.16 0.07 0.56 -0.51 4.01 3.97 1imlA24 PHE 65 H -0.04 0.40 0.22 -0.55 8.34 8.37 1imlA24 PHE 65 HA -0.00 0.26 0.74 -0.75 4.62 4.86 1imlA24 PHE 65 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 1imlA24 PHE 65 HB3 -0.00 0.01 0.22 -0.04 3.06 3.24 1imlA24 PHE 65 HD2 -0.01 0.03 0.00 -0.04 7.28 7.26 1imlA24 PHE 65 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1imlA24 PHE 65 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1imlA24 GLY 66 H 0.03 0.17 -0.31 -0.55 8.43 7.76 1imlA24 GLY 66 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 1imlA24 GLY 66 HA3 0.06 0.19 0.69 -0.51 4.01 4.44 1imlA24 ARG 67 H 0.07 0.34 -0.26 -0.55 8.46 8.05 1imlA24 ARG 67 HA 0.02 0.14 0.54 -0.75 4.34 4.29 1imlA24 ARG 67 HB2 0.04 -0.01 -0.07 -0.04 1.90 1.82 1imlA24 ARG 67 HB3 0.03 0.01 0.03 -0.04 1.80 1.82 1imlA24 ARG 67 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 1imlA24 ARG 67 HG3 0.02 0.01 -0.02 -0.04 1.67 1.65 1imlA24 ARG 67 HD2 0.06 0.03 0.05 -0.04 3.22 3.31 1imlA24 ARG 67 HD3 0.03 -0.00 0.02 -0.04 3.22 3.22 1imlA24 GLY 68 H 0.05 0.03 -0.26 -0.55 8.43 7.70 1imlA24 GLY 68 HA2 0.01 0.08 -0.02 -0.51 4.01 3.57 1imlA24 GLY 68 HA3 0.02 0.15 0.70 -0.51 4.01 4.37 1imlA24 GLY 69 H 0.02 0.26 0.07 -0.55 8.43 8.23 1imlA24 GLY 69 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 1imlA24 GLY 69 HA3 0.03 0.03 0.92 -0.51 4.01 4.48 1imlA24 ALA 70 H -0.07 0.07 0.09 -0.55 8.40 7.94 1imlA24 ALA 70 HA -0.08 -0.06 0.38 -0.75 4.34 3.82 1imlA24 ALA 70 HB3 -0.04 -0.01 -0.12 -0.04 1.41 1.19 1imlA24 GLU 71 H -0.09 0.08 0.10 -0.55 8.60 8.14 1imlA24 GLU 71 HA -0.08 0.04 0.33 -0.75 4.29 3.82 1imlA24 GLU 71 HB2 -0.05 0.17 0.43 -0.04 2.09 2.59 1imlA24 GLU 71 HB3 -0.05 0.07 0.11 -0.04 1.99 2.07 1imlA24 GLU 71 HG2 -0.06 0.05 0.03 -0.04 2.34 2.32 1imlA24 GLU 71 HG3 -0.07 -0.13 -0.15 -0.04 2.34 1.94 1imlA24 SER 72 H -0.08 0.18 0.06 -0.55 8.46 8.07 1imlA24 SER 72 HA -0.23 0.14 0.79 -0.75 4.49 4.44 1imlA24 SER 72 HB2 -0.05 0.00 -0.11 -0.04 3.95 3.75 1imlA24 SER 72 HB3 -0.07 0.02 -0.05 -0.04 3.93 3.79 1imlA24 HIS 73 H -0.55 0.24 0.11 -0.55 8.41 7.67 1imlA24 HIS 73 HA -0.05 0.16 0.87 -0.75 4.63 4.86 1imlA24 HIS 73 HB2 -0.05 -0.07 -0.07 -0.04 3.26 3.03 1imlA24 HIS 73 HB3 -0.03 0.05 -0.03 -0.04 3.20 3.15 1imlA24 HIS 73 HD2 -0.01 0.03 -0.09 -0.04 6.97 6.85 1imlA24 HIS 73 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.68 1imlA24 THR 74 H -0.06 0.14 0.10 -0.55 8.28 7.91 1imlA24 THR 74 HA -0.06 0.08 0.32 -0.75 4.39 3.98 1imlA24 THR 74 HB -1.01 -0.08 0.16 -0.04 4.32 3.36 1imlA24 THR 74 HG23 -0.37 0.01 -0.03 -0.04 1.22 0.78 1imlA24 PHE 75 H -0.48 0.19 0.06 -0.55 8.34 7.56 1imlA24 PHE 75 HA 0.06 0.11 0.24 -0.75 4.62 4.28 1imlA24 PHE 75 HB2 0.02 0.03 0.02 -0.04 3.15 3.18 1imlA24 PHE 75 HB3 0.03 0.11 0.17 -0.04 3.06 3.34 1imlA24 PHE 75 HD2 0.02 0.07 -0.16 -0.04 7.28 7.18 1imlA24 PHE 75 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1imlA24 PHE 75 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1imlA24 LYS 76 H 0.13 0.18 -0.02 -0.55 8.42 8.16 1imlA24 LYS 76 HA -0.02 0.13 0.24 -0.75 4.32 3.93 1imlA24 LYS 76 HB2 0.03 0.01 0.08 -0.04 1.87 1.94 1imlA24 LYS 76 HB3 0.01 0.03 0.06 -0.04 1.79 1.84 1imlA24 LYS 76 HG2 -0.17 0.00 -0.06 -0.04 1.46 1.18 1imlA24 LYS 76 HG3 -0.07 0.02 -0.00 -0.04 1.46 1.37 1imlA24 LYS 76 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 1imlA24 LYS 76 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.62 1imlA24 LYS 76 HE2 -0.23 -0.01 -0.08 -0.04 2.99 2.63 1imlA24 LYS 76 HE3 -0.15 0.02 -0.02 -0.04 2.99 2.79