============================================================================= 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 20.988 6.743 -3.926 -99.200 -91.000 PHE 12 1.000 20.493 10.173 -2.358 -99.200 -91.000 TRP 23 1.040 5.971 3.569 0.594 -99.200 -91.000 TRP6 23 1.020 4.641 1.630 0.460 -99.200 -91.000 HIS 24 0.900 12.308 1.042 -4.277 -99.200 -91.000 HIS 42 0.900 0.300 5.469 -0.593 -99.200 -91.000 HIS 45 0.900 -4.128 -3.445 1.060 -99.200 -91.000 TYR 50 0.840 -3.509 -3.211 -2.885 -99.200 -91.000 HIS 53 0.900 -12.141 5.075 1.129 -99.200 -91.000 TYR 56 0.840 -7.244 -0.058 3.469 -99.200 -91.000 PHE 60 1.000 -6.850 -6.559 1.342 -99.200 -91.000 PHE 65 1.000 -22.674 -5.014 14.183 -99.200 -91.000 HIS 73 0.900 -8.589 -18.814 27.204 -99.200 -91.000 PHE 75 1.000 -17.578 -26.566 23.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA19 PRO 1 HA -0.04 -0.07 0.09 -0.51 4.44 3.91 1imlA19 PRO 1 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1imlA19 PRO 1 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1imlA19 PRO 1 HG2 -0.01 0.01 0.03 -0.04 2.03 2.02 1imlA19 PRO 1 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.02 1imlA19 PRO 1 HD2 -0.03 0.03 0.06 -0.04 3.68 3.70 1imlA19 PRO 1 HD3 -0.03 0.03 0.08 -0.04 3.65 3.69 1imlA19 LYS 2 H -0.12 0.30 0.19 -0.55 8.42 8.23 1imlA19 LYS 2 HA -0.06 -0.04 1.04 -0.75 4.32 4.51 1imlA19 LYS 2 HB2 -0.06 0.15 -0.01 -0.04 1.87 1.92 1imlA19 LYS 2 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.69 1imlA19 LYS 2 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.31 1imlA19 LYS 2 HG3 -0.11 0.02 -0.00 -0.04 1.46 1.33 1imlA19 LYS 2 HD2 -0.05 0.03 -0.07 -0.04 1.69 1.55 1imlA19 LYS 2 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.55 1imlA19 LYS 2 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 1imlA19 LYS 2 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1imlA19 CYS 3 H -0.08 0.32 0.16 -0.55 8.50 8.35 1imlA19 CYS 3 HA -0.31 0.34 0.41 -0.75 4.58 4.26 1imlA19 CYS 3 HB2 -0.54 0.05 -0.02 -0.04 2.97 2.42 1imlA19 CYS 3 HB3 0.08 -0.25 0.19 -0.04 2.97 2.95 1imlA19 PRO 4 HA -0.15 0.12 0.41 -0.51 4.44 4.31 1imlA19 PRO 4 HB2 -0.24 0.00 -0.20 -0.04 2.28 1.80 1imlA19 PRO 4 HB3 -0.31 0.03 0.06 -0.04 2.02 1.75 1imlA19 PRO 4 HG2 -3.17 -0.02 -0.03 -0.04 2.03 -1.23 1imlA19 PRO 4 HG3 -1.02 0.10 0.07 -0.04 2.03 1.14 1imlA19 PRO 4 HD2 -0.76 -0.13 0.19 -0.04 3.68 2.94 1imlA19 PRO 4 HD3 -0.90 0.57 0.40 -0.04 3.65 3.68 1imlA19 LYS 5 H 0.10 -0.04 -0.23 -0.55 8.42 7.69 1imlA19 LYS 5 HA 0.22 0.43 0.56 -0.75 4.32 4.77 1imlA19 LYS 5 HB2 0.50 -0.10 0.07 -0.04 1.87 2.29 1imlA19 LYS 5 HB3 0.22 -0.09 -0.01 -0.04 1.79 1.88 1imlA19 LYS 5 HG2 0.17 0.05 0.16 -0.04 1.46 1.80 1imlA19 LYS 5 HG3 0.13 0.01 -0.07 -0.04 1.46 1.49 1imlA19 LYS 5 HD2 0.10 -0.11 -0.14 -0.04 1.69 1.50 1imlA19 LYS 5 HD3 0.07 0.06 -0.08 -0.04 1.68 1.69 1imlA19 LYS 5 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1imlA19 LYS 5 HE3 -0.02 0.19 0.12 -0.04 2.99 3.24 1imlA19 CYS 6 H 0.15 -0.12 -0.03 -0.55 8.50 7.96 1imlA19 CYS 6 HA 0.07 0.28 0.88 -0.75 4.58 