============================================================================= 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 21.019 6.122 -3.632 -99.200 -91.000 PHE 12 1.000 16.743 11.736 1.438 -99.200 -91.000 TRP 23 1.040 6.049 3.134 0.744 -99.200 -91.000 TRP6 23 1.020 4.979 1.037 0.704 -99.200 -91.000 HIS 24 0.900 12.408 1.223 -4.316 -99.200 -91.000 HIS 42 0.900 0.478 5.882 -0.662 -99.200 -91.000 HIS 45 0.900 -4.312 -6.224 3.197 -99.200 -91.000 TYR 50 0.840 -3.935 -2.979 -2.979 -99.200 -91.000 HIS 53 0.900 -12.047 5.833 0.757 -99.200 -91.000 TYR 56 0.840 -6.646 0.155 3.152 -99.200 -91.000 PHE 60 1.000 -6.947 -5.115 1.386 -99.200 -91.000 PHE 65 1.000 -8.398 7.351 10.271 -99.200 -91.000 HIS 73 0.900 10.060 0.008 21.432 -99.200 -91.000 PHE 75 1.000 4.635 -6.109 24.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA12 PRO 1 HA -0.16 -0.09 0.27 -0.51 4.44 3.96 1imlA12 PRO 1 HB2 -0.17 -0.01 0.01 -0.04 2.28 2.08 1imlA12 PRO 1 HB3 -0.15 -0.06 0.02 -0.04 2.02 1.79 1imlA12 PRO 1 HG2 -0.21 0.01 0.07 -0.04 2.03 1.86 1imlA12 PRO 1 HG3 -0.19 -0.01 0.02 -0.04 2.03 1.82 1imlA12 PRO 1 HD2 -0.14 -0.01 0.04 -0.04 3.68 3.53 1imlA12 PRO 1 HD3 -0.12 0.02 0.05 -0.04 3.65 3.55 1imlA12 LYS 2 H -0.19 0.24 0.19 -0.55 8.42 8.11 1imlA12 LYS 2 HA -0.12 -0.03 1.02 -0.75 4.32 4.44 1imlA12 LYS 2 HB2 -0.09 0.15 0.05 -0.04 1.87 1.94 1imlA12 LYS 2 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.61 1imlA12 LYS 2 HG2 -0.14 -0.09 0.08 -0.04 1.46 1.28 1imlA12 LYS 2 HG3 -0.11 0.04 -0.09 -0.04 1.46 1.26 1imlA12 LYS 2 HD2 -0.09 -0.01 -0.15 -0.04 1.69 1.40 1imlA12 LYS 2 HD3 -0.09 0.00 -0.05 -0.04 1.68 1.50 1imlA12 LYS 2 HE2 -0.06 -0.01 -0.06 -0.04 2.99 2.81 1imlA12 LYS 2 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.82 1imlA12 CYS 3 H -0.10 0.51 0.22 -0.55 8.50 8.58 1imlA12 CYS 3 HA -0.33 0.34 0.41 -0.75 4.58 4.24 1imlA12 CYS 3 HB2 -0.24 0.08 0.03 -0.04 2.97 2.80 1imlA12 CYS 3 HB3 0.07 -0.30 0.26 -0.04 2.97 2.96 1imlA12 PRO 4 HA -0.21 0.09 0.40 -0.51 4.44 4.21 1imlA12 PRO 4 HB2 -0.50 0.04 -0.08 -0.04 2.28 1.70 1imlA12 PRO 4 HB3 -0.45 -0.01 0.08 -0.04 2.02 1.60 1imlA12 PRO 4 HG2 -4.46 0.01 -0.07 -0.04 2.03 -2.53 1imlA12 PRO 4 HG3 -1.18 0.05 0.05 -0.04 2.03 0.91 1imlA12 PRO 4 HD2 -0.98 -0.09 0.16 -0.04 3.68 2.73 1imlA12 PRO 4 HD3 -0.90 0.57 0.43 -0.04 3.65 3.71 1imlA12 LYS 5 H 0.10 -0.17 -0.56 -0.55 8.42 7.24 1imlA12 LYS 5 HA 0.25 0.39 0.84 -0.75 4.32 5.05 1imlA12 LYS 5 HB2 0.51 -0.07 0.09 -0.04 1.87 2.36 1imlA12 LYS 5 HB3 0.23 -0.19 0.10 -0.04 1.79 1.89 1imlA12 LYS 5 HG2 0.17 0.09 0.10 -0.04 1.46 1.77 1imlA12 LYS 5 HG3 0.11 -0.00 -0.03 -0.04 1.46 1.49 1imlA12 LYS 5 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.66 1imlA12 LYS 5 HD3 0.11 0.00 -0.27 -0.04 1.68 1.49 1imlA12 LYS 5 HE2 0.07 -0.01 0.03 -0.04 2.99 3.03 1imlA12 LYS 5 HE3 0.09 0.10 0.18 -0.04 2.99 3.32 1imlA12 CYS 6 H 0.18 -0.04 0.06 -0.55 8.50 8.15 1imlA12 CYS 6 HA 0.08 0.24 0.51 -0.75 4.58 4.65 1imlA12 CYS 6 HB2 0.07 0.06 0.03 -0.04 2.97 3.09 1imlA12 CYS 6 HB3 0.11 0.02 0.01 -0.04 2.97 3.07 1imlA12 ASP 7 H 0.06 0.15 -0.08 -0.55 8.40 7.98 1imlA12 ASP 7 HA -0.00 0.15 0.29 -0.75 4.63 4.31 1imlA12 ASP 7 HB2 0.02 0.05 -0.47 -0.04 2.71 2.27 1imlA12 ASP 7 HB3 0.01 -0.01 0.31 -0.04 2.70 2.97 1imlA12 LYS 8 H 0.13 -0.05 0.11 -0.55 8.42 8.04 1imlA12 LYS 8 HA 0.04 0.28 0.87 -0.75 4.32 4.76 1imlA12 LYS 8 HB2 0.09 -0.00 -0.06 -0.04 1.87 1.86 1imlA12 LYS 8 HB3 0.28 0.03 -0.04 -0.04 1.79 2.02 1imlA12 LYS 8 HG2 0.04 -0.05 0.20 -0.04 1.46 1.60 1imlA12 LYS 8 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 1imlA12 LYS 8 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.54 1imlA12 LYS 8 HD3 0.05 0.14 0.13 -0.04 1.68 1.96 1imlA12 LYS 8 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 1imlA12 LYS 8 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1imlA12 GLU 9 H 0.07 0.22 0.18 -0.55 8.60 8.52 1imlA12 GLU 9 HA -0.03 0.15 1.07 -0.75 4.29 4.72 1imlA12 GLU 9 HB2 -0.06 -0.01 -0.15 -0.04 2.09 1.83 1imlA12 GLU 9 HB3 -0.08 0.18 0.07 -0.04 1.99 2.11 1imlA12 GLU 9 HG2 -0.04 0.05 -0.15 -0.04 2.34 2.15 1imlA12 GLU 9 HG3 -0.01 -0.06 -0.00 -0.04 2.34 2.22 1imlA12 VAL 10 H -0.08 0.60 0.14 -0.55 8.24 8.36 1imlA12 VAL 10 HA 0.30 0.05 0.11 -0.75 4.13 3.84 1imlA12 VAL 10 HB -0.15 0.06 -0.16 -0.04 2.12 1.82 1imlA12 VAL 10 HG13 -0.01 0.04 -0.26 -0.04 0.97 0.71 1imlA12 VAL 10 HG23 -0.72 -0.04 -0.45 -0.04 0.95 -0.30 1imlA12 TYR 11 H 0.28 0.12 0.13 -0.55 8.29 8.27 1imlA12 TYR 11 HA 0.02 0.13 0.72 -0.75 4.56 4.68 1imlA12 TYR 11 HB2 0.07 0.05 0.11 -0.04 3.06 3.25 1imlA12 TYR 11 HB3 0.08 -0.07 -0.14 -0.04 2.98 2.81 1imlA12 TYR 11 HD2 0.06 -0.11 0.06 -0.04 7.15 7.12 1imlA12 TYR 11 HE2 0.04 0.01 0.02 -0.04 6.85 6.88 1imlA12 PHE 12 H 0.50 0.15 0.06 -0.55 8.34 8.50 1imlA12 PHE 12 HA 0.09 0.14 -0.07 -0.75 4.62 4.03 1imlA12 PHE 12 HB2 0.16 0.01 0.19 -0.04 3.15 3.47 1imlA12 PHE 12 HB3 0.09 -0.05 0.21 -0.04 3.06 3.27 1imlA12 PHE 12 HD2 0.06 -0.00 0.02 -0.04 7.28 7.31 1imlA12 PHE 12 HE2 0.02 0.01 -0.02 -0.04 7.38 7.36 1imlA12 PHE 12 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1imlA12 ALA 13 H 0.27 0.11 0.10 -0.55 8.40 8.33 1imlA12 ALA 13 HA 0.11 0.09 -0.14 -0.75 4.34 3.66 1imlA12 ALA 13 HB3 0.05 0.01 0.12 -0.04 1.41 1.55 1imlA12 GLU 14 H 0.20 0.14 -0.84 -0.55 8.60 7.56 1imlA12 GLU 14 HA 0.11 0.11 0.65 -0.75 4.29 4.40 1imlA12 GLU 14 HB2 0.23 0.17 -0.00 -0.04 2.09 2.45 1imlA12 GLU 14 HB3 0.20 -0.13 0.21 -0.04 1.99 2.23 1imlA12 GLU 14 HG2 0.08 -0.03 -0.23 -0.04 2.34 2.12 1imlA12 GLU 14 HG3 0.13 -0.06 -0.08 -0.04 2.34 2.29 1imlA12 ARG 15 H 0.16 0.35 -0.06 -0.55 8.46 8.36 1imlA12 ARG 15 HA 0.12 0.32 0.63 -0.75 4.34 4.65 1imlA12 ARG 15 HB2 0.11 -0.11 -0.09 -0.04 1.90 1.76 1imlA12 ARG 15 HB3 0.16 0.10 -0.03 -0.04 1.80 1.99 1imlA12 ARG 15 HG2 0.39 -0.10 -0.04 -0.04 1.67 1.88 1imlA12 ARG 15 HG3 0.18 -0.06 -0.05 -0.04 1.67 1.70 1imlA12 ARG 15 HD2 0.14 -0.04 -0.53 -0.04 3.22 2.75 1imlA12 ARG 15 HD3 0.19 -0.03 -0.18 -0.04 3.22 3.16 1imlA12 VAL 16 H 0.16 0.32 0.24 -0.55 8.24 8.40 1imlA12 VAL 16 HA 0.11 0.10 0.39 -0.75 4.13 3.97 1imlA12 