============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 21.498 6.214 -4.178 -99.200 -91.000 PHE 12 1.000 18.443 10.719 1.172 -99.200 -91.000 TRP 23 1.040 6.258 2.923 0.904 -99.200 -91.000 TRP6 23 1.020 5.467 0.708 0.853 -99.200 -91.000 HIS 24 0.900 12.364 1.048 -4.200 -99.200 -91.000 HIS 42 0.900 1.009 5.767 -0.740 -99.200 -91.000 HIS 45 0.900 -4.822 -6.426 2.651 -99.200 -91.000 TYR 50 0.840 -3.355 -3.143 -3.363 -99.200 -91.000 HIS 53 0.900 -12.001 4.641 1.365 -99.200 -91.000 TYR 56 0.840 -6.615 -0.150 3.075 -99.200 -91.000 PHE 60 1.000 -6.645 -6.584 0.217 -99.200 -91.000 PHE 65 1.000 -11.291 -19.075 2.251 -99.200 -91.000 HIS 73 0.900 -21.545 -25.002 7.927 -99.200 -91.000 PHE 75 1.000 -18.702 -24.157 20.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA47 PRO 1 HA -0.19 -0.09 0.18 -0.51 4.44 3.83 1imlA47 PRO 1 HB2 -0.13 0.00 0.00 -0.04 2.28 2.12 1imlA47 PRO 1 HB3 -0.19 0.07 0.18 -0.04 2.02 2.05 1imlA47 PRO 1 HG2 -0.14 0.03 0.02 -0.04 2.03 1.89 1imlA47 PRO 1 HG3 -0.33 -0.01 0.06 -0.04 2.03 1.72 1imlA47 PRO 1 HD2 -0.13 0.05 0.04 -0.04 3.68 3.60 1imlA47 PRO 1 HD3 -0.19 -0.00 0.05 -0.04 3.65 3.47 1imlA47 LYS 2 H -0.14 -0.14 0.14 -0.55 8.42 7.73 1imlA47 LYS 2 HA -0.12 -0.15 0.54 -0.75 4.32 3.84 1imlA47 LYS 2 HB2 -0.18 0.24 0.13 -0.04 1.87 2.01 1imlA47 LYS 2 HB3 -0.13 0.08 -0.05 -0.04 1.79 1.66 1imlA47 LYS 2 HG2 -0.07 0.04 -0.07 -0.04 1.46 1.32 1imlA47 LYS 2 HG3 -0.08 -0.17 -0.08 -0.04 1.46 1.09 1imlA47 LYS 2 HD2 -0.12 -0.14 -0.35 -0.04 1.69 1.04 1imlA47 LYS 2 HD3 -0.12 0.16 -0.16 -0.04 1.68 1.51 1imlA47 LYS 2 HE2 -0.07 0.03 -0.04 -0.04 2.99 2.87 1imlA47 LYS 2 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.85 1imlA47 CYS 3 H -0.17 0.15 0.07 -0.55 8.50 8.00 1imlA47 CYS 3 HA -0.54 0.41 0.17 -0.75 4.58 3.87 1imlA47 CYS 3 HB2 -0.63 -0.03 -0.08 -0.04 2.97 2.19 1imlA47 CYS 3 HB3 0.03 -0.19 0.14 -0.04 2.97 2.92 1imlA47 PRO 4 HA -0.27 0.16 0.43 -0.51 4.44 4.24 1imlA47 PRO 4 HB2 -0.56 -0.10 -0.03 -0.04 2.28 1.54 1imlA47 PRO 4 HB3 -0.37 0.04 0.12 -0.04 2.02 1.76 1imlA47 PRO 4 HG2 -2.27 0.00 0.04 -0.04 2.03 -0.24 1imlA47 PRO 4 HG3 -0.84 0.10 0.09 -0.04 2.03 1.35 1imlA47 PRO 4 HD2 -3.08 -0.11 0.11 -0.04 3.68 0.55 1imlA47 PRO 4 HD3 -1.16 0.84 0.39 -0.04 3.65 3.68 1imlA47 LYS 5 H 0.05 -0.10 -0.53 -0.55 8.42 7.28 1imlA47 LYS 5 HA 0.36 0.30 0.68 -0.75 4.32 4.90 1imlA47 LYS 5 HB2 0.78 -0.03 -0.02 -0.04 1.87 2.57 1imlA47 LYS 5 HB3 0.34 -0.25 0.09 -0.04 1.79 1.92 1imlA47 LYS 5 HG2 0.15 0.12 -0.05 -0.04 1.46 1.64 1imlA47 LYS 5 HG3 0.06 0.04 -0.05 -0.04 1.46 1.47 1imlA47 LYS 5 HD2 0.04 0.10 -0.05 -0.04 1.69 1.74 1imlA47 LYS 5 HD3 0.14 -0.17 -0.11 -0.04 1.68 1.50 1imlA47 LYS 5 HE2 0.06 -0.03 -0.12 -0.04 2.99 2.86 1imlA47 LYS 5 HE3 0.10 0.04 -0.73 -0.04 2.99 2.36 1imlA47 CYS 6 H 0.20 -0.05 0.03 -0.55 8.50 8.13 1imlA47 CYS 6 HA 0.08 0.23 0.61 -0.75 4.58 4.75 1imlA47 CYS 6 HB2 0.06 0.08 0.01 -0.04 2.97 3.08 1imlA47 CYS 6 HB3 0.11 0.02 0.03 -0.04 2.97 3.09 1imlA47 ASP 7 H 0.06 -0.00 -0.29 -0.55 8.40 7.62 1imlA47 ASP 7 HA -0.01 0.27 0.29 -0.75 4.63 4.42 1imlA47 