5.06 1imlA19 CYS 6 HB2 0.06 0.06 0.01 -0.04 2.97 3.06 1imlA19 CYS 6 HB3 0.10 0.01 -0.00 -0.04 2.97 3.04 1imlA19 ASP 7 H 0.06 0.03 -0.09 -0.55 8.40 7.85 1imlA19 ASP 7 HA 0.01 0.23 0.31 -0.75 4.63 4.43 1imlA19 ASP 7 HB2 0.02 0.03 -0.40 -0.04 2.71 2.32 1imlA19 ASP 7 HB3 0.02 0.05 0.28 -0.04 2.70 3.01 1imlA19 LYS 8 H 0.14 -0.03 0.10 -0.55 8.42 8.07 1imlA19 LYS 8 HA 0.06 0.27 0.86 -0.75 4.32 4.76 1imlA19 LYS 8 HB2 0.11 -0.03 -0.06 -0.04 1.87 1.85 1imlA19 LYS 8 HB3 0.25 0.06 -0.02 -0.04 1.79 2.04 1imlA19 LYS 8 HG2 0.00 0.05 0.10 -0.04 1.46 1.57 1imlA19 LYS 8 HG3 0.03 0.05 0.16 -0.04 1.46 1.66 1imlA19 LYS 8 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 1imlA19 LYS 8 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 1imlA19 LYS 8 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1imlA19 LYS 8 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1imlA19 GLU 9 H 0.09 0.22 0.18 -0.55 8.60 8.54 1imlA19 GLU 9 HA 0.04 0.12 1.05 -0.75 4.29 4.75 1imlA19 GLU 9 HB2 0.08 -0.00 -0.14 -0.04 2.09 1.98 1imlA19 GLU 9 HB3 0.05 0.13 0.07 -0.04 1.99 2.19 1imlA19 GLU 9 HG2 0.04 -0.04 -0.01 -0.04 2.34 2.29 1imlA19 GLU 9 HG3 0.04 0.02 -0.03 -0.04 2.34 2.32 1imlA19 VAL 10 H 0.05 0.66 0.19 -0.55 8.24 8.59 1imlA19 VAL 10 HA 0.34 0.05 0.16 -0.75 4.13 3.94 1imlA19 VAL 10 HB -0.06 0.07 -0.20 -0.04 2.12 1.89 1imlA19 VAL 10 HG13 0.03 0.05 -0.27 -0.04 0.97 0.73 1imlA19 VAL 10 HG23 -0.67 -0.04 -0.47 -0.04 0.95 -0.26 1imlA19 TYR 11 H 0.25 0.13 0.14 -0.55 8.29 8.25 1imlA19 TYR 11 HA -0.02 0.13 0.73 -0.75 4.56 4.65 1imlA19 TYR 11 HB2 -0.09 0.08 0.10 -0.04 3.06 3.11 1imlA19 TYR 11 HB3 -0.17 -0.04 -0.04 -0.04 2.98 2.68 1imlA19 TYR 11 HD2 -0.28 0.02 -0.02 -0.04 7.15 6.84 1imlA19 TYR 11 HE2 -0.20 0.03 0.02 -0.04 6.85 6.65 1imlA19 PHE 12 H -0.88 0.16 0.06 -0.55 8.34 7.12 1imlA19 PHE 12 HA -0.08 0.14 -0.07 -0.75 4.62 3.85 1imlA19 PHE 12 HB2 -0.13 0.05 0.13 -0.04 3.15 3.16 1imlA19 PHE 12 HB3 -0.17 0.08 0.10 -0.04 3.06 3.03 1imlA19 PHE 12 HD2 -0.34 0.04 0.11 -0.04 7.28 7.04 1imlA19 PHE 12 HE2 -0.29 0.04 0.04 -0.04 7.38 7.14 1imlA19 PHE 12 HZ -0.05 0.04 0.03 -0.04 7.32 7.30 1imlA19 ALA 13 H -0.24 0.11 0.09 -0.55 8.40 7.81 1imlA19 ALA 13 HA 0.10 0.09 -0.18 -0.75 4.34 3.60 1imlA19 ALA 13 HB3 0.07 0.01 0.12 -0.04 1.41 1.58 1imlA19 GLU 14 H 0.01 0.16 -0.76 -0.55 8.60 7.46 1imlA19 GLU 14 HA 0.07 0.12 0.69 -0.75 4.29 4.41 1imlA19 GLU 14 HB2 0.14 0.14 0.02 -0.04 2.09 2.35 1imlA19 GLU 14 HB3 0.14 -0.13 0.22 -0.04 1.99 2.18 1imlA19 GLU 14 HG2 0.05 -0.06 -0.24 -0.04 2.34 2.05 1imlA19 GLU 14 HG3 0.07 -0.04 -0.05 -0.04 2.34 2.27 1imlA19 ARG 15 H 0.08 0.37 -0.04 -0.55 8.46 8.31 1imlA19 ARG 15 HA 0.10 0.31 0.63 -0.75 4.34 4.62 1imlA19 ARG 15 HB2 0.08 -0.12 -0.10 -0.04 1.90 1.72 1imlA19 ARG 15 HB3 0.08 0.10 -0.03 -0.04 1.80 1.91 1imlA19 ARG 15 HG2 0.08 0.00 -0.01 -0.04 1.67 1.70 1imlA19 ARG 15 HG3 0.07 -0.12 -0.32 -0.04 1.67 1.26 1imlA19 ARG 15 HD2 0.10 -0.06 0.01 -0.04 3.22 3.23 1imlA19 ARG 15 HD3 0.08 -0.09 -0.09 -0.04 3.22 3.07 1imlA19 VAL 16 H 0.15 0.35 0.23 -0.55 8.24 8.42 1imlA19 VAL 16 HA 