VAL 16 HB 0.01 0.05 0.05 -0.04 2.12 2.19 1imlA12 VAL 16 HG13 0.02 -0.00 -0.37 -0.04 0.97 0.57 1imlA12 VAL 16 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.57 1imlA12 THR 17 H 0.15 0.22 0.12 -0.55 8.28 8.22 1imlA12 THR 17 HA 0.29 0.23 0.90 -0.75 4.39 5.06 1imlA12 THR 17 HB 0.11 0.02 0.04 -0.04 4.32 4.45 1imlA12 THR 17 HG23 0.08 -0.00 -0.14 -0.04 1.22 1.12 1imlA12 SER 18 H 0.33 0.55 0.09 -0.55 8.46 8.89 1imlA12 SER 18 HA 0.14 -0.01 0.42 -0.75 4.49 4.28 1imlA12 SER 18 HB2 0.31 0.28 -0.14 -0.04 3.95 4.36 1imlA12 SER 18 HB3 0.55 0.00 -0.16 -0.04 3.93 4.29 1imlA12 LEU 19 H 0.08 0.21 0.13 -0.55 8.37 8.24 1imlA12 LEU 19 HA 0.06 0.10 0.27 -0.75 4.35 4.03 1imlA12 LEU 19 HB2 0.21 0.19 -0.21 -0.04 1.64 1.79 1imlA12 LEU 19 HB3 0.07 0.02 0.13 -0.04 1.64 1.82 1imlA12 LEU 19 HG 0.13 -0.02 -0.11 -0.04 1.64 1.60 1imlA12 LEU 19 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1imlA12 LEU 19 HD23 0.17 0.02 -0.33 -0.04 0.89 0.70 1imlA12 GLY 20 H 0.08 -0.01 -0.40 -0.55 8.43 7.55 1imlA12 GLY 20 HA2 0.03 -0.04 0.18 -0.51 4.01 3.67 1imlA12 GLY 20 HA3 0.01 0.12 0.38 -0.51 4.01 4.01 1imlA12 LYS 21 H 0.01 0.38 -0.38 -0.55 8.42 7.88 1imlA12 LYS 21 HA -0.12 0.07 0.58 -0.75 4.32 4.10 1imlA12 LYS 21 HB2 -0.40 0.04 0.06 -0.04 1.87 1.53 1imlA12 LYS 21 HB3 -0.27 -0.05 0.21 -0.04 1.79 1.64 1imlA12 LYS 21 HG2 -0.10 0.08 -0.48 -0.04 1.46 0.92 1imlA12 LYS 21 HG3 -0.17 -0.04 -0.04 -0.04 1.46 1.16 1imlA12 LYS 21 HD2 -0.12 -0.08 0.03 -0.04 1.69 1.48 1imlA12 LYS 21 HD3 -0.11 0.03 0.18 -0.04 1.68 1.74 1imlA12 LYS 21 HE2 -0.05 0.04 -0.13 -0.04 2.99 2.81 1imlA12 LYS 21 HE3 -0.07 -0.07 -0.03 -0.04 2.99 2.78 1imlA12 ASP 22 H -0.22 0.05 0.12 -0.55 8.40 7.81 1imlA12 ASP 22 HA 0.07 0.24 0.87 -0.75 4.63 5.06 1imlA12 ASP 22 HB2 -0.13 -0.05 -0.15 -0.04 2.71 2.33 1imlA12 ASP 22 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 1imlA12 TRP 23 H 0.26 0.58 0.34 -0.55 7.97 8.60 1imlA12 TRP 23 HA -0.23 0.03 0.81 -0.75 4.62 4.48 1imlA12 TRP 23 HB2 -0.06 0.04 -0.28 -0.04 3.23 2.88 1imlA12 TRP 23 HB3 -0.08 -0.10 -0.04 -0.04 3.23 2.97 1imlA12 TRP 23 HD1 0.01 0.12 -0.41 -0.04 7.22 6.89 1imlA12 TRP 23 HE1 0.06 0.08 -0.05 -0.04 10.20 10.25 1imlA12 TRP 23 HE3 -0.03 -0.16 -0.06 -0.04 7.59 7.30 1imlA12 TRP 23 HZ2 0.04 -0.03 -0.23 -0.04 7.44 7.17 1imlA12 TRP 23 HZ3 0.00 0.39 -0.26 -0.04 7.13 7.22 1imlA12 TRP 23 HH2 0.03 -0.12 -0.28 -0.04 7.19 6.77 1imlA12 HIS 24 H 0.05 0.02 0.13 -0.55 8.41 8.06 1imlA12 HIS 24 HA 0.11 0.53 0.70 -0.75 4.63 5.21 1imlA12 HIS 24 HB2 0.09 -0.10 0.12 -0.04 3.26 3.33 1imlA12 HIS 24 HB3 0.07 0.05 0.13 -0.04 3.20 3.40 1imlA12 HIS 24 HD2 0.08 0.12 -0.11 -0.04 6.97 7.01 1imlA12 HIS 24 HE1 0.02 -0.15 -0.15 -0.04 7.75 7.43 1imlA12 ARG 25 H 0.16 0.41 0.23 -0.55 8.46 8.71 1imlA12 ARG 25 HA 0.03 0.09 0.27 -0.75 4.34 3.97 1imlA12 ARG 25 HB2 0.07 -0.02 0.16 -0.04 1.90 2.07 1imlA12 ARG 25 HB3 0.03 -0.01 0.02 -0.04 1.80 1.80 1imlA12 ARG 25 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 1imlA12 ARG 25 HG3 0.06 0.14 -0.19 -0.04 1.67 1.64 1imlA12 ARG 25 HD2 