============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 19.433 3.209 -4.704 -99.200 -91.000 PHE 12 1.000 18.678 10.758 0.850 -99.200 -91.000 TRP 23 1.040 6.226 3.133 0.704 -99.200 -91.000 TRP6 23 1.020 5.091 1.075 0.566 -99.200 -91.000 HIS 24 0.900 12.545 1.192 -4.389 -99.200 -91.000 HIS 42 0.900 0.155 5.016 -0.477 -99.200 -91.000 HIS 45 0.900 -4.738 -3.566 0.835 -99.200 -91.000 TYR 50 0.840 -4.251 -3.338 -3.002 -99.200 -91.000 HIS 53 0.900 -12.665 5.240 0.862 -99.200 -91.000 TYR 56 0.840 -7.561 -0.602 3.139 -99.200 -91.000 PHE 60 1.000 -8.030 -6.573 0.924 -99.200 -91.000 PHE 65 1.000 -5.214 3.697 13.718 -99.200 -91.000 HIS 73 0.900 17.575 5.754 13.035 -99.200 -91.000 PHE 75 1.000 19.415 7.077 23.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA27 PRO 1 HA -0.13 -0.10 0.27 -0.51 4.44 3.97 1imlA27 PRO 1 HB2 -0.10 0.01 0.17 -0.04 2.28 2.32 1imlA27 PRO 1 HB3 -0.10 -0.03 0.08 -0.04 2.02 1.93 1imlA27 PRO 1 HG2 -0.04 -0.00 0.05 -0.04 2.03 1.99 1imlA27 PRO 1 HG3 -0.07 -0.00 0.03 -0.04 2.03 1.96 1imlA27 PRO 1 HD2 -0.04 -0.00 -0.01 -0.04 3.68 3.58 1imlA27 PRO 1 HD3 -0.04 0.01 0.03 -0.04 3.65 3.61 1imlA27 LYS 2 H -0.17 0.18 0.16 -0.55 8.42 8.04 1imlA27 LYS 2 HA -0.16 -0.02 1.05 -0.75 4.32 4.44 1imlA27 LYS 2 HB2 -0.10 0.28 0.07 -0.04 1.87 2.08 1imlA27 LYS 2 HB3 -0.10 -0.05 -0.07 -0.04 1.79 1.54 1imlA27 LYS 2 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.27 1imlA27 LYS 2 HG3 -0.17 -0.02 -0.07 -0.04 1.46 1.15 1imlA27 LYS 2 HD2 -0.11 0.02 -0.18 -0.04 1.69 1.37 1imlA27 LYS 2 HD3 -0.08 0.06 -0.15 -0.04 1.68 1.47 1imlA27 LYS 2 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1imlA27 LYS 2 HE3 -0.06 0.02 -0.07 -0.04 2.99 2.83 1imlA27 CYS 3 H -0.15 0.39 0.16 -0.55 8.50 8.35 1imlA27 CYS 3 HA -0.37 0.28 0.35 -0.75 4.58 4.09 1imlA27 CYS 3 HB2 -0.31 0.08 0.02 -0.04 2.97 2.72 1imlA27 CYS 3 HB3 0.03 -0.28 0.24 -0.04 2.97 2.93 1imlA27 PRO 4 HA -0.25 0.12 0.36 -0.51 4.44 4.16 1imlA27 PRO 4 HB2 -0.60 -0.02 0.07 -0.04 2.28 1.69 1imlA27 PRO 4 HB3 -0.47 0.03 0.11 -0.04 2.02 1.65 1imlA27 PRO 4 HG2 -4.27 -0.03 -0.01 -0.04 2.03 -2.32 1imlA27 PRO 4 HG3 -1.16 0.06 0.07 -0.04 2.03 0.96 1imlA27 PRO 4 HD2 -1.20 -0.10 0.18 -0.04 3.68 2.52 1imlA27 PRO 4 HD3 -0.99 0.58 0.39 -0.04 3.65 3.59 1imlA27 LYS 5 H 0.04 -0.15 -0.54 -0.55 8.42 7.21 1imlA27 LYS 5 HA 0.18 0.41 0.52 -0.75 4.32 4.69 1imlA27 LYS 5 HB2 0.44 -0.12 0.03 -0.04 1.87 2.18 1imlA27 LYS 5 HB3 0.19 -0.09 0.03 -0.04 1.79 1.89 1imlA27 LYS 5 HG2 0.21 0.03 -0.03 -0.04 1.46 1.63 1imlA27 LYS 5 HG3 0.11 0.01 -0.09 -0.04 1.46 1.45 1imlA27 LYS 5 HD2 0.07 -0.05 -0.18 -0.04 1.69 1.50 1imlA27 LYS 5 HD3 0.09 0.15 0.08 -0.04 1.68 1.96 1imlA27 LYS 5 HE2 -0.02 0.08 0.04 -0.04 2.99 3.04 1imlA27 LYS 5 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1imlA27 CYS 6 H 0.14 -0.08 0.09 -0.55 8.50 8.10 1imlA27 CYS 6 HA 0.06 0.25 0.72 -0.75 4.58 4.85 1imlA27 CYS 6 HB2 0.05 0.06 0.06 -0.04 2.97 3.11 1imlA27 CYS 6 HB3 0.10 0.01 0.03 -0.04 2.97 3.07 1imlA27 ASP 7 H 0.03 0.15 -0.06 -0.55 8.40 7.98 1imlA27 ASP 7 HA -0.03 