0.08 0.10 0.42 -0.75 4.13 3.97 1imlA19 VAL 16 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1imlA19 VAL 16 HG13 0.01 0.01 -0.32 -0.04 0.97 0.62 1imlA19 VAL 16 HG23 -0.07 0.01 -0.23 -0.04 0.95 0.62 1imlA19 THR 17 H 0.11 0.18 0.11 -0.55 8.28 8.13 1imlA19 THR 17 HA 0.29 0.25 0.92 -0.75 4.39 5.09 1imlA19 THR 17 HB 0.09 -0.00 0.03 -0.04 4.32 4.40 1imlA19 THR 17 HG23 0.08 0.01 -0.14 -0.04 1.22 1.12 1imlA19 SER 18 H 0.32 0.57 0.09 -0.55 8.46 8.89 1imlA19 SER 18 HA 0.14 -0.03 0.38 -0.75 4.49 4.23 1imlA19 SER 18 HB2 0.25 0.23 0.04 -0.04 3.95 4.43 1imlA19 SER 18 HB3 0.55 0.02 -0.11 -0.04 3.93 4.35 1imlA19 LEU 19 H 0.07 0.18 0.13 -0.55 8.37 8.20 1imlA19 LEU 19 HA 0.03 0.06 0.29 -0.75 4.35 3.98 1imlA19 LEU 19 HB2 0.20 0.19 -0.29 -0.04 1.64 1.70 1imlA19 LEU 19 HB3 0.05 0.06 0.17 -0.04 1.64 1.87 1imlA19 LEU 19 HG 0.07 0.05 -0.02 -0.04 1.64 1.70 1imlA19 LEU 19 HD13 -0.03 0.01 0.06 -0.04 0.93 0.92 1imlA19 LEU 19 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1imlA19 GLY 20 H 0.07 0.00 -0.27 -0.55 8.43 7.68 1imlA19 GLY 20 HA2 0.02 -0.03 0.20 -0.51 4.01 3.70 1imlA19 GLY 20 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 1imlA19 LYS 21 H 0.04 0.33 -0.51 -0.55 8.42 7.72 1imlA19 LYS 21 HA -0.08 0.09 0.61 -0.75 4.32 4.19 1imlA19 LYS 21 HB2 -0.20 0.03 0.04 -0.04 1.87 1.70 1imlA19 LYS 21 HB3 -0.31 0.10 0.18 -0.04 1.79 1.71 1imlA19 LYS 21 HG2 -0.08 0.12 -0.11 -0.04 1.46 1.35 1imlA19 LYS 21 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.30 1imlA19 LYS 21 HD2 -0.10 -0.04 0.10 -0.04 1.69 1.61 1imlA19 LYS 21 HD3 -0.13 -0.09 0.22 -0.04 1.68 1.64 1imlA19 LYS 21 HE2 -0.05 -0.04 0.17 -0.04 2.99 3.03 1imlA19 LYS 21 HE3 -0.05 0.08 0.14 -0.04 2.99 3.12 1imlA19 ASP 22 H -0.15 0.11 0.14 -0.55 8.40 7.95 1imlA19 ASP 22 HA 0.13 0.20 0.83 -0.75 4.63 5.04 1imlA19 ASP 22 HB2 -0.05 -0.07 -0.18 -0.04 2.71 2.38 1imlA19 ASP 22 HB3 0.05 0.03 0.04 -0.04 2.70 2.78 1imlA19 TRP 23 H 0.29 0.59 0.34 -0.55 7.97 8.64 1imlA19 TRP 23 HA -0.20 0.04 0.81 -0.75 4.62 4.51 1imlA19 TRP 23 HB2 -0.04 0.04 -0.25 -0.04 3.23 2.94 1imlA19 TRP 23 HB3 -0.07 -0.11 -0.01 -0.04 3.23 3.00 1imlA19 TRP 23 HD1 0.02 0.14 -0.35 -0.04 7.22 6.99 1imlA19 TRP 23 HE1 0.07 0.12 -0.03 -0.04 10.20 10.32 1imlA19 TRP 23 HE3 -0.01 -0.11 -0.03 -0.04 7.59 7.39 1imlA19 TRP 23 HZ2 0.08 -0.02 -0.17 -0.04 7.44 7.30 1imlA19 TRP 23 HZ3 0.04 0.04 -0.14 -0.04 7.13 7.02 1imlA19 TRP 23 HH2 0.09 -0.00 -0.21 -0.04 7.19 7.03 1imlA19 HIS 24 H 0.05 0.02 0.13 -0.55 8.41 8.07 1imlA19 HIS 24 HA 0.10 0.52 0.69 -0.75 4.63 5.19 1imlA19 HIS 24 HB2 0.08 -0.10 0.11 -0.04 3.26 3.32 1imlA19 HIS 24 HB3 0.05 0.05 0.13 -0.04 3.20 3.39 1imlA19 HIS 24 HD2 0.07 0.13 -0.11 -0.04 6.97 7.01 1imlA19 HIS 24 HE1 0.03 -0.12 -0.16 -0.04 7.75 7.45 1imlA19 ARG 25 H 0.15 0.40 0.22 -0.55 8.46 8.67 1imlA19 ARG 25 HA 0.03 0.07 0.22 -0.75 4.34 3.90 1imlA19 ARG 25 HB2 0.05 -0.04 0.18 -0.04 1.90 2.06 1imlA19 ARG 25 HB3 0.02 -0.01 0.01 -0.04 1.80 1.79 1imlA19 ARG 25 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.57 1imlA19 ARG 25 HG3 0.05 0.04 -0.26 -0.04 