ASP 7 HB2 0.02 0.13 0.13 -0.04 2.71 2.95 1imlA47 ASP 7 HB3 -0.00 -0.04 0.08 -0.04 2.70 2.69 1imlA47 LYS 8 H 0.13 -0.08 -0.00 -0.55 8.42 7.91 1imlA47 LYS 8 HA 0.05 0.28 0.85 -0.75 4.32 4.74 1imlA47 LYS 8 HB2 0.13 -0.04 -0.02 -0.04 1.87 1.90 1imlA47 LYS 8 HB3 0.24 0.03 -0.01 -0.04 1.79 2.01 1imlA47 LYS 8 HG2 -0.04 0.01 0.05 -0.04 1.46 1.43 1imlA47 LYS 8 HG3 0.03 -0.01 0.14 -0.04 1.46 1.57 1imlA47 LYS 8 HD2 0.01 0.14 -0.08 -0.04 1.69 1.72 1imlA47 LYS 8 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.51 1imlA47 LYS 8 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 1imlA47 LYS 8 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1imlA47 GLU 9 H 0.09 0.25 0.16 -0.55 8.60 8.56 1imlA47 GLU 9 HA 0.00 0.06 0.94 -0.75 4.29 4.54 1imlA47 GLU 9 HB2 0.08 0.03 -0.12 -0.04 2.09 2.03 1imlA47 GLU 9 HB3 0.02 -0.01 0.06 -0.04 1.99 2.03 1imlA47 GLU 9 HG2 0.01 0.07 -0.06 -0.04 2.34 2.31 1imlA47 GLU 9 HG3 0.02 -0.03 -0.27 -0.04 2.34 2.02 1imlA47 VAL 10 H -0.02 0.01 0.14 -0.55 8.24 7.82 1imlA47 VAL 10 HA 0.31 0.18 0.29 -0.75 4.13 4.15 1imlA47 VAL 10 HB -0.16 -0.14 0.01 -0.04 2.12 1.80 1imlA47 VAL 10 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.67 1imlA47 VAL 10 HG23 -0.72 0.03 -0.51 -0.04 0.95 -0.29 1imlA47 TYR 11 H 0.29 0.23 0.10 -0.55 8.29 8.36 1imlA47 TYR 11 HA 0.10 0.20 0.33 -0.75 4.56 4.43 1imlA47 TYR 11 HB2 0.08 0.08 0.04 -0.04 3.06 3.21 1imlA47 TYR 11 HB3 0.09 -0.03 0.18 -0.04 2.98 3.18 1imlA47 TYR 11 HD2 0.08 -0.02 0.04 -0.04 7.15 7.20 1imlA47 TYR 11 HE2 0.04 0.02 0.02 -0.04 6.85 6.89 1imlA47 PHE 12 H -0.03 0.30 -0.71 -0.55 8.34 7.34 1imlA47 PHE 12 HA -0.04 0.07 0.34 -0.75 4.62 4.24 1imlA47 PHE 12 HB2 -0.30 0.18 0.14 -0.04 3.15 3.12 1imlA47 PHE 12 HB3 -0.10 -0.04 0.26 -0.04 3.06 3.13 1imlA47 PHE 12 HD2 -0.14 -0.00 -0.03 -0.04 7.28 7.07 1imlA47 PHE 12 HE2 -0.06 0.01 0.00 -0.04 7.38 7.30 1imlA47 PHE 12 HZ -0.05 0.02 0.01 -0.04 7.32 7.26 1imlA47 ALA 13 H 0.19 0.42 0.14 -0.55 8.40 8.60 1imlA47 ALA 13 HA 0.13 0.10 -0.14 -0.75 4.34 3.67 1imlA47 ALA 13 HB3 0.10 0.03 0.14 -0.04 1.41 1.64 1imlA47 GLU 14 H 0.17 0.03 -0.74 -0.55 8.60 7.51 1imlA47 GLU 14 HA 0.10 0.23 0.68 -0.75 4.29 4.55 1imlA47 GLU 14 HB2 0.22 -0.13 -0.07 -0.04 2.09 2.07 1imlA47 GLU 14 HB3 0.17 -0.08 0.17 -0.04 1.99 2.22 1imlA47 GLU 14 HG2 0.20 -0.01 -0.08 -0.04 2.34 2.41 1imlA47 GLU 14 HG3 0.11 0.03 -0.00 -0.04 2.34 2.43 1imlA47 ARG 15 H 0.09 0.42 -0.19 -0.55 8.46 8.22 1imlA47 ARG 15 HA 0.04 0.28 0.52 -0.75 4.34 4.43 1imlA47 ARG 15 HB2 -0.03 -0.11 -0.09 -0.04 1.90 1.64 1imlA47 ARG 15 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.69 1imlA47 ARG 15 HG2 0.06 0.12 0.02 -0.04 1.67 1.82 1imlA47 ARG 15 HG3 0.03 -0.09 -0.32 -0.04 1.67 1.26 1imlA47 ARG 15 HD2 -0.15 -0.06 -0.01 -0.04 3.22 2.95 1imlA47 ARG 15 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.16 1imlA47 VAL 16 H 0.09 0.33 0.11 -0.55 8.24 8.22 1imlA47 VAL 16 HA 0.06 0.08 0.51 -0.75 4.13 4.03 1imlA47 VAL 16 HB -0.01 0.01 0.04 -0.04 2.12 2.12 1imlA47 VAL 16 HG13 0.02 0.02 -0.31 -0.04 0.97 0.66 1imlA47 VAL 16 