============================================================================= 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 21.325 4.440 -3.000 -99.200 -91.000 PHE 12 1.000 19.624 9.491 1.398 -99.200 -91.000 TRP 23 1.040 5.912 3.480 0.396 -99.200 -91.000 TRP6 23 1.020 4.692 1.471 0.265 -99.200 -91.000 HIS 24 0.900 12.397 1.057 -4.324 -99.200 -91.000 HIS 42 0.900 0.254 5.261 -0.413 -99.200 -91.000 HIS 45 0.900 -4.521 -6.082 3.300 -99.200 -91.000 TYR 50 0.840 -3.328 -3.217 -3.260 -99.200 -91.000 HIS 53 0.900 -12.147 4.910 1.196 -99.200 -91.000 TYR 56 0.840 -7.238 -0.399 3.433 -99.200 -91.000 PHE 60 1.000 -7.778 -5.842 1.710 -99.200 -91.000 PHE 65 1.000 -17.584 -0.526 6.132 -99.200 -91.000 HIS 73 0.900 -29.340 11.104 -9.419 -99.200 -91.000 PHE 75 1.000 -25.086 18.815 -11.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA9 PRO 1 HA -0.13 -0.06 0.23 -0.51 4.44 3.97 1imlA9 PRO 1 HB2 -0.15 -0.02 -0.08 -0.04 2.28 1.99 1imlA9 PRO 1 HB3 -0.11 -0.04 0.08 -0.04 2.02 1.91 1imlA9 PRO 1 HG2 -0.18 0.09 -0.01 -0.04 2.03 1.89 1imlA9 PRO 1 HG3 -0.08 -0.02 -0.00 -0.04 2.03 1.89 1imlA9 PRO 1 HD2 -0.23 0.01 0.06 -0.04 3.68 3.48 1imlA9 PRO 1 HD3 -0.10 -0.01 0.04 -0.04 3.65 3.54 1imlA9 LYS 2 H -0.19 0.20 0.17 -0.55 8.42 8.04 1imlA9 LYS 2 HA -0.16 -0.01 1.01 -0.75 4.32 4.41 1imlA9 LYS 2 HB2 -0.12 0.18 0.05 -0.04 1.87 1.94 1imlA9 LYS 2 HB3 -0.12 0.00 -0.13 -0.04 1.79 1.50 1imlA9 LYS 2 HG2 -0.18 0.01 -0.13 -0.04 1.46 1.12 1imlA9 LYS 2 HG3 -0.12 0.03 -0.08 -0.04 1.46 1.25 1imlA9 LYS 2 HD2 -0.13 -0.06 -0.08 -0.04 1.69 1.38 1imlA9 LYS 2 HD3 -0.17 -0.05 0.13 -0.04 1.68 1.55 1imlA9 LYS 2 HE2 -0.12 0.00 0.01 -0.04 2.99 2.85 1imlA9 LYS 2 HE3 -0.10 0.03 -0.04 -0.04 2.99 2.85 1imlA9 CYS 3 H -0.15 0.37 0.18 -0.55 8.50 8.34 1imlA9 CYS 3 HA -0.38 0.33 0.42 -0.75 4.58 4.19 1imlA9 CYS 3 HB2 -0.54 0.06 -0.01 -0.04 2.97 2.44 1imlA9 CYS 3 HB3 0.03 -0.23 0.22 -0.04 2.97 2.95 1imlA9 PRO 4 HA -0.23 0.09 0.43 -0.51 4.44 4.22 1imlA9 PRO 4 HB2 -0.41 0.07 -0.07 -0.04 2.28 1.83 1imlA9 PRO 4 HB3 -0.42 -0.01 0.10 -0.04 2.02 1.65 1imlA9 PRO 4 HG2 -3.78 -0.01 -0.03 -0.04 2.03 -1.83 1imlA9 PRO 4 HG3 -1.14 0.05 0.08 -0.04 2.03 0.98 