0.02 -0.05 0.00 -0.04 3.22 3.15 1imlA12 ARG 25 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 1imlA12 PRO 26 HA 0.00 0.11 0.29 -0.51 4.44 4.33 1imlA12 PRO 26 HB2 0.03 0.02 -0.17 -0.04 2.28 2.12 1imlA12 PRO 26 HB3 0.01 0.05 0.02 -0.04 2.02 2.05 1imlA12 PRO 26 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 1imlA12 PRO 26 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1imlA12 PRO 26 HD2 0.13 -0.05 0.06 -0.04 3.68 3.77 1imlA12 PRO 26 HD3 0.06 0.12 0.17 -0.04 3.65 3.97 1imlA12 CYS 27 H 0.10 0.01 -0.55 -0.55 8.50 7.51 1imlA12 CYS 27 HA 0.04 0.07 0.34 -0.75 4.58 4.28 1imlA12 CYS 27 HB2 0.19 0.03 0.11 -0.04 2.97 3.26 1imlA12 CYS 27 HB3 0.14 0.01 -0.09 -0.04 2.97 2.98 1imlA12 LEU 28 H -0.08 0.39 -0.19 -0.55 8.37 7.94 1imlA12 LEU 28 HA -0.38 -0.04 0.36 -0.75 4.35 3.54 1imlA12 LEU 28 HB2 -0.36 0.03 0.05 -0.04 1.64 1.33 1imlA12 LEU 28 HB3 -0.32 0.16 0.18 -0.04 1.64 1.62 1imlA12 LEU 28 HG -0.86 -0.10 -0.09 -0.04 1.64 0.55 1imlA12 LEU 28 HD13 -1.33 -0.02 -0.13 -0.04 0.93 -0.59 1imlA12 LEU 28 HD23 -0.83 0.01 -0.16 -0.04 0.89 -0.12 1imlA12 LYS 29 H -0.20 0.34 0.38 -0.55 8.42 8.38 1imlA12 LYS 29 HA -0.12 0.02 0.80 -0.75 4.32 4.26 1imlA12 LYS 29 HB2 -0.07 -0.06 -0.28 -0.04 1.87 1.42 1imlA12 LYS 29 HB3 -0.08 0.11 -0.34 -0.04 1.79 1.44 1imlA12 LYS 29 HG2 -0.10 0.12 0.14 -0.04 1.46 1.58 1imlA12 LYS 29 HG3 -0.07 -0.08 -0.24 -0.04 1.46 1.03 1imlA12 LYS 29 HD2 -0.04 0.19 -0.02 -0.04 1.69 1.77 1imlA12 LYS 29 HD3 -0.03 -0.10 -0.00 -0.04 1.68 1.51 1imlA12 LYS 29 HE2 -0.04 -0.06 -0.14 -0.04 2.99 2.72 1imlA12 LYS 29 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1imlA12 CYS 30 H -0.07 0.58 0.11 -0.55 8.50 8.58 1imlA12 CYS 30 HA -0.14 0.07 0.29 -0.75 4.58 4.05 1imlA12 CYS 30 HB2 0.03 0.23 0.18 -0.04 2.97 3.37 1imlA12 CYS 30 HB3 0.02 -0.34 0.20 -0.04 2.97 2.82 1imlA12 GLU 31 H -0.66 0.43 0.29 -0.55 8.60 8.11 1imlA12 GLU 31 HA -0.05 0.16 0.18 -0.75 4.29 3.82 1imlA12 GLU 31 HB2 -0.65 0.11 0.21 -0.04 2.09 1.72 1imlA12 GLU 31 HB3 0.00 -0.01 0.20 -0.04 1.99 2.14 1imlA12 GLU 31 HG2 -0.10 0.02 -0.07 -0.04 2.34 2.15 1imlA12 GLU 31 HG3 -0.11 0.04 0.06 -0.04 2.34 2.28 1imlA12 LYS 32 H 0.13 -0.16 -0.67 -0.55 8.42 7.17 1imlA12 LYS 32 HA 0.13 0.29 0.89 -0.75 4.32 4.88 1imlA12 LYS 32 HB2 0.31 -0.13 0.05 -0.04 1.87 2.05 1imlA12 LYS 32 HB3 0.09 -0.01 0.07 -0.04 1.79 1.90 1imlA12 LYS 32 HG2 0.07 0.12 0.01 -0.04 1.46 1.62 1imlA12 LYS 32 HG3 -0.06 -0.00 -0.03 -0.04 1.46 1.33 1imlA12 LYS 32 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.57 1imlA12 LYS 32 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1imlA12 LYS 32 HE2 -0.11 0.02 0.02 -0.04 2.99 2.88 1imlA12 LYS 32 HE3 -0.07 0.01 0.00 -0.04 2.99 2.89 1imlA12 CYS 33 H 0.09 -0.06 0.08 -0.55 8.50 8.06 1imlA12 CYS 33 HA 0.03 0.27 0.27 -0.75 4.58 4.39 1imlA12 CYS 33 HB2 0.03 0.09 0.04 -0.04 2.97 3.08 1imlA12 CYS 33 HB3 0.04 -0.02 -0.03 -0.04 2.97 2.92 1imlA12 GLY 34 H 0.02 0.09 0.00 -0.55 8.43 8.00 1imlA12 GLY 34 HA2 -0.01 0.17 0.21 -0.51 4.01 3.87 1imlA12 GLY 34 HA3 0.00 0.10 0.54 -0.51 4.01 