0.16 0.25 -0.75 4.63 4.27 1imlA27 ASP 7 HB2 0.00 0.04 -0.43 -0.04 2.71 2.28 1imlA27 ASP 7 HB3 0.00 0.05 0.23 -0.04 2.70 2.94 1imlA27 LYS 8 H 0.10 -0.08 0.04 -0.55 8.42 7.93 1imlA27 LYS 8 HA 0.02 0.27 0.88 -0.75 4.32 4.73 1imlA27 LYS 8 HB2 0.16 -0.08 -0.01 -0.04 1.87 1.90 1imlA27 LYS 8 HB3 0.10 0.14 0.07 -0.04 1.79 2.06 1imlA27 LYS 8 HG2 0.01 0.02 0.12 -0.04 1.46 1.57 1imlA27 LYS 8 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 1imlA27 LYS 8 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 1imlA27 LYS 8 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1imlA27 LYS 8 HE2 -0.11 0.01 -0.02 -0.04 2.99 2.83 1imlA27 LYS 8 HE3 -0.33 -0.02 -0.00 -0.04 2.99 2.60 1imlA27 GLU 9 H -0.05 0.22 0.18 -0.55 8.60 8.40 1imlA27 GLU 9 HA -0.11 0.12 1.01 -0.75 4.29 4.56 1imlA27 GLU 9 HB2 -0.19 -0.01 -0.09 -0.04 2.09 1.75 1imlA27 GLU 9 HB3 -0.11 0.12 0.04 -0.04 1.99 2.00 1imlA27 GLU 9 HG2 -0.06 -0.00 -0.26 -0.04 2.34 1.97 1imlA27 GLU 9 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.21 1imlA27 VAL 10 H -0.15 0.60 0.18 -0.55 8.24 8.33 1imlA27 VAL 10 HA 0.10 0.06 0.27 -0.75 4.13 3.79 1imlA27 VAL 10 HB -0.18 0.11 -0.12 -0.04 2.12 1.89 1imlA27 VAL 10 HG13 -0.03 0.04 -0.26 -0.04 0.97 0.68 1imlA27 VAL 10 HG23 -0.77 -0.04 -0.45 -0.04 0.95 -0.35 1imlA27 TYR 11 H 0.13 0.12 0.12 -0.55 8.29 8.10 1imlA27 TYR 11 HA 0.21 0.13 0.70 -0.75 4.56 4.85 1imlA27 TYR 11 HB2 0.11 -0.04 -0.06 -0.04 3.06 3.03 1imlA27 TYR 11 HB3 0.11 -0.03 0.06 -0.04 2.98 3.07 1imlA27 TYR 11 HD2 0.07 -0.02 0.03 -0.04 7.15 7.18 1imlA27 TYR 11 HE2 0.01 0.00 0.00 -0.04 6.85 6.82 1imlA27 PHE 12 H 0.56 0.15 0.04 -0.55 8.34 8.54 1imlA27 PHE 12 HA 0.06 0.14 -0.07 -0.75 4.62 4.00 1imlA27 PHE 12 HB2 0.06 -0.05 0.22 -0.04 3.15 3.33 1imlA27 PHE 12 HB3 0.04 0.06 0.15 -0.04 3.06 3.27 1imlA27 PHE 12 HD2 0.04 -0.03 0.05 -0.04 7.28 7.30 1imlA27 PHE 12 HE2 0.01 0.03 0.01 -0.04 7.38 7.39 1imlA27 PHE 12 HZ -0.00 0.02 0.01 -0.04 7.32 7.30 1imlA27 ALA 13 H 0.25 0.12 0.10 -0.55 8.40 8.32 1imlA27 ALA 13 HA 0.11 0.09 -0.15 -0.75 4.34 3.64 1imlA27 ALA 13 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1imlA27 GLU 14 H 0.20 0.15 -0.86 -0.55 8.60 7.54 1imlA27 GLU 14 HA 0.12 0.11 0.70 -0.75 4.29 4.46 1imlA27 GLU 14 HB2 0.30 0.14 -0.03 -0.04 2.09 2.45 1imlA27 GLU 14 HB3 0.26 -0.13 0.21 -0.04 1.99 2.29 1imlA27 GLU 14 HG2 0.20 -0.02 -0.03 -0.04 2.34 2.46 1imlA27 GLU 14 HG3 0.11 0.03 -0.02 -0.04 2.34 2.42 1imlA27 ARG 15 H 0.09 0.29 -0.14 -0.55 8.46 8.15 1imlA27 ARG 15 HA 0.06 0.32 0.78 -0.75 4.34 4.75 1imlA27 ARG 15 HB2 -0.02 -0.14 -0.18 -0.04 1.90 1.52 1imlA27 ARG 15 HB3 0.00 0.14 -0.07 -0.04 1.80 1.83 1imlA27 ARG 15 HG2 -0.07 -0.10 -0.02 -0.04 1.67 1.44 1imlA27 ARG 15 HG3 0.01 -0.04 0.02 -0.04 1.67 1.62 1imlA27 ARG 15 HD2 -0.01 -0.09 -0.45 -0.04 3.22 2.63 1imlA27 ARG 15 HD3 -0.10 -0.03 -0.16 -0.04 3.22 2.89 1imlA27 VAL 16 H 0.10 0.51 0.05 -0.55 8.24 8.35 1imlA27 VAL 16 HA 0.04 0.11 0.56 -0.75 4.13 4.10 1imlA27 VAL 16 HB -0.01 0.01 -0.00 -0.04 2.12 2.08 1imlA27 VAL 16 HG13 0.00 0.06 -0.37 -0.04 0.97 0.62 1imlA27 