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.64 1imlA47 THR 17 H 0.10 0.17 0.07 -0.55 8.28 8.07 1imlA47 THR 17 HA 0.22 0.09 0.66 -0.75 4.39 4.61 1imlA47 THR 17 HB 0.07 0.02 0.07 -0.04 4.32 4.43 1imlA47 THR 17 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 1imlA47 SER 18 H 0.29 0.35 -0.06 -0.55 8.46 8.50 1imlA47 SER 18 HA 0.12 0.01 0.39 -0.75 4.49 4.26 1imlA47 SER 18 HB2 0.27 0.22 -0.13 -0.04 3.95 4.27 1imlA47 SER 18 HB3 0.32 0.04 -0.17 -0.04 3.93 4.07 1imlA47 LEU 19 H 0.07 0.20 0.12 -0.55 8.37 8.22 1imlA47 LEU 19 HA 0.06 0.06 0.31 -0.75 4.35 4.02 1imlA47 LEU 19 HB2 0.33 0.28 -0.06 -0.04 1.64 2.15 1imlA47 LEU 19 HB3 0.11 0.04 0.23 -0.04 1.64 1.98 1imlA47 LEU 19 HG 0.20 -0.02 -0.01 -0.04 1.64 1.76 1imlA47 LEU 19 HD13 0.01 0.01 0.08 -0.04 0.93 0.99 1imlA47 LEU 19 HD23 0.16 0.02 -0.26 -0.04 0.89 0.76 1imlA47 GLY 20 H 0.08 -0.06 -0.53 -0.55 8.43 7.37 1imlA47 GLY 20 HA2 0.01 -0.03 0.27 -0.51 4.01 3.75 1imlA47 GLY 20 HA3 -0.00 0.17 0.43 -0.51 4.01 4.10 1imlA47 LYS 21 H -0.01 0.33 -0.58 -0.55 8.42 7.59 1imlA47 LYS 21 HA -0.13 0.10 0.81 -0.75 4.32 4.34 1imlA47 LYS 21 HB2 -0.31 -0.04 0.19 -0.04 1.87 1.67 1imlA47 LYS 21 HB3 -0.25 0.22 0.24 -0.04 1.79 1.96 1imlA47 LYS 21 HG2 -0.09 -0.08 -0.36 -0.04 1.46 0.89 1imlA47 LYS 21 HG3 -0.13 -0.03 0.02 -0.04 1.46 1.28 1imlA47 LYS 21 HD2 -0.10 0.05 0.10 -0.04 1.69 1.70 1imlA47 LYS 21 HD3 -0.08 -0.06 -0.00 -0.04 1.68 1.50 1imlA47 LYS 21 HE2 -0.11 -0.05 0.02 -0.04 2.99 2.80 1imlA47 LYS 21 HE3 -0.16 0.19 0.09 -0.04 2.99 3.07 1imlA47 ASP 22 H -0.18 0.22 0.13 -0.55 8.40 8.02 1imlA47 ASP 22 HA 0.05 -0.10 0.38 -0.75 4.63 4.20 1imlA47 ASP 22 HB2 -0.17 -0.21 -0.19 -0.04 2.71 2.11 1imlA47 ASP 22 HB3 -0.05 -0.10 -0.06 -0.04 2.70 2.46 1imlA47 TRP 23 H 0.21 0.48 0.20 -0.55 7.97 8.31 1imlA47 TRP 23 HA -0.23 0.07 0.69 -0.75 4.62 4.40 1imlA47 TRP 23 HB2 -0.07 0.12 -0.12 -0.04 3.23 3.12 1imlA47 TRP 23 HB3 -0.09 -0.11 0.00 -0.04 3.23 2.99 1imlA47 TRP 23 HD1 0.00 -0.01 0.01 -0.04 7.22 7.18 1imlA47 TRP 23 HE1 0.03 0.19 0.00 -0.04 10.20 10.38 1imlA47 TRP 23 HE3 -0.04 -0.15 -0.05 -0.04 7.59 7.32 1imlA47 TRP 23 HZ2 0.00 -0.03 -0.11 -0.04 7.44 7.26 1imlA47 TRP 23 HZ3 -0.00 0.07 -0.46 -0.04 7.13 6.69 1imlA47 TRP 23 HH2 0.01 -0.08 -0.20 -0.04 7.19 6.88 1imlA47 HIS 24 H 0.05 0.07 0.11 -0.55 8.41 8.10 1imlA47 HIS 24 HA 0.09 0.40 0.79 -0.75 4.63 5.16 1imlA47 HIS 24 HB2 0.09 -0.05 -0.00 -0.04 3.26 3.25 1imlA47 HIS 24 HB3 0.06 0.05 0.03 -0.04 3.20 3.29 1imlA47 HIS 24 HD2 0.06 0.04 -0.16 -0.04 6.97 6.86 1imlA47 HIS 24 HE1 0.01 -0.10 -0.20 -0.04 7.75 7.42 1imlA47 ARG 25 H 0.15 0.39 0.24 -0.55 8.46 8.69 1imlA47 ARG 25 HA 0.01 0.09 0.23 -0.75 4.34 3.91 1imlA47 ARG 25 HB2 0.07 0.02 0.15 -0.04 1.90 2.09 1imlA47 ARG 25 HB3 0.03 0.03 -0.05 -0.04 1.80 1.78 1imlA47 ARG 25 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 1imlA47 ARG 25 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1imlA47 ARG 25 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 1imlA47 ARG 25 HD3 0.05 0.09 -0.18 -0.04 3.22 3.14 1imlA47 PRO 26 HA -0.00 0.12 0.39 -0.51 4.44 4.43 