4.14 1imlA12 LYS 35 H 0.01 -0.05 -0.01 -0.55 8.42 7.80 1imlA12 LYS 35 HA -0.00 0.21 0.86 -0.75 4.32 4.63 1imlA12 LYS 35 HB2 0.01 0.04 -0.03 -0.04 1.87 1.85 1imlA12 LYS 35 HB3 0.02 -0.16 0.11 -0.04 1.79 1.71 1imlA12 LYS 35 HG2 -0.01 0.27 -0.10 -0.04 1.46 1.59 1imlA12 LYS 35 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1imlA12 LYS 35 HD2 0.03 -0.10 0.00 -0.04 1.69 1.58 1imlA12 LYS 35 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1imlA12 LYS 35 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1imlA12 LYS 35 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 1imlA12 THR 36 H -0.02 0.17 0.08 -0.55 8.28 7.96 1imlA12 THR 36 HA -0.06 0.08 0.62 -0.75 4.39 4.27 1imlA12 THR 36 HB -0.03 -0.07 0.08 -0.04 4.32 4.26 1imlA12 THR 36 HG23 -0.05 0.05 -0.07 -0.04 1.22 1.11 1imlA12 LEU 37 H -0.12 0.67 0.33 -0.55 8.37 8.71 1imlA12 LEU 37 HA -0.07 0.01 0.70 -0.75 4.35 4.23 1imlA12 LEU 37 HB2 -0.35 0.14 -0.06 -0.04 1.64 1.34 1imlA12 LEU 37 HB3 -0.25 0.00 -0.02 -0.04 1.64 1.34 1imlA12 LEU 37 HG -0.13 -0.05 -0.11 -0.04 1.64 1.31 1imlA12 LEU 37 HD13 -0.18 -0.05 -0.26 -0.04 0.93 0.39 1imlA12 LEU 37 HD23 -0.00 -0.01 -0.30 -0.04 0.89 0.53 1imlA12 THR 38 H -0.04 0.09 0.11 -0.55 8.28 7.89 1imlA12 THR 38 HA -0.05 0.17 0.70 -0.75 4.39 4.45 1imlA12 THR 38 HB -0.02 0.07 0.10 -0.04 4.32 4.43 1imlA12 THR 38 HG23 0.00 0.07 -0.03 -0.04 1.22 1.22 1imlA12 SER 39 H -0.01 0.13 0.14 -0.55 8.46 8.18 1imlA12 SER 39 HA -0.00 0.10 0.11 -0.75 4.49 3.94 1imlA12 SER 39 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1imlA12 SER 39 HB3 0.01 -0.05 0.10 -0.04 3.93 3.96 1imlA12 GLY 40 H 0.03 -0.03 -0.62 -0.55 8.43 7.27 1imlA12 GLY 40 HA2 0.12 0.21 0.64 -0.51 4.01 4.47 1imlA12 GLY 40 HA3 0.04 -0.00 0.23 -0.51 4.01 3.77 1imlA12 GLY 41 H -0.00 0.20 0.14 -0.55 8.43 8.22 1imlA12 GLY 41 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 1imlA12 GLY 41 HA3 0.02 0.04 0.01 -0.51 4.01 3.57 1imlA12 HIS 42 H 0.13 0.13 -0.65 -0.55 8.41 7.48 1imlA12 HIS 42 HA -0.04 -0.09 0.94 -0.75 4.63 4.69 1imlA12 HIS 42 HB2 -0.13 -0.00 0.17 -0.04 3.26 3.26 1imlA12 HIS 42 HB3 -0.11 0.01 -0.08 -0.04 3.20 2.98 1imlA12 HIS 42 HD2 -0.36 0.16 -0.03 -0.04 6.97 6.69 1imlA12 HIS 42 HE1 -0.14 0.17 -0.14 -0.04 7.75 7.60 1imlA12 ALA 43 H 0.05 0.42 0.31 -0.55 8.40 8.63 1imlA12 ALA 43 HA -0.37 0.16 0.48 -0.75 4.34 3.86 1imlA12 ALA 43 HB3 -0.64 0.01 -0.16 -0.04 1.41 0.58 1imlA12 GLU 44 H -0.27 0.23 0.09 -0.55 8.60 8.09 1imlA12 GLU 44 HA 0.16 0.17 0.53 -0.75 4.29 4.40 1imlA12 GLU 44 HB2 0.16 0.05 -0.49 -0.04 2.09 1.77 1imlA12 GLU 44 HB3 0.13 -0.01 -0.10 -0.04 1.99 1.96 1imlA12 GLU 44 HG2 0.45 0.01 -0.48 -0.04 2.34 2.28 1imlA12 GLU 44 HG3 0.80 0.10 -0.26 -0.04 2.34 2.94 1imlA12 HIS 45 H 0.36 0.73 -0.05 -0.55 8.41 8.90 1imlA12 HIS 45 HA -0.03 0.11 0.91 -0.75 4.63 4.86 1imlA12 HIS 45 HB2 -0.46 -0.05 -0.17 -0.04 3.26 2.54 1imlA12 HIS 45 HB3 -0.04 0.11 0.12 -0.04 3.20 3.34 1imlA12 HIS 45 HD2 -0.77 -0.04 0.01 -0.04 6.97 6.13 1imlA12 HIS 45 HE1 0.13 0.02 -0.03 -0.04 7.75 7.83 1imlA12 GLU 46 H -0.13 