1imlA9 PRO 4 HD2 -0.94 -0.10 0.21 -0.04 3.68 2.80 1imlA9 PRO 4 HD3 -0.95 0.54 0.44 -0.04 3.65 3.63 1imlA9 LYS 5 H 0.03 -0.13 -0.37 -0.55 8.42 7.40 1imlA9 LYS 5 HA 0.18 0.41 0.65 -0.75 4.32 4.80 1imlA9 LYS 5 HB2 0.47 -0.09 0.09 -0.04 1.87 2.30 1imlA9 LYS 5 HB3 0.19 -0.15 0.07 -0.04 1.79 1.86 1imlA9 LYS 5 HG2 0.12 0.09 0.11 -0.04 1.46 1.73 1imlA9 LYS 5 HG3 0.08 0.00 -0.06 -0.04 1.46 1.44 1imlA9 LYS 5 HD2 0.06 -0.06 -0.06 -0.04 1.69 1.59 1imlA9 LYS 5 HD3 0.07 0.05 -0.32 -0.04 1.68 1.44 1imlA9 LYS 5 HE2 -0.03 0.05 0.06 -0.04 2.99 3.02 1imlA9 LYS 5 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 1imlA9 CYS 6 H 0.13 -0.08 0.03 -0.55 8.50 8.03 1imlA9 CYS 6 HA 0.05 0.26 0.65 -0.75 4.58 4.79 1imlA9 CYS 6 HB2 0.05 0.06 0.02 -0.04 2.97 3.06 1imlA9 CYS 6 HB3 0.09 0.01 -0.01 -0.04 2.97 3.02 1imlA9 ASP 7 H 0.03 0.16 -0.07 -0.55 8.40 7.97 1imlA9 ASP 7 HA -0.02 0.16 0.28 -0.75 4.63 4.30 1imlA9 ASP 7 HB2 -0.01 0.04 -0.31 -0.04 2.71 2.39 1imlA9 ASP 7 HB3 -0.00 0.10 0.25 -0.04 2.70 3.01 1imlA9 LYS 8 H 0.10 -0.04 0.08 -0.55 8.42 8.01 1imlA9 LYS 8 HA 0.02 0.27 0.86 -0.75 4.32 4.72 1imlA9 LYS 8 HB2 0.13 -0.08 -0.01 -0.04 1.87 1.87 1imlA9 LYS 8 HB3 0.11 0.08 0.10 -0.04 1.79 2.04 1imlA9 LYS 8 HG2 -0.00 0.03 0.12 -0.04 1.46 1.57 1imlA9 LYS 8 HG3 -0.01 0.06 -0.07 -0.04 1.46 1.41 1imlA9 LYS 8 HD2 -0.05 0.05 0.06 -0.04 1.69 1.70 1imlA9 LYS 8 HD3 -0.03 0.01 0.04 -0.04 1.68 1.66 1imlA9 LYS 8 HE2 -0.19 -0.05 -0.02 -0.04 2.99 2.68 1imlA9 LYS 8 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.83 1imlA9 GLU 9 H 0.01 0.21 0.17 -0.55 8.60 8.45 1imlA9 GLU 9 HA -0.08 0.13 1.05 -0.75 4.29 4.64 1imlA9 GLU 9 HB2 -0.18 -0.01 -0.18 -0.04 2.09 1.67 1imlA9 GLU 9 HB3 -0.16 0.17 0.05 -0.04 1.99 2.02 1imlA9 GLU 9 HG2 -0.11 0.04 -0.04 -0.04 2.34 2.19 1imlA9 GLU 9 HG3 -0.07 0.01 -0.17 -0.04 2.34 2.07 1imlA9 VAL 10 H -0.15 0.64 0.11 -0.55 8.24 8.29 1imlA9 VAL 10 HA 0.24 0.05 0.12 -0.75 4.13 3.79 1imlA9 VAL 10 HB -0.19 0.01 -0.24 -0.04 2.12 1.65 1imlA9 VAL 10 HG13 -0.04 0.07 -0.24 -0.04 0.97 0.72 1imlA9 VAL 10 HG23 -0.77 -0.04 -0.45 -0.04 0.95 -0.35 1imlA9 TYR 11 H 0.19 0.13 0.14 -0.55 8.29 8.20 1imlA9 TYR 11 HA -0.20 0.15 