VAL 16 HG23 -0.08 0.01 -0.18 -0.04 0.95 0.65 1imlA27 THR 17 H 0.07 0.21 0.04 -0.55 8.28 8.04 1imlA27 THR 17 HA 0.22 0.10 0.81 -0.75 4.39 4.77 1imlA27 THR 17 HB 0.04 0.03 0.06 -0.04 4.32 4.41 1imlA27 THR 17 HG23 0.04 -0.00 -0.18 -0.04 1.22 1.03 1imlA27 SER 18 H 0.33 0.55 0.03 -0.55 8.46 8.83 1imlA27 SER 18 HA 0.15 0.05 0.58 -0.75 4.49 4.52 1imlA27 SER 18 HB2 0.41 0.01 -0.12 -0.04 3.95 4.21 1imlA27 SER 18 HB3 0.23 -0.02 -0.04 -0.04 3.93 4.06 1imlA27 LEU 19 H 0.08 0.21 0.10 -0.55 8.37 8.21 1imlA27 LEU 19 HA 0.05 -0.03 0.31 -0.75 4.35 3.93 1imlA27 LEU 19 HB2 0.34 0.14 -0.59 -0.04 1.64 1.49 1imlA27 LEU 19 HB3 0.12 0.06 0.10 -0.04 1.64 1.88 1imlA27 LEU 19 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1imlA27 LEU 19 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.60 1imlA27 LEU 19 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1imlA27 GLY 20 H 0.09 0.00 -0.65 -0.55 8.43 7.33 1imlA27 GLY 20 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 1imlA27 GLY 20 HA3 -0.00 0.20 0.72 -0.51 4.01 4.42 1imlA27 LYS 21 H 0.02 0.53 0.01 -0.55 8.42 8.42 1imlA27 LYS 21 HA -0.10 0.11 0.52 -0.75 4.32 4.09 1imlA27 LYS 21 HB2 -0.38 0.09 0.12 -0.04 1.87 1.65 1imlA27 LYS 21 HB3 -0.22 -0.07 0.24 -0.04 1.79 1.70 1imlA27 LYS 21 HG2 -0.10 0.17 -0.26 -0.04 1.46 1.23 1imlA27 LYS 21 HG3 -0.14 -0.00 -0.16 -0.04 1.46 1.12 1imlA27 LYS 21 HD2 -0.17 0.02 -0.00 -0.04 1.69 1.50 1imlA27 LYS 21 HD3 -0.15 -0.03 0.06 -0.04 1.68 1.51 1imlA27 LYS 21 HE2 -0.09 -0.01 0.00 -0.04 2.99 2.85 1imlA27 LYS 21 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.89 1imlA27 ASP 22 H -0.18 0.07 0.10 -0.55 8.40 7.84 1imlA27 ASP 22 HA 0.10 0.03 0.70 -0.75 4.63 4.71 1imlA27 ASP 22 HB2 -0.13 0.00 -0.22 -0.04 2.71 2.31 1imlA27 ASP 22 HB3 -0.03 0.03 -0.05 -0.04 2.70 2.61 1imlA27 TRP 23 H 0.24 0.56 0.25 -0.55 7.97 8.47 1imlA27 TRP 23 HA -0.25 0.04 0.79 -0.75 4.62 4.45 1imlA27 TRP 23 HB2 -0.07 0.11 -0.18 -0.04 3.23 3.05 1imlA27 TRP 23 HB3 -0.09 -0.13 -0.01 -0.04 3.23 2.96 1imlA27 TRP 23 HD1 -0.02 0.10 -0.07 -0.04 7.22 7.19 1imlA27 TRP 23 HE1 0.03 0.26 0.06 -0.04 10.20 10.51 1imlA27 TRP 23 HE3 -0.05 -0.11 -0.07 -0.04 7.59 7.32 1imlA27 TRP 23 HZ2 0.03 -0.02 -0.16 -0.04 7.44 7.25 1imlA27 TRP 23 HZ3 -0.02 0.20 -0.27 -0.04 7.13 7.00 1imlA27 TRP 23 HH2 0.01 -0.11 -0.23 -0.04 7.19 6.82 1imlA27 HIS 24 H 0.04 0.01 0.14 -0.55 8.41 8.06 1imlA27 HIS 24 HA 0.10 0.55 0.63 -0.75 4.63 5.16 1imlA27 HIS 24 HB2 0.09 -0.10 0.12 -0.04 3.26 3.33 1imlA27 HIS 24 HB3 0.07 0.04 0.14 -0.04 3.20 3.41 1imlA27 HIS 24 HD2 0.07 0.14 -0.08 -0.04 6.97 7.06 1imlA27 HIS 24 HE1 -0.02 -0.14 -0.15 -0.04 7.75 7.40 1imlA27 ARG 25 H 0.17 0.34 0.20 -0.55 8.46 8.61 1imlA27 ARG 25 HA 0.03 0.08 0.23 -0.75 4.34 3.93 1imlA27 ARG 25 HB2 0.07 -0.04 0.19 -0.04 1.90 2.08 1imlA27 ARG 25 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1imlA27 ARG 25 HG2 0.06 -0.00 -0.38 -0.04 1.67 1.31 1imlA27 ARG 25 HG3 0.06 0.09 0.06 -0.04 1.67 1.83 1imlA27 ARG 25 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 1imlA27 ARG 25 