0.18 0.12 -0.55 8.60 8.22 1imlA12 GLU 46 HA -0.05 0.04 0.25 -0.75 4.29 3.77 1imlA12 GLU 46 HB2 0.04 0.20 0.07 -0.04 2.09 2.36 1imlA12 GLU 46 HB3 -0.03 0.04 0.16 -0.04 1.99 2.12 1imlA12 GLU 46 HG2 -0.93 -0.17 -0.24 -0.04 2.34 0.95 1imlA12 GLU 46 HG3 -0.24 0.06 -0.11 -0.04 2.34 2.02 1imlA12 GLY 47 H 0.14 0.01 -0.29 -0.55 8.43 7.74 1imlA12 GLY 47 HA2 0.19 -0.08 0.25 -0.51 4.01 3.87 1imlA12 GLY 47 HA3 0.12 0.32 0.72 -0.51 4.01 4.66 1imlA12 LYS 48 H 0.22 0.28 -0.68 -0.55 8.42 7.69 1imlA12 LYS 48 HA 0.09 0.20 0.84 -0.75 4.32 4.70 1imlA12 LYS 48 HB2 0.35 -0.07 0.20 -0.04 1.87 2.31 1imlA12 LYS 48 HB3 0.02 0.00 0.13 -0.04 1.79 1.91 1imlA12 LYS 48 HG2 0.17 0.05 -0.16 -0.04 1.46 1.48 1imlA12 LYS 48 HG3 0.26 -0.03 0.06 -0.04 1.46 1.71 1imlA12 LYS 48 HD2 0.11 -0.05 0.04 -0.04 1.69 1.74 1imlA12 LYS 48 HD3 0.10 0.06 -0.02 -0.04 1.68 1.78 1imlA12 LYS 48 HE2 0.12 -0.07 0.03 -0.04 2.99 3.03 1imlA12 LYS 48 HE3 0.08 -0.01 0.02 -0.04 2.99 3.04 1imlA12 PRO 49 HA -0.00 0.19 0.66 -0.51 4.44 4.78 1imlA12 PRO 49 HB2 -0.32 -0.08 -0.01 -0.04 2.28 1.82 1imlA12 PRO 49 HB3 -0.56 0.08 0.09 -0.04 2.02 1.58 1imlA12 PRO 49 HG2 -0.29 -0.04 0.13 -0.04 2.03 1.79 1imlA12 PRO 49 HG3 -0.77 0.01 -0.01 -0.04 2.03 1.22 1imlA12 PRO 49 HD2 -0.06 0.11 0.29 -0.04 3.68 3.98 1imlA12 PRO 49 HD3 0.14 0.43 0.02 -0.04 3.65 4.19 1imlA12 TYR 50 H 0.09 0.44 0.17 -0.55 8.29 8.43 1imlA12 TYR 50 HA 0.04 -0.05 0.53 -0.75 4.56 4.33 1imlA12 TYR 50 HB2 0.18 -0.02 -0.42 -0.04 3.06 2.75 1imlA12 TYR 50 HB3 0.16 -0.06 -0.16 -0.04 2.98 2.88 1imlA12 TYR 50 HD2 0.16 -0.14 -0.18 -0.04 7.15 6.96 1imlA12 TYR 50 HE2 0.18 0.07 -0.19 -0.04 6.85 6.87 1imlA12 CYS 51 H 0.23 0.06 0.08 -0.55 8.50 8.32 1imlA12 CYS 51 HA 0.10 0.17 0.40 -0.75 4.58 4.50 1imlA12 CYS 51 HB2 0.13 -0.21 -0.01 -0.04 2.97 2.84 1imlA12 CYS 51 HB3 0.11 0.18 -0.31 -0.04 2.97 2.92 1imlA12 ASN 52 H 0.08 0.54 0.50 -0.55 8.53 9.10 1imlA12 ASN 52 HA -0.00 0.00 0.09 -0.75 4.76 4.10 1imlA12 ASN 52 HB2 -0.04 0.17 -0.33 -0.04 2.88 2.64 1imlA12 ASN 52 HB3 0.07 0.11 0.10 -0.04 2.79 3.03 1imlA12 ASN 52 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 1imlA12 ASN 52 HD22 0.03 0.15 -0.00 -0.04 7.74 7.87 1imlA12 HIS 53 H 0.16 0.28 -0.04 -0.55 8.41 8.27 1imlA12 HIS 53 HA 0.09 -0.07 0.52 -0.75 4.63 4.42 1imlA12 HIS 53 HB2 0.04 0.02 -0.15 -0.04 3.26 3.13 1imlA12 HIS 53 HB3 0.04 0.06 -0.15 -0.04 3.20 3.10 1imlA12 HIS 53 HD2 0.04 0.03 0.00 -0.04 6.97 6.99 1imlA12 HIS 53 HE1 0.09 -0.31 0.10 -0.04 7.75 7.59 1imlA12 PRO 54 HA 0.17 0.12 0.34 -0.51 4.44 4.56 1imlA12 PRO 54 HB2 0.04 0.07 -0.14 -0.04 2.28 2.20 1imlA12 PRO 54 HB3 0.12 0.08 0.04 -0.04 2.02 2.23 1imlA12 PRO 54 HG2 0.04 0.05 -0.00 -0.04 2.03 2.08 1imlA12 PRO 54 HG3 0.06 0.08 0.04 -0.04 2.03 2.18 1imlA12 PRO 54 HD2 0.06 0.01 0.14 -0.04 3.68 3.85 1imlA12 PRO 54 HD3 0.08 0.19 0.38 -0.04 3.65 4.26 1imlA12 CYS 55 H 0.07 0.19 -0.16 -0.55 8.50 8.05 1imlA12 CYS 55 HA -0.03 0.14 0.18 -0.75 4.58 4.12 1imlA12 CYS 55 HB2 0.13 -0.05 0.04 -0.04 2.97 3.06 1imlA12 CYS 55 HB3 0.03 0.06 -0.03 -0.04 2.97 3.00 