0.71 -0.75 4.56 4.47 1imlA9 TYR 11 HB2 0.02 0.04 0.11 -0.04 3.06 3.20 1imlA9 TYR 11 HB3 0.04 -0.07 -0.09 -0.04 2.98 2.81 1imlA9 TYR 11 HD2 -0.01 -0.08 0.07 -0.04 7.15 7.08 1imlA9 TYR 11 HE2 0.03 0.01 0.01 -0.04 6.85 6.86 1imlA9 PHE 12 H 0.26 0.15 0.04 -0.55 8.34 8.24 1imlA9 PHE 12 HA 0.09 0.14 -0.08 -0.75 4.62 4.02 1imlA9 PHE 12 HB2 0.09 -0.08 0.22 -0.04 3.15 3.35 1imlA9 PHE 12 HB3 0.06 0.07 0.13 -0.04 3.06 3.28 1imlA9 PHE 12 HD2 0.11 -0.01 0.05 -0.04 7.28 7.38 1imlA9 PHE 12 HE2 0.07 0.02 0.02 -0.04 7.38 7.44 1imlA9 PHE 12 HZ 0.03 0.02 0.01 -0.04 7.32 7.35 1imlA9 ALA 13 H 0.26 0.12 0.10 -0.55 8.40 8.33 1imlA9 ALA 13 HA 0.12 0.10 -0.07 -0.75 4.34 3.74 1imlA9 ALA 13 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1imlA9 GLU 14 H 0.16 0.22 -0.81 -0.55 8.60 7.62 1imlA9 GLU 14 HA 0.10 0.15 0.68 -0.75 4.29 4.47 1imlA9 GLU 14 HB2 0.14 -0.12 0.23 -0.04 2.09 2.30 1imlA9 GLU 14 HB3 0.09 0.01 0.08 -0.04 1.99 2.14 1imlA9 GLU 14 HG2 0.19 -0.09 -0.14 -0.04 2.34 2.26 1imlA9 GLU 14 HG3 0.22 0.09 0.09 -0.04 2.34 2.70 1imlA9 ARG 15 H 0.11 0.29 -0.05 -0.55 8.46 8.26 1imlA9 ARG 15 HA 0.08 0.37 0.92 -0.75 4.34 4.96 1imlA9 ARG 15 HB2 0.06 -0.13 -0.19 -0.04 1.90 1.59 1imlA9 ARG 15 HB3 0.06 0.09 -0.20 -0.04 1.80 1.71 1imlA9 ARG 15 HG2 0.15 -0.06 -0.00 -0.04 1.67 1.72 1imlA9 ARG 15 HG3 0.10 -0.05 0.02 -0.04 1.67 1.70 1imlA9 ARG 15 HD2 0.09 -0.06 -0.19 -0.04 3.22 3.01 1imlA9 ARG 15 HD3 0.08 -0.04 -0.30 -0.04 3.22 2.91 1imlA9 VAL 16 H 0.12 0.48 0.04 -0.55 8.24 8.33 1imlA9 VAL 16 HA 0.08 0.12 0.53 -0.75 4.13 4.10 1imlA9 VAL 16 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1imlA9 VAL 16 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.69 1imlA9 VAL 16 HG23 -0.04 0.00 -0.15 -0.04 0.95 0.72 1imlA9 THR 17 H 0.11 0.21 0.06 -0.55 8.28 8.11 1imlA9 THR 17 HA 0.25 0.17 0.85 -0.75 4.39 4.91 1imlA9 THR 17 HB 0.09 0.01 0.03 -0.04 4.32 4.40 1imlA9 THR 17 HG23 0.07 0.00 -0.25 -0.04 1.22 1.00 1imlA9 SER 18 H 0.29 0.63 0.07 -0.55 8.46 8.90 1imlA9 SER 18 HA 0.13 0.02 0.31 -0.75 4.49 4.20 1imlA9 SER 18 HB2 0.20 0.27 -0.08 -0.04 3.95 4.29 1imlA9 SER 18 HB3 0.38 0.01 -0.15 -0.04 3.93 4.14 1imlA9 LEU 19 H 0.05 0.21 0.11 -0.55 8.37 8.20 1imlA9 LEU 19 HA 0.03 0.06 0.31 -0.75 4.35 3.99 1imlA9 LEU 19 HB2 0.24 0.14 -0.57 -0.04 1.64 1.40 1imlA9 LEU 19 HB3 0.07 0.04 0.12 -0.04 1.64 1.83 1imlA9 LEU 19 HG -0.04 0.05 0.03 -0.04 1.64 1.64 1imlA9 LEU 19 HD13 -0.19 -0.03 -0.07 -0.04 0.93 0.60 1imlA9 LEU 19 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1imlA9 GLY 20 H 0.08 -0.02 -0.68 -0.55 8.43 7.26 1imlA9 GLY 20 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 1imlA9 GLY 20 HA3 0.01 0.18 0.47 -0.51 4.01 4.15 1imlA9 LYS 21 H 0.03 0.47 -0.19 -0.55 8.42 8.17 1imlA9 LYS 21 HA -0.11 0.11 0.75 -0.75 4.32 4.32 1imlA9 LYS 21 HB2 -0.17 0.01 0.07 -0.04 1.87 1.74 1imlA9 LYS 21 HB3 -0.42 0.10 0.11 -0.04 1.79 1.54 1imlA9 LYS 21 HG2 -0.22 0.02 0.09 -0.04 1.46 1.31 1imlA9 LYS 21 HG3 -0.19 -0.11 0.21 -0.04 1.46 1.33 1imlA9 LYS 21 HD2 -0.09 0.15 0.10 -0.04 1.69 1.81 1imlA9 LYS 21 HD3 -0.10 -0.00 -0.03 -0.04 1.68 1.51 1imlA9 LYS 21 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 1imlA9 LYS 21 HE3 -0.11 -0.05 0.07 -0.04 2.99 2.86 1imlA9 ASP 22 H -0.19 0.07 0.12 -0.55 8.40 7.85 1imlA9 ASP 22 HA 0.10 0.09 0.79 -0.75 4.63 4.86 1imlA9 ASP 22 HB2 -0.13 -0.03 -0.20 -0.04 2.71 2.31 1imlA9 ASP 22 HB3 0.01 0.02 -0.07 -0.04 2.70 2.62 1imlA9 TRP 23 H 0.25 0.56 0.26 -0.55 7.97 8.49 1imlA9 TRP 23 HA -0.25 0.04 0.83 -0.75 4.62 4.48 1imlA9 TRP 23 HB2 -0.08 0.11 -0.13 -0.04 3.23 3.08 1imlA9 TRP 23 HB3 -0.11 -0.14 0.04 -0.04 3.23 2.97 1imlA9 TRP 23 HD1 -0.02 0.16 -0.08 -0.04 7.22 7.25 1imlA9 TRP 23 HE1 0.07 0.11 -0.07 -0.04 10.20 10.27 1imlA9 TRP 23 HE3 -0.09 -0.13 -0.01 -0.04 7.59 7.32 1imlA9 TRP 23 HZ2 0.07 -0.03 -0.20 -0.04 7.44 7.24 1imlA9 TRP 23 HZ3 -0.07 0.19 -0.18 -0.04 7.13 7.03 1imlA9 TRP 23 HH2 -0.02 -0.06 -0.28 -0.04 7.19 6.79 1imlA9 HIS 24 H 0.03 0.02 0.14 -0.55 8.41 8.06 1imlA9 HIS 24 HA 0.08 0.49 0.69 -0.75 4.63 5.14 1imlA9 HIS 24 HB2 0.07 -0.09 0.09 -0.04 3.26 3.30 1imlA9 HIS 24 HB3 0.05 0.04 0.12 -0.04 3.20 3.36 1imlA9 HIS 24 HD2 0.04 0.25 -0.03 -0.04 6.97 7.19 1imlA9 HIS 24 HE1 -0.01 -0.13 -0.16 -0.04 7.75 7.40 1imlA9 ARG 25 H 0.16 0.24 0.08 -0.55 8.46 8.38 1imlA9 ARG 25 HA 0.04 0.10 0.33 -0.75 4.34 4.05 1imlA9 