1.67 1.47 1imlA19 ARG 25 HD2 0.03 0.14 0.08 -0.04 3.22 3.44 1imlA19 ARG 25 HD3 0.03 -0.05 0.05 -0.04 3.22 3.21 1imlA19 PRO 26 HA -0.01 0.11 0.28 -0.51 4.44 4.31 1imlA19 PRO 26 HB2 0.01 0.05 -0.18 -0.04 2.28 2.13 1imlA19 PRO 26 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 1imlA19 PRO 26 HG2 0.03 -0.00 -0.01 -0.04 2.03 2.00 1imlA19 PRO 26 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1imlA19 PRO 26 HD2 0.10 -0.06 0.09 -0.04 3.68 3.78 1imlA19 PRO 26 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 1imlA19 CYS 27 H 0.09 0.01 -0.53 -0.55 8.50 7.52 1imlA19 CYS 27 HA 0.04 0.08 0.25 -0.75 4.58 4.19 1imlA19 CYS 27 HB2 0.20 -0.00 0.10 -0.04 2.97 3.22 1imlA19 CYS 27 HB3 0.18 -0.02 -0.13 -0.04 2.97 2.96 1imlA19 LEU 28 H -0.08 0.36 -0.18 -0.55 8.37 7.92 1imlA19 LEU 28 HA -0.41 -0.04 0.35 -0.75 4.35 3.50 1imlA19 LEU 28 HB2 -0.43 0.04 0.07 -0.04 1.64 1.28 1imlA19 LEU 28 HB3 -0.39 0.12 0.19 -0.04 1.64 1.52 1imlA19 LEU 28 HG -1.16 -0.07 -0.06 -0.04 1.64 0.32 1imlA19 LEU 28 HD13 -1.93 -0.02 -0.12 -0.04 0.93 -1.18 1imlA19 LEU 28 HD23 -0.81 -0.01 -0.05 -0.04 0.89 -0.01 1imlA19 LYS 29 H -0.20 0.34 0.45 -0.55 8.42 8.45 1imlA19 LYS 29 HA -0.15 0.02 0.77 -0.75 4.32 4.21 1imlA19 LYS 29 HB2 -0.10 0.12 -0.10 -0.04 1.87 1.75 1imlA19 LYS 29 HB3 -0.09 -0.08 -0.28 -0.04 1.79 1.31 1imlA19 LYS 29 HG2 -0.09 -0.17 -0.17 -0.04 1.46 0.99 1imlA19 LYS 29 HG3 -0.09 0.03 -1.00 -0.04 1.46 0.36 1imlA19 LYS 29 HD2 -0.04 0.09 -0.04 -0.04 1.69 1.66 1imlA19 LYS 29 HD3 -0.05 -0.09 -0.15 -0.04 1.68 1.35 1imlA19 LYS 29 HE2 -0.04 -0.14 -0.06 -0.04 2.99 2.71 1imlA19 LYS 29 HE3 -0.04 0.11 0.02 -0.04 2.99 3.04 1imlA19 CYS 30 H -0.08 0.53 0.13 -0.55 8.50 8.52 1imlA19 CYS 30 HA -0.15 0.11 0.51 -0.75 4.58 4.30 1imlA19 CYS 30 HB2 0.01 0.20 0.20 -0.04 2.97 3.34 1imlA19 CYS 30 HB3 -0.01 -0.28 0.25 -0.04 2.97 2.90 1imlA19 GLU 31 H -0.75 0.29 0.32 -0.55 8.60 7.90 1imlA19 GLU 31 HA -0.13 0.17 0.25 -0.75 4.29 3.82 1imlA19 GLU 31 HB2 -0.78 0.10 0.19 -0.04 2.09 1.55 1imlA19 GLU 31 HB3 -0.26 -0.00 0.19 -0.04 1.99 1.87 1imlA19 GLU 31 HG2 -0.10 -0.00 -0.00 -0.04 2.34 2.20 1imlA19 GLU 31 HG3 -0.18 0.07 -0.00 -0.04 2.34 2.19 1imlA19 LYS 32 H 0.02 -0.18 -0.64 -0.55 8.42 7.06 1imlA19 LYS 32 HA 0.11 0.31 0.82 -0.75 4.32 4.80 1imlA19 LYS 32 HB2 0.37 -0.04 -0.10 -0.04 1.87 2.05 1imlA19 LYS 32 HB3 0.15 -0.13 0.11 -0.04 1.79 1.88 1imlA19 LYS 32 HG2 0.14 0.11 -0.01 -0.04 1.46 1.66 1imlA19 LYS 32 HG3 0.12 -0.05 -0.01 -0.04 1.46 1.48 1imlA19 LYS 32 HD2 0.07 0.06 0.12 -0.04 1.69 1.90 1imlA19 LYS 32 HD3 0.06 0.05 0.02 -0.04 1.68 1.77 1imlA19 LYS 32 HE2 0.04 0.04 -0.06 -0.04 2.99 2.98 1imlA19 LYS 32 HE3 0.07 -0.08 -0.05 -0.04 2.99 2.89 1imlA19 CYS 33 H 0.06 -0.09 0.11 -0.55 8.50 8.03 1imlA19 CYS 33 HA 0.03 0.30 0.61 -0.75 4.58 4.77 1imlA19 CYS 33 HB2 0.03 0.09 0.05 -0.04 2.97 3.09 1imlA19 CYS 33 HB3 0.05 -0.01 -0.07 -0.04 2.97 2.89 1imlA19 GLY 34 H -0.00 0.06 0.09 -0.55 8.43 8.03 1imlA19 GLY 34 HA2 -0.03 0.23 0.30 -0.51 4.01 4.00 1imlA19 GLY 34 HA3 -0.01 0.10 0.36 -0.51 4.01 3.94 1imlA19 LYS 35 H -0.01 -0.08 