1imlA47 PRO 26 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 1imlA47 PRO 26 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1imlA47 PRO 26 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1imlA47 PRO 26 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 1imlA47 PRO 26 HD2 0.11 -0.04 0.11 -0.04 3.68 3.82 1imlA47 PRO 26 HD3 0.06 0.13 0.20 -0.04 3.65 3.99 1imlA47 CYS 27 H 0.09 -0.06 -0.89 -0.55 8.50 7.10 1imlA47 CYS 27 HA 0.03 0.11 0.21 -0.75 4.58 4.18 1imlA47 CYS 27 HB2 0.21 0.01 -0.00 -0.04 2.97 3.15 1imlA47 CYS 27 HB3 0.14 0.00 -0.14 -0.04 2.97 2.93 1imlA47 LEU 28 H -0.04 0.40 0.04 -0.55 8.37 8.22 1imlA47 LEU 28 HA -0.32 0.02 0.35 -0.75 4.35 3.64 1imlA47 LEU 28 HB2 -0.23 0.08 0.12 -0.04 1.64 1.57 1imlA47 LEU 28 HB3 -0.28 0.02 0.23 -0.04 1.64 1.57 1imlA47 LEU 28 HG -0.87 -0.03 -0.14 -0.04 1.64 0.57 1imlA47 LEU 28 HD13 -0.99 -0.01 -0.13 -0.04 0.93 -0.25 1imlA47 LEU 28 HD23 -0.88 -0.02 -0.10 -0.04 0.89 -0.15 1imlA47 LYS 29 H -0.19 0.57 0.40 -0.55 8.42 8.64 1imlA47 LYS 29 HA -0.13 -0.02 0.70 -0.75 4.32 4.11 1imlA47 LYS 29 HB2 -0.07 0.01 -0.09 -0.04 1.87 1.67 1imlA47 LYS 29 HB3 -0.08 -0.02 -0.24 -0.04 1.79 1.41 1imlA47 LYS 29 HG2 -0.09 0.14 -0.13 -0.04 1.46 1.34 1imlA47 LYS 29 HG3 -0.11 0.12 -0.30 -0.04 1.46 1.13 1imlA47 LYS 29 HD2 -0.05 -0.02 -0.12 -0.04 1.69 1.46 1imlA47 LYS 29 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 1imlA47 LYS 29 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.78 1imlA47 LYS 29 HE3 -0.05 0.12 -0.13 -0.04 2.99 2.90 1imlA47 CYS 30 H -0.07 0.62 0.27 -0.55 8.50 8.78 1imlA47 CYS 30 HA -0.09 0.09 0.55 -0.75 4.58 4.37 1imlA47 CYS 30 HB2 0.02 0.22 0.20 -0.04 2.97 3.37 1imlA47 CYS 30 HB3 0.02 -0.30 0.14 -0.04 2.97 2.79 1imlA47 GLU 31 H 0.02 0.07 0.17 -0.55 8.60 8.31 1imlA47 GLU 31 HA -0.03 0.21 0.71 -0.75 4.29 4.42 1imlA47 GLU 31 HB2 -0.41 0.09 -0.03 -0.04 2.09 1.70 1imlA47 GLU 31 HB3 0.10 0.01 0.06 -0.04 1.99 2.12 1imlA47 GLU 31 HG2 -0.06 0.02 0.01 -0.04 2.34 2.26 1imlA47 GLU 31 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1imlA47 LYS 32 H 0.14 -0.22 -0.01 -0.55 8.42 7.77 1imlA47 LYS 32 HA 0.05 0.33 0.87 -0.75 4.32 4.81 1imlA47 LYS 32 HB2 0.27 -0.09 0.04 -0.04 1.87 2.05 1imlA47 LYS 32 HB3 0.06 -0.08 0.06 -0.04 1.79 1.79 1imlA47 LYS 32 HG2 -0.14 0.00 -0.05 -0.04 1.46 1.23 1imlA47 LYS 32 HG3 -0.09 0.06 0.06 -0.04 1.46 1.44 1imlA47 LYS 32 HD2 -0.33 0.04 0.01 -0.04 1.69 1.38 1imlA47 LYS 32 HD3 -0.09 0.09 -0.07 -0.04 1.68 1.57 1imlA47 LYS 32 HE2 -0.93 -0.09 -0.12 -0.04 2.99 1.81 1imlA47 LYS 32 HE3 -0.65 0.02 -0.05 -0.04 2.99 2.27 1imlA47 CYS 33 H 0.06 -0.21 0.12 -0.55 8.50 7.93 1imlA47 CYS 33 HA 0.01 0.32 0.86 -0.75 4.58 5.01 1imlA47 CYS 33 HB2 0.02 0.11 -0.03 -0.04 2.97 3.02 1imlA47 CYS 33 HB3 0.02 0.01 -0.06 -0.04 2.97 2.91 1imlA47 GLY 34 H 0.02 -0.22 0.11 -0.55 8.43 7.79 1imlA47 GLY 34 HA2 -0.01 0.14 0.12 -0.51 4.01 3.75 1imlA47 GLY 34 HA3 -0.00 0.27 0.80 -0.51 4.01 4.57 1imlA47 LYS 35 H -0.01 -0.07 0.22 -0.55 8.42 8.02 1imlA47 LYS 35 HA -0.01 0.21 0.88 -0.75 4.32 4.65 1imlA47 LYS 35 HB2 0.00 -0.10 -0.09 -0.04 1.87 1.64 1imlA47 LYS 35 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 1imlA47 LYS 35 HG2 -0.00 0.28 -0.35 -0.04 1.46 1.35 1imlA47 LYS 35 HG3 0.01 -0.10 -0.35 -0.04 1.46 0.98 1imlA47 LYS 35 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1imlA47 LYS 35 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1imlA47 LYS 35 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1imlA47 LYS 35 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.94 1imlA47 THR 36 H -0.02 0.13 0.16 -0.55 8.28 8.00 1imlA47 THR 36 HA -0.06 0.15 0.44 -0.75 4.39 4.16 1imlA47 THR 36 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1imlA47 THR 36 HG23 -0.05 0.08 0.05 -0.04 1.22 1.25 1imlA47 LEU 37 H -0.09 0.40 0.23 -0.55 8.37 8.36 1imlA47 LEU 37 HA -0.02 0.15 0.88 -0.75 4.35 4.61 1imlA47 LEU 37 HB2 -0.23 0.08 0.00 -0.04 1.64 1.45 1imlA47 LEU 37 HB3 -0.01 -0.08 -0.12 -0.04 1.64 1.39 1imlA47 LEU 37 HG -0.09 -0.05 -0.23 -0.04 1.64 1.23 1imlA47 LEU 37 HD13 -0.16 -0.04 -0.45 -0.04 0.93 0.24 1imlA47 LEU 37 HD23 0.01 0.01 -0.30 -0.04 0.89 0.57 1imlA47 THR 38 H 0.01 0.32 0.22 -0.55 8.28 8.27 1imlA47 THR 38 HA -0.00 0.06 0.15 -0.75 4.39 3.85 1imlA47 THR 38 HB 0.00 0.07 0.09 -0.04 4.32 4.44 1imlA47 THR 38 HG23 0.00 0.01 0.16 -0.04 1.22 1.35 1imlA47 SER 39 H 0.02 0.20 0.16 -0.55 8.46 8.30 1imlA47 SER 39 HA 0.02 0.07 0.36 -0.75 4.49 4.18 1imlA47 SER 39 HB2 0.02 0.11 0.15 -0.04 3.95 4.20 1imlA47 SER 39 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1imlA47 GLY 40 H 0.05 -0.10 -0.39 -0.55 8.43 7.44 1imlA47 GLY 40 HA2 0.14 -0.00 0.24 -0.51 4.01 3.88 1imlA47 GLY 40 HA3 0.04 0.12 0.42 -0.51 4.01 4.09 1imlA47 GLY 41 H 0.10 -0.04 -0.27 -0.55 8.43 7.66 1imlA47 GLY 41 HA2 0.04 0.20 0.50 -0.51 4.01 4.23 1imlA47 GLY 41 HA3 0.05 0.07 0.41 -0.51 4.01 4.03 1imlA47 HIS 42 H 0.27 -0.10 -0.36 -0.55 8.41 7.67 1imlA47 HIS 42 HA -0.05 0.05 0.34 -0.75 4.63 4.21 1imlA47 HIS 42 HB2 -0.16 0.15 0.06 -0.04 3.26 3.27 1imlA47 HIS 42 HB3 -0.12 -0.11 -0.17 -0.04 3.20 2.76 1imlA47 HIS 42 HD2 -0.45 -0.01 -0.18 -0.04 6.97 6.28 1imlA47 HIS 42 HE1 -0.12 0.10 -0.14 -0.04 7.75 7.55 1imlA47 ALA 43 H -0.02 0.59 0.27 -0.55 8.40 8.69 1imlA47 ALA 43 HA -0.35 -0.03 0.37 -0.75 4.34 3.58 1imlA47 ALA 43 HB3 -0.32 0.11 0.02 -0.04 1.41 1.18 1imlA47 GLU 44 H -0.28 0.17 0.17 -0.55 8.60 8.10 1imlA47 GLU 44 HA -0.03 0.20 0.78 -0.75 4.29 4.48 1imlA47 GLU 44 HB2 0.11 -0.13 -0.06 -0.04 2.09 1.97 1imlA47 GLU 44 HB3 -0.00 0.03 -0.09 -0.04 1.99 1.88 1imlA47 GLU 44 HG2 0.01 0.02 0.06 -0.04 2.34 2.39 1imlA47 GLU 44 HG3 -0.07 0.07 0.17 -0.04 2.34 2.46 1imlA47 HIS 45 H 0.22 0.47 0.07 -0.55 8.41 8.63 1imlA47 HIS 45 HA -0.01 0.18 0.80 -0.75 4.63 4.84 1imlA47 HIS 45 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.19 1imlA47 HIS 45 HB3 0.10 0.08 0.11 -0.04 3.20 3.45 1imlA47 HIS 45 HD2 -0.18 0.07 0.10 -0.04 6.97 6.91 1imlA47 HIS 45 HE1 -0.78 -0.03 -0.01 -0.04 7.75 6.89 1imlA47 GLU 46 H 0.01 0.11 -0.72 -0.55 8.60 7.45 1imlA47 GLU 46 HA 0.06 -0.06 0.29 -0.75 4.29 3.82 1imlA47 GLU 46 HB2 -0.15 -0.00 -0.33 -0.04 2.09 1.57 