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1imlA27 PRO 26 HA -0.01 0.12 0.29 -0.51 4.44 4.33 1imlA27 PRO 26 HB2 0.02 0.03 -0.17 -0.04 2.28 2.12 1imlA27 PRO 26 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1imlA27 PRO 26 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1imlA27 PRO 26 HG3 0.02 0.06 0.03 -0.04 2.03 2.11 1imlA27 PRO 26 HD2 0.12 -0.05 0.06 -0.04 3.68 3.77 1imlA27 PRO 26 HD3 0.06 0.12 0.18 -0.04 3.65 3.96 1imlA27 CYS 27 H 0.10 -0.00 -0.52 -0.55 8.50 7.53 1imlA27 CYS 27 HA 0.03 0.09 0.27 -0.75 4.58 4.21 1imlA27 CYS 27 HB2 0.20 -0.03 0.09 -0.04 2.97 3.19 1imlA27 CYS 27 HB3 0.16 -0.00 -0.15 -0.04 2.97 2.94 1imlA27 LEU 28 H -0.08 0.38 -0.18 -0.55 8.37 7.94 1imlA27 LEU 28 HA -0.43 -0.02 0.38 -0.75 4.35 3.52 1imlA27 LEU 28 HB2 -0.40 0.04 0.05 -0.04 1.64 1.29 1imlA27 LEU 28 HB3 -0.39 0.08 0.15 -0.04 1.64 1.45 1imlA27 LEU 28 HG -1.09 -0.06 -0.08 -0.04 1.64 0.36 1imlA27 LEU 28 HD13 -2.00 -0.01 -0.14 -0.04 0.93 -1.26 1imlA27 LEU 28 HD23 -0.82 -0.02 -0.12 -0.04 0.89 -0.11 1imlA27 LYS 29 H -0.26 0.31 0.37 -0.55 8.42 8.28 1imlA27 LYS 29 HA -0.19 0.07 0.75 -0.75 4.32 4.20 1imlA27 LYS 29 HB2 -0.11 -0.05 -0.31 -0.04 1.87 1.36 1imlA27 LYS 29 HB3 -0.11 0.11 -0.34 -0.04 1.79 1.41 1imlA27 LYS 29 HG2 -0.13 0.23 0.09 -0.04 1.46 1.61 1imlA27 LYS 29 HG3 -0.14 -0.09 -0.35 -0.04 1.46 0.84 1imlA27 LYS 29 HD2 -0.07 -0.05 -0.14 -0.04 1.69 1.39 1imlA27 LYS 29 HD3 -0.06 0.09 -0.10 -0.04 1.68 1.57 1imlA27 LYS 29 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1imlA27 LYS 29 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.80 1imlA27 CYS 30 H -0.13 0.71 0.15 -0.55 8.50 8.68 1imlA27 CYS 30 HA -0.24 0.10 0.43 -0.75 4.58 4.11 1imlA27 CYS 30 HB2 -0.03 0.15 0.15 -0.04 2.97 3.20 1imlA27 CYS 30 HB3 -0.05 -0.28 0.22 -0.04 2.97 2.82 1imlA27 GLU 31 H -0.92 0.56 0.40 -0.55 8.60 8.09 1imlA27 GLU 31 HA -0.20 0.15 0.07 -0.75 4.29 3.55 1imlA27 GLU 31 HB2 -0.70 0.16 0.16 -0.04 2.09 1.66 1imlA27 GLU 31 HB3 -1.03 -0.02 0.18 -0.04 1.99 1.08 1imlA27 GLU 31 HG2 -0.13 0.01 0.06 -0.04 2.34 2.24 1imlA27 GLU 31 HG3 -0.05 -0.01 0.13 -0.04 2.34 2.37 1imlA27 LYS 32 H -0.03 -0.16 -0.64 -0.55 8.42 7.04 1imlA27 LYS 32 HA 0.12 0.29 0.86 -0.75 4.32 4.84 1imlA27 LYS 32 HB2 0.42 -0.05 -0.15 -0.04 1.87 2.06 1imlA27 LYS 32 HB3 0.16 -0.12 0.09 -0.04 1.79 1.87 1imlA27 LYS 32 HG2 0.18 0.11 -0.01 -0.04 1.46 1.70 1imlA27 LYS 32 HG3 0.15 -0.02 -0.04 -0.04 1.46 1.51 1imlA27 LYS 32 HD2 0.08 0.03 -0.02 -0.04 1.69 1.74 1imlA27 LYS 32 HD3 0.07 0.05 0.01 -0.04 1.68 1.77 1imlA27 LYS 32 HE2 0.05 0.06 -0.05 -0.04 2.99 3.01 1imlA27 LYS 32 HE3 0.09 -0.13 -0.06 -0.04 2.99 2.85 1imlA27 CYS 33 H 0.05 -0.08 0.11 -0.55 8.50 8.03 1imlA27 CYS 33 HA 0.02 0.30 0.58 -0.75 4.58 4.73 1imlA27 CYS 33 HB2 0.02 0.09 0.06 -0.04 2.97 3.10 1imlA27 CYS 33 HB3 0.04 -0.00 -0.05 -0.04 2.97 2.92 1imlA27 GLY 34 H -0.03 0.09 0.09 -0.55 8.43 8.04 1imlA27 GLY 34 HA2 -0.06 0.22 0.25 -0.51 4.01 3.92 1imlA27 GLY 34 HA3 -0.03 0.10 0.29 -0.51 4.01 3.87 1imlA27 LYS 35 H -0.03 -0.10 -0.00 -0.55 8.42 7.73 1imlA27 LYS 35 HA -0.03 