1imlA12 TYR 56 H 0.12 0.33 -0.30 -0.55 8.29 7.89 1imlA12 TYR 56 HA 0.03 0.03 0.36 -0.75 4.56 4.22 1imlA12 TYR 56 HB2 0.08 0.03 -0.21 -0.04 3.06 2.92 1imlA12 TYR 56 HB3 -0.03 0.16 -0.06 -0.04 2.98 3.01 1imlA12 TYR 56 HD2 0.05 0.06 -0.22 -0.04 7.15 7.01 1imlA12 TYR 56 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 1imlA12 SER 57 H -0.11 0.18 -0.23 -0.55 8.46 7.76 1imlA12 SER 57 HA -0.22 -0.00 0.07 -0.75 4.49 3.58 1imlA12 SER 57 HB2 -0.09 0.11 -0.14 -0.04 3.95 3.80 1imlA12 SER 57 HB3 -0.20 -0.08 -0.19 -0.04 3.93 3.42 1imlA12 ALA 58 H -0.14 0.11 -0.58 -0.55 8.40 7.25 1imlA12 ALA 58 HA -0.09 0.07 0.24 -0.75 4.34 3.80 1imlA12 ALA 58 HB3 -0.08 -0.04 -0.09 -0.04 1.41 1.16 1imlA12 MET 59 H -0.26 0.26 -0.07 -0.55 8.47 7.85 1imlA12 MET 59 HA -0.27 0.10 0.83 -0.75 4.52 4.43 1imlA12 MET 59 HB2 -0.31 -0.00 0.19 -0.04 2.15 1.98 1imlA12 MET 59 HB3 -0.78 -0.04 0.13 -0.04 2.03 1.30 1imlA12 MET 59 HG2 -0.24 0.01 0.11 -0.04 2.63 2.48 1imlA12 MET 59 HG3 -0.26 -0.06 0.04 -0.04 2.56 2.24 1imlA12 MET 59 HE3 -0.56 -0.01 -0.04 -0.04 2.10 1.45 1imlA12 PHE 60 H -0.51 0.24 0.06 -0.55 8.34 7.58 1imlA12 PHE 60 HA -0.26 0.11 0.61 -0.75 4.62 4.33 1imlA12 PHE 60 HB2 -0.81 0.20 0.13 -0.04 3.15 2.63 1imlA12 PHE 60 HB3 -0.40 -0.22 0.20 -0.04 3.06 2.60 1imlA12 PHE 60 HD2 -0.46 0.01 0.03 -0.04 7.28 6.81 1imlA12 PHE 60 HE2 -0.85 -0.01 -0.06 -0.04 7.38 6.42 1imlA12 PHE 60 HZ -0.42 0.05 -0.04 -0.04 7.32 6.88 1imlA12 GLY 61 H -0.04 -0.01 0.12 -0.55 8.43 7.96 1imlA12 GLY 61 HA2 -0.06 0.28 0.67 -0.51 4.01 4.38 1imlA12 GLY 61 HA3 -0.03 -0.06 0.22 -0.51 4.01 3.63 1imlA12 PRO 62 HA 0.00 0.06 0.31 -0.51 4.44 4.31 1imlA12 PRO 62 HB2 0.14 -0.12 0.23 -0.04 2.28 2.49 1imlA12 PRO 62 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1imlA12 PRO 62 HG2 0.02 0.02 0.14 -0.04 2.03 2.16 1imlA12 PRO 62 HG3 0.02 0.05 0.13 -0.04 2.03 2.19 1imlA12 PRO 62 HD2 -0.18 -0.01 0.23 -0.04 3.68 3.67 1imlA12 PRO 62 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 1imlA12 LYS 63 H 0.13 0.16 0.12 -0.55 8.42 8.28 1imlA12 LYS 63 HA 0.11 0.15 0.35 -0.75 4.32 4.18 1imlA12 LYS 63 HB2 0.19 -0.09 -0.39 -0.04 1.87 1.54 1imlA12 LYS 63 HB3 0.34 -0.02 -0.18 -0.04 1.79 1.89 1imlA12 LYS 63 HG2 0.20 -0.07 0.07 -0.04 1.46 1.62 1imlA12 LYS 63 HG3 0.12 0.19 0.34 -0.04 1.46 2.07 1imlA12 LYS 63 HD2 0.05 0.18 0.12 -0.04 1.69 2.00 1imlA12 LYS 63 HD3 0.07 -0.14 -0.09 -0.04 1.68 1.47 1imlA12 LYS 63 HE2 0.11 -0.05 -0.02 -0.04 2.99 2.99 1imlA12 LYS 63 HE3 0.11 -0.01 0.02 -0.04 2.99 3.07 1imlA12 GLY 64 H 0.41 0.20 0.03 -0.55 8.43 8.52 1imlA12 GLY 64 HA2 0.22 0.15 0.54 -0.51 4.01 4.41 1imlA12 GLY 64 HA3 0.38 0.02 0.37 -0.51 4.01 4.26 1imlA12 PHE 65 H 0.30 0.60 -0.09 -0.55 8.34 8.60 1imlA12 PHE 65 HA 0.04 0.21 0.84 -0.75 4.62 4.96 1imlA12 PHE 65 HB2 0.10 -0.08 -0.25 -0.04 3.15 2.87 1imlA12 PHE 65 HB3 0.07 -0.11 0.06 -0.04 3.06 3.04 1imlA12 PHE 65 HD2 0.05 0.08 -0.16 -0.04 7.28 7.21 1imlA12 PHE 65 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1imlA12 PHE 65 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.26 