1imlA47 GLU 46 HB3 -0.04 0.13 0.35 -0.04 1.99 2.39 1imlA47 GLU 46 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1imlA47 GLU 46 HG3 -0.04 0.01 0.00 -0.04 2.34 2.27 1imlA47 GLY 47 H 0.23 0.03 0.01 -0.55 8.43 8.14 1imlA47 GLY 47 HA2 0.27 0.19 0.27 -0.51 4.01 4.24 1imlA47 GLY 47 HA3 0.13 0.13 0.49 -0.51 4.01 4.25 1imlA47 LYS 48 H 0.21 -0.14 -0.41 -0.55 8.42 7.53 1imlA47 LYS 48 HA 0.06 0.10 0.45 -0.75 4.32 4.17 1imlA47 LYS 48 HB2 0.28 0.02 -0.39 -0.04 1.87 1.74 1imlA47 LYS 48 HB3 0.22 -0.03 0.01 -0.04 1.79 1.95 1imlA47 LYS 48 HG2 0.07 -0.08 0.05 -0.04 1.46 1.47 1imlA47 LYS 48 HG3 0.10 0.13 0.34 -0.04 1.46 1.98 1imlA47 LYS 48 HD2 0.16 0.18 -0.09 -0.04 1.69 1.89 1imlA47 LYS 48 HD3 0.20 -0.09 -0.05 -0.04 1.68 1.69 1imlA47 LYS 48 HE2 0.08 -0.07 0.04 -0.04 2.99 3.00 1imlA47 LYS 48 HE3 0.09 0.08 0.09 -0.04 2.99 3.21 1imlA47 PRO 49 HA -0.12 0.06 0.57 -0.51 4.44 4.45 1imlA47 PRO 49 HB2 -0.34 0.03 -0.16 -0.04 2.28 1.77 1imlA47 PRO 49 HB3 -0.57 -0.04 -0.04 -0.04 2.02 1.32 1imlA47 PRO 49 HG2 -0.34 0.16 0.05 -0.04 2.03 1.86 1imlA47 PRO 49 HG3 -0.84 -0.04 -0.06 -0.04 2.03 1.05 1imlA47 PRO 49 HD2 -0.15 0.19 0.15 -0.04 3.68 3.83 1imlA47 PRO 49 HD3 -0.16 0.05 -0.00 -0.04 3.65 3.49 1imlA47 TYR 50 H 0.05 0.81 0.41 -0.55 8.29 9.02 1imlA47 TYR 50 HA -0.04 0.05 0.50 -0.75 4.56 4.31 1imlA47 TYR 50 HB2 0.04 0.17 -0.10 -0.04 3.06 3.13 1imlA47 TYR 50 HB3 0.02 -0.34 0.15 -0.04 2.98 2.77 1imlA47 TYR 50 HD2 0.03 -0.19 -0.15 -0.04 7.15 6.80 1imlA47 TYR 50 HE2 0.08 0.12 -0.17 -0.04 6.85 6.84 1imlA47 CYS 51 H 0.18 -0.05 0.10 -0.55 8.50 8.18 1imlA47 CYS 51 HA 0.07 0.17 0.32 -0.75 4.58 4.39 1imlA47 CYS 51 HB2 0.10 -0.17 -0.05 -0.04 2.97 2.81 1imlA47 CYS 51 HB3 0.09 -0.04 0.13 -0.04 2.97 3.10 1imlA47 ASN 52 H 0.08 0.14 0.29 -0.55 8.53 8.49 1imlA47 ASN 52 HA 0.06 0.19 0.80 -0.75 4.76 5.05 1imlA47 ASN 52 HB2 0.03 0.21 -0.06 -0.04 2.88 3.02 1imlA47 ASN 52 HB3 0.13 -0.01 0.10 -0.04 2.79 2.97 1imlA47 ASN 52 HD21 -0.02 0.21 -0.03 -0.04 7.03 7.15 1imlA47 ASN 52 HD22 0.01 -0.08 0.03 -0.04 7.74 7.67 1imlA47 HIS 53 H 0.14 0.17 0.24 -0.55 8.41 8.42 1imlA47 HIS 53 HA 0.08 -0.12 0.43 -0.75 4.63 4.27 1imlA47 HIS 53 HB2 0.04 0.02 -0.19 -0.04 3.26 3.09 1imlA47 HIS 53 HB3 0.03 0.06 -0.07 -0.04 3.20 3.18 1imlA47 HIS 53 HD2 0.02 0.02 0.02 -0.04 6.97 6.99 1imlA47 HIS 53 HE1 0.03 0.00 -0.02 -0.04 7.75 7.71 1imlA47 PRO 54 HA 0.34 0.15 0.31 -0.51 4.44 4.73 1imlA47 PRO 54 HB2 0.07 0.08 -0.08 -0.04 2.28 2.31 1imlA47 PRO 54 HB3 0.10 0.10 0.06 -0.04 2.02 2.23 1imlA47 PRO 54 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 1imlA47 PRO 54 HG3 0.05 0.08 0.05 -0.04 2.03 2.17 1imlA47 PRO 54 HD2 0.06 0.03 0.12 -0.04 3.68 3.85 1imlA47 PRO 54 HD3 0.07 0.18 0.35 -0.04 3.65 4.21 1imlA47 CYS 55 H 0.07 0.13 -0.23 -0.55 8.50 7.93 1imlA47 CYS 55 HA 0.00 0.15 0.21 -0.75 4.58 4.18 1imlA47 CYS 55 HB2 0.08 -0.07 -0.06 -0.04 2.97 2.89 1imlA47 CYS 55 HB3 0.02 0.06 -0.08 -0.04 2.97 2.92 1imlA47 TYR 56 H 0.08 0.02 -0.46 -0.55 8.29 7.38 1imlA47 TYR 56 HA -0.04 0.06 0.27 -0.75 4.56 4.09 1imlA47 TYR 56 HB2 -0.03 0.24 -0.12 -0.04 