0.17 0.74 -0.75 4.32 4.45 1imlA27 LYS 35 HB2 -0.01 -0.09 0.00 -0.04 1.87 1.73 1imlA27 LYS 35 HB3 -0.02 -0.01 -0.15 -0.04 1.79 1.57 1imlA27 LYS 35 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1imlA27 LYS 35 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 1imlA27 LYS 35 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1imlA27 LYS 35 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1imlA27 LYS 35 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1imlA27 LYS 35 HE3 -0.00 0.07 -0.05 -0.04 2.99 2.96 1imlA27 THR 36 H -0.04 0.14 0.16 -0.55 8.28 7.99 1imlA27 THR 36 HA -0.11 0.15 0.60 -0.75 4.39 4.28 1imlA27 THR 36 HB -0.05 -0.08 0.12 -0.04 4.32 4.27 1imlA27 THR 36 HG23 -0.07 0.03 0.02 -0.04 1.22 1.16 1imlA27 LEU 37 H -0.19 0.65 0.31 -0.55 8.37 8.59 1imlA27 LEU 37 HA -0.10 0.05 0.61 -0.75 4.35 4.15 1imlA27 LEU 37 HB2 -0.55 0.14 -0.04 -0.04 1.64 1.15 1imlA27 LEU 37 HB3 -0.37 -0.17 0.01 -0.04 1.64 1.06 1imlA27 LEU 37 HG -0.22 0.12 -0.12 -0.04 1.64 1.38 1imlA27 LEU 37 HD13 -0.41 -0.03 -0.49 -0.04 0.93 -0.04 1imlA27 LEU 37 HD23 -0.05 -0.04 -0.26 -0.04 0.89 0.50 1imlA27 THR 38 H -0.03 -0.04 0.09 -0.55 8.28 7.75 1imlA27 THR 38 HA -0.04 0.28 0.76 -0.75 4.39 4.64 1imlA27 THR 38 HB -0.00 0.11 0.05 -0.04 4.32 4.44 1imlA27 THR 38 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1imlA27 SER 39 H 0.01 0.21 0.12 -0.55 8.46 8.25 1imlA27 SER 39 HA 0.03 0.20 0.17 -0.75 4.49 4.14 1imlA27 SER 39 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1imlA27 SER 39 HB3 0.02 0.01 0.17 -0.04 3.93 4.08 1imlA27 GLY 40 H 0.10 0.02 -0.58 -0.55 8.43 7.42 1imlA27 GLY 40 HA2 -0.01 0.00 0.21 -0.51 4.01 3.71 1imlA27 GLY 40 HA3 0.01 0.23 0.89 -0.51 4.01 4.63 1imlA27 GLY 41 H 0.13 -0.09 0.12 -0.55 8.43 8.04 1imlA27 GLY 41 HA2 0.04 0.29 0.73 -0.51 4.01 4.56 1imlA27 GLY 41 HA3 0.05 0.02 0.37 -0.51 4.01 3.95 1imlA27 HIS 42 H 0.17 -0.14 0.11 -0.55 8.41 8.00 1imlA27 HIS 42 HA 0.01 -0.07 0.75 -0.75 4.63 4.56 1imlA27 HIS 42 HB2 -0.09 0.13 0.07 -0.04 3.26 3.33 1imlA27 HIS 42 HB3 -0.08 -0.10 -0.10 -0.04 3.20 2.88 1imlA27 HIS 42 HD2 -0.10 -0.22 0.05 -0.04 6.97 6.65 1imlA27 HIS 42 HE1 -0.61 0.03 -0.20 -0.04 7.75 6.92 1imlA27 ALA 43 H 0.12 0.56 0.33 -0.55 8.40 8.86 1imlA27 ALA 43 HA -0.25 0.01 0.30 -0.75 4.34 3.64 1imlA27 ALA 43 HB3 -0.22 0.08 0.02 -0.04 1.41 1.26 1imlA27 GLU 44 H -0.07 0.21 0.11 -0.55 8.60 8.31 1imlA27 GLU 44 HA 0.17 0.16 0.57 -0.75 4.29 4.44 1imlA27 GLU 44 HB2 0.38 -0.01 -0.32 -0.04 2.09 2.10 1imlA27 GLU 44 HB3 0.24 -0.01 -0.22 -0.04 1.99 1.96 1imlA27 GLU 44 HG2 0.09 0.00 0.09 -0.04 2.34 2.49 1imlA27 GLU 44 HG3 0.11 -0.09 -0.06 -0.04 2.34 2.26 1imlA27 HIS 45 H 0.43 0.86 0.11 -0.55 8.41 9.27 1imlA27 HIS 45 HA -0.16 0.11 0.46 -0.75 4.63 4.29 1imlA27 HIS 45 HB2 0.07 0.07 0.27 -0.04 3.26 3.63 1imlA27 HIS 45 HB3 -0.25 0.02 0.14 -0.04 3.20 3.07 1imlA27 HIS 45 HD2 -2.20 0.02 -0.01 -0.04 6.97 4.74 1imlA27 HIS 45 HE1 -0.49 -0.03 -0.19 -0.04 7.75 6.99 1imlA27 GLU 46 H 0.00 0.39 0.24 -0.55 8.60 8.68 1imlA27 GLU 46 HA 0.02 0.03 0.26 -0.75 4.29 3.85 1imlA27 GLU 