0.04 -0.55 8.42 7.81 1imlA19 LYS 35 HA -0.02 0.19 0.87 -0.75 4.32 4.61 1imlA19 LYS 35 HB2 0.01 -0.17 0.06 -0.04 1.87 1.72 1imlA19 LYS 35 HB3 -0.01 0.16 -0.09 -0.04 1.79 1.81 1imlA19 LYS 35 HG2 0.00 0.12 -0.10 -0.04 1.46 1.44 1imlA19 LYS 35 HG3 0.01 -0.06 -0.10 -0.04 1.46 1.28 1imlA19 LYS 35 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 1imlA19 LYS 35 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1imlA19 LYS 35 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1imlA19 LYS 35 HE3 0.01 0.01 -0.00 -0.04 2.99 2.98 1imlA19 THR 36 H -0.03 0.16 0.13 -0.55 8.28 7.99 1imlA19 THR 36 HA -0.08 0.12 0.45 -0.75 4.39 4.12 1imlA19 THR 36 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 1imlA19 THR 36 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 1imlA19 LEU 37 H -0.16 0.59 0.29 -0.55 8.37 8.55 1imlA19 LEU 37 HA -0.08 0.03 0.75 -0.75 4.35 4.30 1imlA19 LEU 37 HB2 -0.44 0.17 -0.01 -0.04 1.64 1.33 1imlA19 LEU 37 HB3 -0.27 -0.14 -0.02 -0.04 1.64 1.18 1imlA19 LEU 37 HG -0.14 0.07 -0.06 -0.04 1.64 1.46 1imlA19 LEU 37 HD13 -0.21 -0.04 -0.46 -0.04 0.93 0.17 1imlA19 LEU 37 HD23 0.00 -0.03 -0.26 -0.04 0.89 0.56 1imlA19 THR 38 H -0.04 0.07 0.10 -0.55 8.28 7.86 1imlA19 THR 38 HA -0.05 0.22 0.57 -0.75 4.39 4.37 1imlA19 THR 38 HB -0.02 0.07 0.04 -0.04 4.32 4.38 1imlA19 THR 38 HG23 0.00 0.01 -0.13 -0.04 1.22 1.06 1imlA19 SER 39 H -0.01 0.17 0.07 -0.55 8.46 8.14 1imlA19 SER 39 HA 0.01 0.12 0.50 -0.75 4.49 4.37 1imlA19 SER 39 HB2 0.01 0.04 0.14 -0.04 3.95 4.11 1imlA19 SER 39 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 1imlA19 GLY 40 H 0.10 0.44 0.30 -0.55 8.43 8.73 1imlA19 GLY 40 HA2 0.02 -0.00 0.25 -0.51 4.01 3.77 1imlA19 GLY 40 HA3 0.01 0.14 0.32 -0.51 4.01 3.97 1imlA19 GLY 41 H 0.12 0.03 0.06 -0.55 8.43 8.09 1imlA19 GLY 41 HA2 0.01 0.25 0.74 -0.51 4.01 4.51 1imlA19 GLY 41 HA3 0.03 0.00 0.30 -0.51 4.01 3.83 1imlA19 HIS 42 H 0.20 -0.10 0.11 -0.55 8.41 8.08 1imlA19 HIS 42 HA -0.02 -0.06 0.70 -0.75 4.63 4.49 1imlA19 HIS 42 HB2 -0.08 0.12 0.10 -0.04 3.26 3.37 1imlA19 HIS 42 HB3 -0.10 -0.06 -0.08 -0.04 3.20 2.92 1imlA19 HIS 42 HD2 -0.12 -0.20 0.10 -0.04 6.97 6.70 1imlA19 HIS 42 HE1 -0.71 0.03 -0.15 -0.04 7.75 6.88 1imlA19 ALA 43 H 0.13 0.56 0.32 -0.55 8.40 8.86 1imlA19 ALA 43 HA -0.30 0.02 0.27 -0.75 4.34 3.58 1imlA19 ALA 43 HB3 -0.41 0.06 -0.00 -0.04 1.41 1.02 1imlA19 GLU 44 H -0.02 0.18 0.08 -0.55 8.60 8.30 1imlA19 GLU 44 HA 0.36 0.09 0.58 -0.75 4.29 4.56 1imlA19 GLU 44 HB2 0.62 0.12 -0.22 -0.04 2.09 2.57 1imlA19 GLU 44 HB3 0.56 -0.09 -0.18 -0.04 1.99 2.24 1imlA19 GLU 44 HG2 0.13 -0.07 0.05 -0.04 2.34 2.41 1imlA19 GLU 44 HG3 0.15 0.06 -0.18 -0.04 2.34 2.33 1imlA19 HIS 45 H 0.54 0.59 0.26 -0.55 8.41 9.26 1imlA19 HIS 45 HA -0.03 0.15 0.71 -0.75 4.63 4.71 1imlA19 HIS 45 HB2 0.06 0.01 0.09 -0.04 3.26 3.38 1imlA19 HIS 45 HB3 -0.25 0.01 0.11 -0.04 3.20 3.02 1imlA19 HIS 45 HD2 -2.31 0.04 0.00 -0.04 6.97 4.66 1imlA19 HIS 45 HE1 -0.36 -0.08 -0.17 -0.04 7.75 7.10 1imlA19 GLU 46 H 0.06 0.17 0.04 -0.55 8.60 8.33 1imlA19 GLU 46 HA 0.06 0.07 0.59 -0.75 4.29 