3.06 3.11 1imlA47 TYR 56 HB3 -0.21 0.28 -0.05 -0.04 2.98 2.96 1imlA47 TYR 56 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.08 1imlA47 TYR 56 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1imlA47 SER 57 H -0.28 0.05 -0.38 -0.55 8.46 7.30 1imlA47 SER 57 HA -0.24 0.26 0.50 -0.75 4.49 4.26 1imlA47 SER 57 HB2 0.01 -0.02 0.09 -0.04 3.95 3.99 1imlA47 SER 57 HB3 -0.09 0.03 0.09 -0.04 3.93 3.92 1imlA47 ALA 58 H -0.06 0.24 -0.57 -0.55 8.40 7.47 1imlA47 ALA 58 HA -0.00 0.10 0.47 -0.75 4.34 4.15 1imlA47 ALA 58 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 1imlA47 MET 59 H -0.10 0.17 0.12 -0.55 8.47 8.11 1imlA47 MET 59 HA -0.06 0.23 0.80 -0.75 4.52 4.73 1imlA47 MET 59 HB2 -0.21 -0.03 0.06 -0.04 2.15 1.93 1imlA47 MET 59 HB3 -0.21 -0.00 -0.06 -0.04 2.03 1.72 1imlA47 MET 59 HG2 -0.08 0.04 0.01 -0.04 2.63 2.56 1imlA47 MET 59 HG3 -0.07 -0.03 -0.18 -0.04 2.56 2.24 1imlA47 MET 59 HE3 -0.05 -0.00 -0.02 -0.04 2.10 1.99 1imlA47 PHE 60 H -0.04 0.05 -0.02 -0.55 8.34 7.78 1imlA47 PHE 60 HA -0.12 0.01 0.46 -0.75 4.62 4.22 1imlA47 PHE 60 HB2 -0.16 0.12 0.23 -0.04 3.15 3.30 1imlA47 PHE 60 HB3 -0.04 0.01 0.17 -0.04 3.06 3.17 1imlA47 PHE 60 HD2 -0.19 -0.01 0.04 -0.04 7.28 7.08 1imlA47 PHE 60 HE2 -0.56 -0.01 -0.01 -0.04 7.38 6.75 1imlA47 PHE 60 HZ -0.49 0.03 -0.01 -0.04 7.32 6.81 1imlA47 GLY 61 H 0.13 0.23 0.09 -0.55 8.43 8.33 1imlA47 GLY 61 HA2 0.06 -0.01 0.30 -0.51 4.01 3.84 1imlA47 GLY 61 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1imlA47 PRO 62 HA 0.06 0.12 0.38 -0.51 4.44 4.48 1imlA47 PRO 62 HB2 0.10 0.04 -0.22 -0.04 2.28 2.16 1imlA47 PRO 62 HB3 0.05 0.03 0.01 -0.04 2.02 2.06 1imlA47 PRO 62 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1imlA47 PRO 62 HG3 0.09 0.06 0.03 -0.04 2.03 2.17 1imlA47 PRO 62 HD2 0.08 0.12 0.11 -0.04 3.68 3.96 1imlA47 PRO 62 HD3 0.16 0.07 0.12 -0.04 3.65 3.96 1imlA47 LYS 63 H 0.06 0.09 -0.13 -0.55 8.42 7.89 1imlA47 LYS 63 HA 0.04 -0.02 0.35 -0.75 4.32 3.95 1imlA47 LYS 63 HB2 0.04 0.17 -0.30 -0.04 1.87 1.74 1imlA47 LYS 63 HB3 0.05 0.01 0.30 -0.04 1.79 2.10 1imlA47 LYS 63 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1imlA47 LYS 63 HG3 0.02 0.01 0.00 -0.04 1.46 1.46 1imlA47 LYS 63 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1imlA47 LYS 63 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1imlA47 LYS 63 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1imlA47 LYS 63 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1imlA47 GLY 64 H 0.09 0.69 0.42 -0.55 8.43 9.08 1imlA47 GLY 64 HA2 0.16 0.02 0.54 -0.51 4.01 4.22 1imlA47 GLY 64 HA3 0.06 0.00 0.28 -0.51 4.01 3.84 1imlA47 PHE 65 H 0.08 0.12 0.15 -0.55 8.34 8.14 1imlA47 PHE 65 HA 0.01 0.26 0.82 -0.75 4.62 4.96 1imlA47 PHE 65 HB2 0.01 -0.10 0.17 -0.04 3.15 3.19 1imlA47 PHE 65 HB3 0.02 0.09 -0.02 -0.04 3.06 3.11 1imlA47 PHE 65 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 1imlA47 PHE 65 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 1imlA47 PHE 65 HZ 0.02 0.02 -0.05 -0.04 7.32 7.26 1imlA47 GLY 66 H 0.20 0.26 0.12 -0.55 8.43 8.46 1imlA47 