46 HB2 0.04 0.14 -0.55 -0.04 2.09 1.69 1imlA27 GLU 46 HB3 0.03 0.05 0.17 -0.04 1.99 2.20 1imlA27 GLU 46 HG2 -0.00 0.02 0.03 -0.04 2.34 2.34 1imlA27 GLU 46 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1imlA27 GLY 47 H 0.17 0.00 -0.43 -0.55 8.43 7.63 1imlA27 GLY 47 HA2 0.40 -0.12 0.09 -0.51 4.01 3.87 1imlA27 GLY 47 HA3 0.09 0.30 0.77 -0.51 4.01 4.66 1imlA27 LYS 48 H 0.19 0.06 -0.60 -0.55 8.42 7.52 1imlA27 LYS 48 HA 0.06 0.25 0.89 -0.75 4.32 4.76 1imlA27 LYS 48 HB2 0.21 -0.12 0.24 -0.04 1.87 2.16 1imlA27 LYS 48 HB3 0.02 0.01 0.12 -0.04 1.79 1.90 1imlA27 LYS 48 HG2 0.09 0.04 -0.48 -0.04 1.46 1.08 1imlA27 LYS 48 HG3 0.12 0.20 0.02 -0.04 1.46 1.76 1imlA27 LYS 48 HD2 0.08 -0.06 0.02 -0.04 1.69 1.69 1imlA27 LYS 48 HD3 0.06 0.04 -0.02 -0.04 1.68 1.71 1imlA27 LYS 48 HE2 0.07 0.05 -0.02 -0.04 2.99 3.05 1imlA27 LYS 48 HE3 0.09 -0.06 0.01 -0.04 2.99 2.99 1imlA27 PRO 49 HA 0.03 0.03 0.41 -0.51 4.44 4.40 1imlA27 PRO 49 HB2 -0.33 -0.03 -0.26 -0.04 2.28 1.62 1imlA27 PRO 49 HB3 -0.45 -0.04 -0.08 -0.04 2.02 1.42 1imlA27 PRO 49 HG2 -0.26 0.15 0.20 -0.04 2.03 2.07 1imlA27 PRO 49 HG3 -0.45 -0.02 -0.02 -0.04 2.03 1.50 1imlA27 PRO 49 HD2 -0.09 0.18 0.21 -0.04 3.68 3.94 1imlA27 PRO 49 HD3 0.12 0.22 -0.19 -0.04 3.65 3.75 1imlA27 TYR 50 H 0.13 0.63 0.37 -0.55 8.29 8.87 1imlA27 TYR 50 HA -0.06 -0.09 0.73 -0.75 4.56 4.39 1imlA27 TYR 50 HB2 0.03 0.10 -0.22 -0.04 3.06 2.93 1imlA27 TYR 50 HB3 0.03 -0.09 -0.10 -0.04 2.98 2.78 1imlA27 TYR 50 HD2 -0.25 -0.08 -0.15 -0.04 7.15 6.63 1imlA27 TYR 50 HE2 -0.28 0.11 -0.15 -0.04 6.85 6.49 1imlA27 CYS 51 H 0.16 0.05 0.11 -0.55 8.50 8.27 1imlA27 CYS 51 HA 0.12 0.06 0.25 -0.75 4.58 4.25 1imlA27 CYS 51 HB2 0.15 -0.20 -0.02 -0.04 2.97 2.86 1imlA27 CYS 51 HB3 0.13 0.26 -0.21 -0.04 2.97 3.11 1imlA27 ASN 52 H 0.13 0.40 0.46 -0.55 8.53 8.98 1imlA27 ASN 52 HA 0.18 0.06 0.20 -0.75 4.76 4.45 1imlA27 ASN 52 HB2 0.08 0.02 -0.10 -0.04 2.88 2.84 1imlA27 ASN 52 HB3 0.16 0.01 0.16 -0.04 2.79 3.08 1imlA27 ASN 52 HD21 0.08 -0.01 -0.04 -0.04 7.03 7.02 1imlA27 ASN 52 HD22 0.09 -0.02 -0.01 -0.04 7.74 7.76 1imlA27 HIS 53 H 0.20 0.21 -0.02 -0.55 8.41 8.25 1imlA27 HIS 53 HA 0.10 -0.04 0.43 -0.75 4.63 4.37 1imlA27 HIS 53 HB2 0.05 -0.01 -0.15 -0.04 3.26 3.11 1imlA27 HIS 53 HB3 0.04 0.02 -0.08 -0.04 3.20 3.14 1imlA27 HIS 53 HD2 0.06 -0.13 -0.40 -0.04 6.97 6.45 1imlA27 HIS 53 HE1 -0.00 0.03 0.03 -0.04 7.75 7.76 1imlA27 PRO 54 HA 0.23 0.17 0.32 -0.51 4.44 4.65 1imlA27 PRO 54 HB2 0.07 0.07 -0.16 -0.04 2.28 2.22 1imlA27 PRO 54 HB3 0.12 0.09 0.04 -0.04 2.02 2.23 1imlA27 PRO 54 HG2 0.06 0.05 -0.03 -0.04 2.03 2.07 1imlA27 PRO 54 HG3 0.07 0.08 0.06 -0.04 2.03 2.20 1imlA27 PRO 54 HD2 0.09 -0.09 -0.05 -0.04 3.68 3.59 1imlA27 PRO 54 HD3 0.08 0.20 0.46 -0.04 3.65 4.35 1imlA27 CYS 55 H 0.11 0.17 -0.21 -0.55 8.50 8.02 1imlA27 CYS 55 HA 0.08 0.11 0.14 -0.75 4.58 4.16 1imlA27 CYS 55 HB2 0.18 -0.04 0.09 -0.04 2.97 3.17 1imlA27 CYS 55 HB3 0.18 0.06 -0.01 -0.04 2.97 3.16 1imlA27 TYR 56 H 0.19 0.37 -0.25 -0.55 8.29 8.05 1imlA27 TYR 56 HA 0.11 -0.03 0.20 -0.75 4.56 4.09 