4.26 1imlA19 GLU 46 HB2 0.03 0.04 0.15 -0.04 2.09 2.27 1imlA19 GLU 46 HB3 0.03 0.02 0.15 -0.04 1.99 2.14 1imlA19 GLU 46 HG2 0.08 -0.07 0.13 -0.04 2.34 2.43 1imlA19 GLU 46 HG3 0.06 0.04 0.16 -0.04 2.34 2.56 1imlA19 GLY 47 H 0.14 0.38 0.14 -0.55 8.43 8.54 1imlA19 GLY 47 HA2 0.08 0.11 0.36 -0.51 4.01 4.05 1imlA19 GLY 47 HA3 0.13 0.04 0.34 -0.51 4.01 4.01 1imlA19 LYS 48 H 0.29 0.26 0.01 -0.55 8.42 8.42 1imlA19 LYS 48 HA 0.27 0.09 0.66 -0.75 4.32 4.59 1imlA19 LYS 48 HB2 -0.18 0.09 -0.07 -0.04 1.87 1.67 1imlA19 LYS 48 HB3 0.04 0.14 0.06 -0.04 1.79 1.98 1imlA19 LYS 48 HG2 0.26 -0.14 -0.12 -0.04 1.46 1.42 1imlA19 LYS 48 HG3 0.15 -0.04 -0.06 -0.04 1.46 1.46 1imlA19 LYS 48 HD2 0.14 -0.02 -0.07 -0.04 1.69 1.69 1imlA19 LYS 48 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1imlA19 LYS 48 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 1imlA19 LYS 48 HE3 0.10 0.27 -0.50 -0.04 2.99 2.82 1imlA19 PRO 49 HA 0.27 0.09 0.52 -0.51 4.44 4.81 1imlA19 PRO 49 HB2 -0.27 -0.03 -0.16 -0.04 2.28 1.78 1imlA19 PRO 49 HB3 -0.45 -0.00 -0.04 -0.04 2.02 1.49 1imlA19 PRO 49 HG2 -0.30 -0.18 0.22 -0.04 2.03 1.72 1imlA19 PRO 49 HG3 -0.98 0.02 0.02 -0.04 2.03 1.05 1imlA19 PRO 49 HD2 0.02 0.23 0.27 -0.04 3.68 4.16 1imlA19 PRO 49 HD3 0.52 0.08 0.13 -0.04 3.65 4.34 1imlA19 TYR 50 H 0.35 0.75 0.37 -0.55 8.29 9.22 1imlA19 TYR 50 HA 0.04 0.01 0.61 -0.75 4.56 4.47 1imlA19 TYR 50 HB2 0.29 0.13 -0.19 -0.04 3.06 3.25 1imlA19 TYR 50 HB3 0.11 -0.19 0.03 -0.04 2.98 2.88 1imlA19 TYR 50 HD2 0.15 -0.09 -0.20 -0.04 7.15 6.96 1imlA19 TYR 50 HE2 -0.06 0.10 -0.09 -0.04 6.85 6.75 1imlA19 CYS 51 H 0.22 0.04 0.11 -0.55 8.50 8.32 1imlA19 CYS 51 HA 0.12 0.09 0.23 -0.75 4.58 4.25 1imlA19 CYS 51 HB2 0.15 -0.21 -0.00 -0.04 2.97 2.87 1imlA19 CYS 51 HB3 0.12 0.22 -0.22 -0.04 2.97 3.05 1imlA19 ASN 52 H 0.08 0.43 0.43 -0.55 8.53 8.93 1imlA19 ASN 52 HA -0.12 0.05 0.16 -0.75 4.76 4.10 1imlA19 ASN 52 HB2 -0.03 0.07 -0.19 -0.04 2.88 2.70 1imlA19 ASN 52 HB3 0.07 0.01 0.15 -0.04 2.79 2.98 1imlA19 ASN 52 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 1imlA19 ASN 52 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1imlA19 HIS 53 H 0.16 0.25 -0.01 -0.55 8.41 8.26 1imlA19 HIS 53 HA 0.11 -0.09 0.43 -0.75 4.63 4.33 1imlA19 HIS 53 HB2 0.04 0.02 -0.17 -0.04 3.26 3.11 1imlA19 HIS 53 HB3 0.05 0.03 -0.08 -0.04 3.20 3.16 1imlA19 HIS 53 HD2 0.06 0.01 0.00 -0.04 6.97 7.00 1imlA19 HIS 53 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 1imlA19 PRO 54 HA 0.28 0.15 0.29 -0.51 4.44 4.66 1imlA19 PRO 54 HB2 0.10 0.05 -0.19 -0.04 2.28 2.19 1imlA19 PRO 54 HB3 0.13 0.10 0.02 -0.04 2.02 2.23 1imlA19 PRO 54 HG2 0.07 0.05 -0.04 -0.04 2.03 2.07 1imlA19 PRO 54 HG3 0.08 0.09 0.05 -0.04 2.03 2.21 1imlA19 PRO 54 HD2 0.10 -0.08 -0.05 -0.04 3.68 3.60 1imlA19 PRO 54 HD3 0.09 0.21 0.46 -0.04 3.65 4.36 1imlA19 CYS 55 H 0.12 0.21 -0.22 -0.55 8.50 8.06 1imlA19 CYS 55 HA 0.08 0.10 0.15 -0.75 4.58 4.16 1imlA19 CYS 55 HB2 0.18 -0.03 0.10 -0.04 2.97 3.18 1imlA19 CYS 55 HB3 0.16 0.07 0.03 -0.04 2.97 3.18 1imlA19 TYR 56 H 0.17 0.31 -0.28 -0.55 8.29 7.94 1imlA19 TYR 56 HA 0.06 0.05 0.31 -0.75 4.56 4.22 1imlA19 TYR 56 HB2 0.01 0.06 -0.10 -0.04 3.06 2.99 1imlA19 TYR 56 HB3 -0.13 0.22 0.05 -0.04 2.98 3.08 1imlA19 TYR 56 HD2 -0.21 -0.02 -0.29 -0.04 7.15 6.58 1imlA19 TYR 56 HE2 -0.35 -0.01 -0.15 -0.04 6.85 6.31 1imlA19 SER 57 H -0.08 0.17 -0.17 -0.55 8.46 7.83 1imlA19 SER 57 HA -0.02 0.10 0.41 -0.75 4.49 4.22 1imlA19 SER 57 HB2 -0.29 -0.02 0.18 -0.04 3.95 3.78 1imlA19 SER 57 HB3 -0.04 -0.01 0.13 -0.04 3.93 3.98 1imlA19 ALA 58 H 0.01 0.15 -0.61 -0.55 8.40 7.40 1imlA19 ALA 58 HA 0.03 0.17 0.90 -0.75 4.34 4.69 1imlA19 ALA 58 HB3 0.05 -0.03 -0.12 -0.04 1.41 1.27 1imlA19 MET 59 H 0.01 0.35 0.12 -0.55 8.47 8.40 1imlA19 MET 59 HA -0.06 0.19 0.93 -0.75 4.52 4.82 1imlA19 MET 59 HB2 0.00 0.10 0.08 -0.04 2.15 2.29 1imlA19 MET 59 HB3 -0.08 0.00 0.11 -0.04 2.03 2.03 1imlA19 MET 59 HG2 0.01 -0.10 -0.16 -0.04 2.63 2.34 1imlA19 MET 59 HG3 0.02 -0.05 0.01 -0.04 2.56 2.50 1imlA19 MET 59 HE3 0.01 -0.02 -0.07 -0.04 2.10 1.98 1imlA19 PHE 60 H -0.01 0.14 0.07 -0.55 8.34 7.99 1imlA19 PHE 60 HA -0.16 0.17 0.86 -0.75 4.62 4.74 1imlA19 PHE 60 HB2 -0.25 -0.08 0.03 -0.04 3.15 2.81 1imlA19 PHE 60 HB3 -0.43 -0.02 0.14 -0.04 3.06 2.71 1imlA19 PHE 60 HD2 -0.33 -0.01 0.01 -0.04 7.28 6.92 1imlA19 PHE 60 HE2 -0.13 -0.01 -0.00 -0.04 7.38 7.19 1imlA19 PHE 60 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1imlA19 GLY 61 H -0.06 -0.02 -0.17 -0.55 8.43 7.64 1imlA19 GLY 61 HA2 -0.12 0.13 0.48 -0.51 4.01 3.99 1imlA19 GLY 61 HA3 -0.02 -0.01 0.20 -0.51 4.01 3.66 1imlA19 PRO 62 HA 0.02 0.08 0.39 -0.51 4.44 4.42 1imlA19 PRO 62 HB2 0.04 0.11 -0.14 -0.04 2.28 2.24 1imlA19 PRO 62 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 1imlA19 PRO 62 HG2 0.06 0.01 0.02 -0.04 2.03 2.08 1imlA19 PRO 62 HG3 0.07 0.02 0.06 -0.04 2.03 2.14 1imlA19 PRO 62 HD2 0.06 0.05 0.15 -0.04 3.68 3.91 1imlA19 PRO 62 HD3 0.08 0.14 0.19 -0.04 3.65 4.02 1imlA19 LYS 63 H 0.02 -0.10 -0.67 -0.55 8.42 7.12 1imlA19 LYS 63 HA 0.03 -0.04 0.19 -0.75 4.32 3.74 1imlA19 LYS 63 HB2 0.01 -0.19 0.08 -0.04 1.87 1.73 1imlA19 LYS 63 HB3 -0.00 0.09 -0.19 -0.04 1.79 1.64 1imlA19 LYS 63 HG2 0.01 0.03 -0.64 -0.04 1.46 0.82 1imlA19 LYS 63 HG3 0.03 0.23 -0.25 -0.04 1.46 1.43 1imlA19 LYS 63 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 1imlA19 LYS 63 HD3 -0.01 -0.09 -0.05 -0.04 1.68 1.49 1imlA19 LYS 63 HE2 -0.03 0.10 -0.11 -0.04 2.99 2.91 1imlA19 LYS 63 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.84 1imlA19 GLY 64 H 0.04 0.04 0.13 -0.55 8.43 8.09 1imlA19 GLY 64 HA2 0.10 -0.04 0.41 -0.51 4.01 3.97 1imlA19 GLY 64 HA3 0.08 -0.05 0.31 -0.51 4.01 3.84 1imlA19 PHE 65 H 0.22 0.01 0.20 -0.55 8.34 8.21 1imlA19 PHE 65 HA 0.00 -0.06 0.41 -0.75 4.62 4.22 1imlA19 PHE 65 HB2 0.00 0.03 -0.43 -0.04 3.15 2.71 1imlA19 PHE 65 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 1imlA19 PHE 65 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1imlA19 PHE 65 HE2 0.00 0.01 0.02 -0.04 7.38 7.36 1imlA19 PHE 65 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1imlA19 GLY 66 H -0.22 -0.02 0.14 -0.55 8.43 7.78 1imlA19 GLY 66 HA2 0.05 0.09 0.27 -0.51 4.01 3.90 1imlA19 GLY 66 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 1imlA19 ARG 67 H -0.02 0.17 0.21 -0.55 8.46 8.27 1imlA19 ARG 67 HA -0.05 0.20 0.86 -0.75 4.34 4.60 1imlA19 ARG 67 HB2 -0.22 -0.04 -0.00 -0.04 1.90 1.59 1imlA19 ARG 67 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1imlA19 ARG 67 HG2 -0.05 -0.03 0.15 -0.04 1.67 1.70 1imlA19 ARG 67 HG3 -0.09 0.00 0.04 -0.04 1.67 1.58 1imlA19 ARG 67 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1imlA19 ARG 67 HD3 -0.02 0.15 0.11 -0.04 3.22 3.42 1imlA19 GLY 68 H -0.01 0.18 0.08 -0.55 8.43 8.12 1imlA19 GLY 68 HA2 0.02 0.11 0.46 -0.51 4.01 4.09 1imlA19 GLY 68 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1imlA19 GLY 69 H 0.00 0.09 0.04 -0.55 8.43 8.01 1imlA19 GLY 69 HA2 0.00 0.18 0.79 -0.51 4.01 4.47 1imlA19 GLY 69 HA3 0.00 0.02 0.31 -0.51 4.01 3.82 1imlA19 ALA 70 H -0.00 0.23 0.15 -0.55 8.40 8.23 1imlA19 ALA 70 HA -0.01 0.03 0.52 -0.75 4.34 4.13 1imlA19 ALA 70 HB3 0.02 0.04 -0.15 -0.04 1.41 1.27 1imlA19 GLU 71 H -0.04 0.11 0.10 -0.55 8.60 8.22 1imlA19 GLU 71 HA -0.05 -0.02 0.15 -0.75 4.29 3.61 1imlA19 GLU 71 HB2 -0.11 0.06 0.09 -0.04 2.09 2.09 1imlA19 GLU 71 HB3 -0.06 -0.01 0.12 -0.04 1.99 1.99 1imlA19 GLU 71 HG2 -0.07 -0.04 0.10 -0.04 2.34 2.29 1imlA19 GLU 71 HG3 -0.29 0.03 0.00 -0.04 2.34 2.04 1imlA19 SER 72 H -0.05 0.04 0.15 -0.55 8.46 8.04 1imlA19 SER 72 HA -0.01 0.05 0.44 -0.75 4.49 4.22 1imlA19 SER 72 HB2 0.06 0.04 -0.02 -0.04 3.95 3.99 1imlA19 SER 72 HB3 0.02 0.01 0.10 -0.04 3.93 4.03 1imlA19 HIS 73 H 0.08 0.10 0.11 -0.55 8.41 8.16 1imlA19 HIS 73 HA 0.03 0.19 0.75 -0.75 4.63 4.85 1imlA19 HIS 73 HB2 0.02 -0.01 0.17 -0.04 3.26 3.40 1imlA19 HIS 73 HB3 0.02 -0.01 0.06 -0.04 3.20 3.22 1imlA19 HIS 73 HD2 0.01 -0.01 -0.03 -0.04 6.97 6.90 1imlA19 HIS 73 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.69 1imlA19 THR 74 H 0.14 0.11 0.18 -0.55 8.28 8.16 1imlA19 THR 74 HA 0.11 0.14 0.80 -0.75 4.39 4.69 1imlA19 THR 74 HB 0.05 -0.02 0.11 -0.04 4.32 4.42 1imlA19 THR 74 HG23 0.05 0.04 0.01 -0.04 1.22 1.28 1imlA19 PHE 75 H 0.20 0.14 0.16 -0.55 8.34 8.28 1imlA19 PHE 75 HA 0.02 0.10 0.64 -0.75 4.62 4.62 1imlA19 PHE 75 HB2 0.02 0.06 0.03 -0.04 3.15 3.21 1imlA19 PHE 75 HB3 0.01 0.02 0.08 -0.04 3.06 3.13 1imlA19 PHE 75 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 1imlA19 PHE 75 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1imlA19 PHE 75 HZ 0.00 0.02 0.00 -0.04 7.32 7.31 1imlA19 LYS 76 H -1.10 0.13 0.07 -0.55 8.42 6.97 1imlA19 LYS 76 HA -0.16 0.12 0.16 -0.75 4.32 3.69 1imlA19 LYS 76 HB2 -0.43 0.01 0.08 -0.04 1.87 1.49 1imlA19 LYS 76 HB3 -0.20 0.04 0.06 -0.04 1.79 1.65 1imlA19 LYS 76 HG2 -0.75 -0.03 0.10 -0.04 1.46 0.74 1imlA19 LYS 76 HG3 -0.28 0.03 0.04 -0.04 1.46 1.20 1imlA19 LYS 76 HD2 -0.24 -0.01 -0.05 -0.04 1.69 1.34 1imlA19 LYS 76 HD3 -0.19 0.02 0.02 -0.04 1.68 1.49 1imlA19 LYS 76 HE2 -0.13 0.00 -0.00 -0.04 2.99 2.82 1imlA19 LYS 76 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.83