1imlA12 GLY 66 H 0.33 0.03 0.15 -0.55 8.43 8.39 1imlA12 GLY 66 HA2 0.16 -0.05 0.41 -0.51 4.01 4.02 1imlA12 GLY 66 HA3 -0.02 0.10 0.58 -0.51 4.01 4.16 1imlA12 ARG 67 H 0.14 -0.03 0.13 -0.55 8.46 8.14 1imlA12 ARG 67 HA 0.06 -0.06 0.38 -0.75 4.34 3.97 1imlA12 ARG 67 HB2 0.06 0.34 -0.16 -0.04 1.90 2.09 1imlA12 ARG 67 HB3 0.05 -0.17 0.13 -0.04 1.80 1.76 1imlA12 ARG 67 HG2 0.03 -0.05 -0.00 -0.04 1.67 1.61 1imlA12 ARG 67 HG3 0.07 -0.09 -0.10 -0.04 1.67 1.50 1imlA12 ARG 67 HD2 0.03 0.11 -0.08 -0.04 3.22 3.24 1imlA12 ARG 67 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 1imlA12 GLY 68 H 0.06 -0.05 0.15 -0.55 8.43 8.03 1imlA12 GLY 68 HA2 0.08 0.13 0.44 -0.51 4.01 4.15 1imlA12 GLY 68 HA3 0.13 0.09 0.28 -0.51 4.01 4.01 1imlA12 GLY 69 H 0.04 -0.05 0.15 -0.55 8.43 8.02 1imlA12 GLY 69 HA2 0.03 0.25 0.69 -0.51 4.01 4.47 1imlA12 GLY 69 HA3 0.02 -0.01 0.22 -0.51 4.01 3.73 1imlA12 ALA 70 H 0.02 -0.23 0.13 -0.55 8.40 7.77 1imlA12 ALA 70 HA 0.01 0.16 0.51 -0.75 4.34 4.26 1imlA12 ALA 70 HB3 0.01 0.00 0.04 -0.04 1.41 1.41 1imlA12 GLU 71 H -0.01 0.08 0.06 -0.55 8.60 8.18 1imlA12 GLU 71 HA -0.03 -0.02 0.34 -0.75 4.29 3.83 1imlA12 GLU 71 HB2 -0.01 -0.13 -0.17 -0.04 2.09 1.74 1imlA12 GLU 71 HB3 -0.00 0.24 0.13 -0.04 1.99 2.32 1imlA12 GLU 71 HG2 -0.02 0.00 0.00 -0.04 2.34 2.28 1imlA12 GLU 71 HG3 -0.03 0.08 -0.00 -0.04 2.34 2.35 1imlA12 SER 72 H -0.02 -0.10 -0.02 -0.55 8.46 7.77 1imlA12 SER 72 HA 0.01 0.27 0.73 -0.75 4.49 4.75 1imlA12 SER 72 HB2 0.01 0.18 -0.38 -0.04 3.95 3.72 1imlA12 SER 72 HB3 0.03 -0.21 -0.05 -0.04 3.93 3.66 1imlA12 HIS 73 H 0.02 -0.07 0.05 -0.55 8.41 7.87 1imlA12 HIS 73 HA -0.07 0.27 0.82 -0.75 4.63 4.89 1imlA12 HIS 73 HB2 -0.04 0.06 -0.16 -0.04 3.26 3.08 1imlA12 HIS 73 HB3 -0.06 -0.23 0.10 -0.04 3.20 2.97 1imlA12 HIS 73 HD2 -0.01 -0.04 -0.05 -0.04 6.97 6.83 1imlA12 HIS 73 HE1 -0.02 0.01 0.00 -0.04 7.75 7.69 1imlA12 THR 74 H -0.06 0.00 0.13 -0.55 8.28 7.80 1imlA12 THR 74 HA -0.51 0.18 0.44 -0.75 4.39 3.73 1imlA12 THR 74 HB -1.79 0.02 -0.04 -0.04 4.32 2.47 1imlA12 THR 74 HG23 -0.42 0.10 0.09 -0.04 1.22 0.96 1imlA12 PHE 75 H -0.06 0.16 0.16 -0.55 8.34 8.05 1imlA12 PHE 75 HA 0.01 0.16 0.86 -0.75 4.62 4.89 1imlA12 PHE 75 HB2 0.02 0.00 0.11 -0.04 3.15 3.24 1imlA12 PHE 75 HB3 0.01 0.03 0.01 -0.04 3.06 3.07 1imlA12 PHE 75 HD2 0.01 0.01 0.01 -0.04 7.28 7.26 1imlA12 PHE 75 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1imlA12 PHE 75 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 1imlA12 LYS 76 H 0.10 0.31 0.03 -0.55 8.42 8.31 1imlA12 LYS 76 HA 0.08 0.14 0.20 -0.75 4.32 3.98 1imlA12 LYS 76 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 1imlA12 LYS 76 HB3 0.07 0.23 0.08 -0.04 1.79 2.13 1imlA12 LYS 76 HG2 0.04 -0.07 -0.16 -0.04 1.46 1.23 1imlA12 LYS 76 HG3 0.03 -0.13 -0.08 -0.04 1.46 1.25 1imlA12 LYS 76 HD2 0.02 0.11 0.06 -0.04 1.69 1.84 1imlA12 LYS 76 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 1imlA12 LYS 76 HE2 0.02 -0.15 -0.10 -0.04 2.99 2.72 1imlA12 LYS 76 HE3 0.02 0.13 0.05 -0.04 2.99 3.14