1imlA27 TYR 56 HB2 0.11 0.01 -0.13 -0.04 3.06 3.00 1imlA27 TYR 56 HB3 -0.06 0.21 0.06 -0.04 2.98 3.15 1imlA27 TYR 56 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.03 1imlA27 TYR 56 HE2 -0.39 -0.08 -0.05 -0.04 6.85 6.30 1imlA27 SER 57 H -0.23 0.16 -0.22 -0.55 8.46 7.62 1imlA27 SER 57 HA -0.36 0.10 -0.10 -0.75 4.49 3.37 1imlA27 SER 57 HB2 -0.23 -0.01 0.14 -0.04 3.95 3.81 1imlA27 SER 57 HB3 -1.02 0.11 0.13 -0.04 3.93 3.11 1imlA27 ALA 58 H -0.05 0.27 -0.60 -0.55 8.40 7.48 1imlA27 ALA 58 HA -0.02 0.05 0.52 -0.75 4.34 4.13 1imlA27 ALA 58 HB3 0.02 -0.04 -0.08 -0.04 1.41 1.27 1imlA27 MET 59 H -0.00 0.36 0.08 -0.55 8.47 8.36 1imlA27 MET 59 HA -0.11 0.15 0.85 -0.75 4.52 4.66 1imlA27 MET 59 HB2 -0.03 -0.05 0.07 -0.04 2.15 2.10 1imlA27 MET 59 HB3 -0.14 -0.02 -0.12 -0.04 2.03 1.71 1imlA27 MET 59 HG2 -0.13 -0.04 0.02 -0.04 2.63 2.45 1imlA27 MET 59 HG3 -0.21 0.01 0.14 -0.04 2.56 2.46 1imlA27 MET 59 HE3 -0.07 -0.00 0.06 -0.04 2.10 2.05 1imlA27 PHE 60 H -0.01 0.18 -0.02 -0.55 8.34 7.94 1imlA27 PHE 60 HA -0.06 0.12 0.77 -0.75 4.62 4.70 1imlA27 PHE 60 HB2 0.11 -0.01 0.07 -0.04 3.15 3.27 1imlA27 PHE 60 HB3 0.01 -0.12 0.13 -0.04 3.06 3.04 1imlA27 PHE 60 HD2 -0.05 -0.06 -0.01 -0.04 7.28 7.12 1imlA27 PHE 60 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.32 1imlA27 PHE 60 HZ 0.09 -0.01 -0.00 -0.04 7.32 7.36 1imlA27 GLY 61 H 0.16 0.04 0.05 -0.55 8.43 8.13 1imlA27 GLY 61 HA2 -0.12 0.08 0.32 -0.51 4.01 3.77 1imlA27 GLY 61 HA3 -0.20 -0.04 0.34 -0.51 4.01 3.60 1imlA27 PRO 62 HA -0.29 0.02 0.43 -0.51 4.44 4.09 1imlA27 PRO 62 HB2 -0.06 -0.05 -0.08 -0.04 2.28 2.05 1imlA27 PRO 62 HB3 -0.09 0.12 0.17 -0.04 2.02 2.18 1imlA27 PRO 62 HG2 -0.06 -0.07 0.07 -0.04 2.03 1.92 1imlA27 PRO 62 HG3 -0.09 0.18 0.12 -0.04 2.03 2.20 1imlA27 PRO 62 HD2 -0.09 -0.09 0.19 -0.04 3.68 3.65 1imlA27 PRO 62 HD3 -0.12 0.34 0.22 -0.04 3.65 4.04 1imlA27 LYS 63 H -0.10 0.03 -0.30 -0.55 8.42 7.49 1imlA27 LYS 63 HA -0.01 0.06 0.33 -0.75 4.32 3.94 1imlA27 LYS 63 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.90 1imlA27 LYS 63 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 1imlA27 LYS 63 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 1imlA27 LYS 63 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1imlA27 LYS 63 HD2 0.06 0.00 -0.02 -0.04 1.69 1.68 1imlA27 LYS 63 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1imlA27 LYS 63 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1imlA27 LYS 63 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1imlA27 GLY 64 H 0.07 0.10 -0.04 -0.55 8.43 8.01 1imlA27 GLY 64 HA2 0.30 0.07 0.18 -0.51 4.01 4.05 1imlA27 GLY 64 HA3 0.11 0.12 0.85 -0.51 4.01 4.59 1imlA27 PHE 65 H 0.06 0.14 0.09 -0.55 8.34 8.07 1imlA27 PHE 65 HA 0.02 0.03 0.28 -0.75 4.62 4.19 1imlA27 PHE 65 HB2 0.02 -0.01 -0.30 -0.04 3.15 2.82 1imlA27 PHE 65 HB3 0.01 0.06 0.27 -0.04 3.06 3.36 1imlA27 PHE 65 HD2 0.01 -0.01 0.00 -0.04 7.28 7.24 1imlA27 PHE 65 HE2 0.00 0.02 0.00 -0.04 7.38 7.37 1imlA27 PHE 65 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1imlA27 GLY 