GLY 66 HA2 -0.15 0.03 0.85 -0.51 4.01 4.23 1imlA47 GLY 66 HA3 -0.00 0.10 0.29 -0.51 4.01 3.88 1imlA47 ARG 67 H -0.13 0.00 0.13 -0.55 8.46 7.90 1imlA47 ARG 67 HA 0.03 0.15 0.37 -0.75 4.34 4.14 1imlA47 ARG 67 HB2 0.07 0.03 0.21 -0.04 1.90 2.17 1imlA47 ARG 67 HB3 0.14 0.14 -0.06 -0.04 1.80 1.98 1imlA47 ARG 67 HG2 0.18 -0.08 -0.16 -0.04 1.67 1.57 1imlA47 ARG 67 HG3 0.09 0.02 -0.05 -0.04 1.67 1.69 1imlA47 ARG 67 HD2 0.17 0.03 -0.01 -0.04 3.22 3.37 1imlA47 ARG 67 HD3 0.47 -0.00 -0.07 -0.04 3.22 3.58 1imlA47 GLY 68 H -0.06 -0.12 0.17 -0.55 8.43 7.87 1imlA47 GLY 68 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 1imlA47 GLY 68 HA3 -0.03 0.19 0.40 -0.51 4.01 4.05 1imlA47 GLY 69 H -0.04 0.11 0.10 -0.55 8.43 8.05 1imlA47 GLY 69 HA2 -0.13 0.14 0.91 -0.51 4.01 4.42 1imlA47 GLY 69 HA3 -0.11 0.11 0.40 -0.51 4.01 3.90 1imlA47 ALA 70 H -0.04 0.13 -0.08 -0.55 8.40 7.86 1imlA47 ALA 70 HA 0.19 0.19 0.48 -0.75 4.34 4.45 1imlA47 ALA 70 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 1imlA47 GLU 71 H -0.09 -0.01 0.06 -0.55 8.60 8.01 1imlA47 GLU 71 HA -0.01 0.13 0.36 -0.75 4.29 4.01 1imlA47 GLU 71 HB2 -0.06 0.02 0.20 -0.04 2.09 2.20 1imlA47 GLU 71 HB3 -0.08 -0.15 0.23 -0.04 1.99 1.94 1imlA47 GLU 71 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1imlA47 GLU 71 HG3 -0.02 0.05 0.10 -0.04 2.34 2.43 1imlA47 SER 72 H -0.06 -0.14 0.04 -0.55 8.46 7.75 1imlA47 SER 72 HA 0.05 0.27 0.69 -0.75 4.49 4.75 1imlA47 SER 72 HB2 0.01 0.00 -0.32 -0.04 3.95 3.61 1imlA47 SER 72 HB3 0.03 -0.27 -0.08 -0.04 3.93 3.57 1imlA47 HIS 73 H -0.07 -0.06 0.09 -0.55 8.41 7.83 1imlA47 HIS 73 HA -0.01 0.03 0.15 -0.75 4.63 4.06 1imlA47 HIS 73 HB2 -0.01 0.27 -0.02 -0.04 3.26 3.47 1imlA47 HIS 73 HB3 -0.02 0.05 0.20 -0.04 3.20 3.39 1imlA47 HIS 73 HD2 -0.01 -0.02 -0.38 -0.04 6.97 6.51 1imlA47 HIS 73 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 1imlA47 THR 74 H 0.05 -0.13 -0.33 -0.55 8.28 7.32 1imlA47 THR 74 HA 0.06 0.15 0.37 -0.75 4.39 4.22 1imlA47 THR 74 HB 0.11 0.05 -0.02 -0.04 4.32 4.43 1imlA47 THR 74 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 1imlA47 PHE 75 H 0.16 -0.01 0.03 -0.55 8.34 7.97 1imlA47 PHE 75 HA 0.01 0.26 0.79 -0.75 4.62 4.92 1imlA47 PHE 75 HB2 -0.00 -0.01 0.01 -0.04 3.15 3.10 1imlA47 PHE 75 HB3 -0.01 -0.13 0.09 -0.04 3.06 2.97 1imlA47 PHE 75 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.05 1imlA47 PHE 75 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1imlA47 PHE 75 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1imlA47 LYS 76 H 0.22 0.05 0.02 -0.55 8.42 8.16 1imlA47 LYS 76 HA 0.05 0.31 0.44 -0.75 4.32 4.36 1imlA47 LYS 76 HB2 0.20 -0.04 0.03 -0.04 1.87 2.03 1imlA47 LYS 76 HB3 0.07 0.02 0.07 -0.04 1.79 1.91 1imlA47 LYS 76 HG2 0.11 0.18 0.03 -0.04 1.46 1.74 1imlA47 LYS 76 HG3 0.24 -0.01 -0.05 -0.04 1.46 1.60 1imlA47 LYS 76 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 1imlA47 LYS 76 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1imlA47 LYS 76 HE2 0.01 0.02 0.06 -0.04 2.99 3.04 1imlA47 LYS 76 HE3 0.02 0.03 0.02 -0.04 2.99 3.02