66 H 0.35 0.22 0.13 -0.55 8.43 8.58 1imlA27 GLY 66 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 1imlA27 GLY 66 HA3 0.07 0.04 0.78 -0.51 4.01 4.40 1imlA27 ARG 67 H 0.07 0.08 0.09 -0.55 8.46 8.14 1imlA27 ARG 67 HA 0.03 0.10 0.27 -0.75 4.34 3.99 1imlA27 ARG 67 HB2 0.04 -0.04 0.15 -0.04 1.90 2.01 1imlA27 ARG 67 HB3 0.05 0.09 0.02 -0.04 1.80 1.93 1imlA27 ARG 67 HG2 0.03 -0.12 0.10 -0.04 1.67 1.64 1imlA27 ARG 67 HG3 0.04 -0.12 -0.11 -0.04 1.67 1.44 1imlA27 ARG 67 HD2 0.03 0.06 -0.02 -0.04 3.22 3.25 1imlA27 ARG 67 HD3 0.03 -0.08 0.01 -0.04 3.22 3.14 1imlA27 GLY 68 H 0.03 0.04 0.20 -0.55 8.43 8.15 1imlA27 GLY 68 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 1imlA27 GLY 68 HA3 0.03 0.16 0.49 -0.51 4.01 4.19 1imlA27 GLY 69 H -0.00 -0.05 0.14 -0.55 8.43 7.97 1imlA27 GLY 69 HA2 -0.02 0.03 0.39 -0.51 4.01 3.90 1imlA27 GLY 69 HA3 -0.02 0.07 0.39 -0.51 4.01 3.93 1imlA27 ALA 70 H -0.02 0.09 0.23 -0.55 8.40 8.15 1imlA27 ALA 70 HA -0.00 0.16 0.63 -0.75 4.34 4.37 1imlA27 ALA 70 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1imlA27 GLU 71 H -0.01 0.06 0.12 -0.55 8.60 8.23 1imlA27 GLU 71 HA -0.01 -0.04 0.33 -0.75 4.29 3.80 1imlA27 GLU 71 HB2 -0.06 0.19 0.10 -0.04 2.09 2.28 1imlA27 GLU 71 HB3 -0.05 -0.07 0.18 -0.04 1.99 2.01 1imlA27 GLU 71 HG2 -0.02 -0.07 -0.07 -0.04 2.34 2.14 1imlA27 GLU 71 HG3 -0.03 0.05 -0.25 -0.04 2.34 2.07 1imlA27 SER 72 H -0.05 0.04 0.11 -0.55 8.46 8.02 1imlA27 SER 72 HA 0.02 0.22 0.59 -0.75 4.49 4.56 1imlA27 SER 72 HB2 0.02 0.01 -0.25 -0.04 3.95 3.68 1imlA27 SER 72 HB3 0.02 0.08 -0.05 -0.04 3.93 3.95 1imlA27 HIS 73 H 0.14 0.15 0.09 -0.55 8.41 8.25 1imlA27 HIS 73 HA -0.12 0.13 0.75 -0.75 4.63 4.63 1imlA27 HIS 73 HB2 -0.03 0.02 0.14 -0.04 3.26 3.35 1imlA27 HIS 73 HB3 -0.05 0.02 0.11 -0.04 3.20 3.24 1imlA27 HIS 73 HD2 -0.04 -0.03 -0.07 -0.04 6.97 6.78 1imlA27 HIS 73 HE1 -0.04 0.01 -0.01 -0.04 7.75 7.67 1imlA27 THR 74 H -0.15 0.14 0.17 -0.55 8.28 7.89 1imlA27 THR 74 HA -0.16 -0.01 0.32 -0.75 4.39 3.78 1imlA27 THR 74 HB 0.05 -0.07 -0.11 -0.04 4.32 4.16 1imlA27 THR 74 HG23 0.08 0.06 -0.15 -0.04 1.22 1.16 1imlA27 PHE 75 H -0.40 -0.00 -0.31 -0.55 8.34 7.07 1imlA27 PHE 75 HA -0.00 -0.10 0.30 -0.75 4.62 4.07 1imlA27 PHE 75 HB2 0.01 0.27 0.05 -0.04 3.15 3.43 1imlA27 PHE 75 HB3 0.00 -0.08 -0.02 -0.04 3.06 2.92 1imlA27 PHE 75 HD2 0.00 0.09 -0.18 -0.04 7.28 7.15 1imlA27 PHE 75 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.32 1imlA27 PHE 75 HZ -0.01 0.01 -0.02 -0.04 7.32 7.27 1imlA27 LYS 76 H 0.14 0.04 0.02 -0.55 8.42 8.06 1imlA27 LYS 76 HA 0.07 0.31 0.69 -0.75 4.32 4.64 1imlA27 LYS 76 HB2 0.04 -0.03 -0.08 -0.04 1.87 1.77 1imlA27 LYS 76 HB3 0.05 -0.02 0.07 -0.04 1.79 1.84 1imlA27 LYS 76 HG2 0.04 0.03 0.05 -0.04 1.46 1.53 1imlA27 LYS 76 HG3 0.03 0.03 0.00 -0.04 1.46 1.48 1imlA27 LYS 76 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1imlA27 LYS 76 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1imlA27 LYS 76 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 1imlA27 LYS 76 HE3 0.02 0.02 0.01 -0.04 2.99 2.99