ARG 25 HB2 0.07 0.02 0.08 -0.04 1.90 2.02 1imlA9 ARG 25 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 1imlA9 ARG 25 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.61 1imlA9 ARG 25 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 1imlA9 ARG 25 HD2 0.05 0.06 -0.09 -0.04 3.22 3.21 1imlA9 ARG 25 HD3 0.04 0.02 0.04 -0.04 3.22 3.28 1imlA9 PRO 26 HA 0.00 0.12 0.22 -0.51 4.44 4.28 1imlA9 PRO 26 HB2 0.02 0.04 -0.17 -0.04 2.28 2.13 1imlA9 PRO 26 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 1imlA9 PRO 26 HG2 0.01 0.03 0.00 -0.04 2.03 2.04 1imlA9 PRO 26 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1imlA9 PRO 26 HD2 0.12 -0.04 0.02 -0.04 3.68 3.74 1imlA9 PRO 26 HD3 0.06 0.11 0.17 -0.04 3.65 3.95 1imlA9 CYS 27 H 0.09 0.02 -0.66 -0.55 8.50 7.40 1imlA9 CYS 27 HA 0.03 0.12 0.36 -0.75 4.58 4.34 1imlA9 CYS 27 HB2 0.18 -0.03 0.07 -0.04 2.97 3.15 1imlA9 CYS 27 HB3 0.14 0.00 -0.14 -0.04 2.97 2.93 1imlA9 LEU 28 H -0.09 0.35 -0.11 -0.55 8.37 7.98 1imlA9 LEU 28 HA -0.49 -0.01 0.33 -0.75 4.35 3.43 1imlA9 LEU 28 HB2 -0.39 0.07 0.09 -0.04 1.64 1.37 1imlA9 LEU 28 HB3 -0.35 0.06 0.17 -0.04 1.64 1.47 1imlA9 LEU 28 HG -1.20 -0.05 -0.08 -0.04 1.64 0.26 1imlA9 LEU 28 HD13 -1.95 -0.01 -0.12 -0.04 0.93 -1.19 1imlA9 LEU 28 HD23 -0.62 -0.03 -0.12 -0.04 0.89 0.09 1imlA9 LYS 29 H -0.26 0.37 0.42 -0.55 8.42 8.40 1imlA9 LYS 29 HA -0.15 0.04 0.80 -0.75 4.32 4.26 1imlA9 LYS 29 HB2 -0.08 0.06 -0.20 -0.04 1.87 1.61 1imlA9 LYS 29 HB3 -0.06 -0.06 -0.30 -0.04 1.79 1.33 1imlA9 LYS 29 HG2 -0.08 -0.07 -0.32 -0.04 1.46 0.96 1imlA9 LYS 29 HG3 -0.09 0.01 -1.08 -0.04 1.46 0.26 1imlA9 LYS 29 HD2 -0.03 0.35 -0.06 -0.04 1.69 1.91 1imlA9 LYS 29 HD3 -0.03 -0.05 -0.14 -0.04 1.68 1.42 1imlA9 LYS 29 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1imlA9 LYS 29 HE3 -0.03 -0.09 -0.15 -0.04 2.99 2.68 1imlA9 CYS 30 H -0.04 0.65 0.12 -0.55 8.50 8.68 1imlA9 CYS 30 HA 0.08 0.14 0.58 -0.75 4.58 4.62 1imlA9 CYS 30 HB2 0.07 0.16 0.18 -0.04 2.97 3.34 1imlA9 CYS 30 HB3 0.07 -0.30 0.24 -0.04 2.97 2.94 1imlA9 GLU 31 H 0.01 0.38 0.29 -0.55 8.60 8.74 1imlA9 GLU 31 HA 0.08 0.15 0.29 -0.75 4.29 4.06 1imlA9 GLU 31 HB2 -0.13 0.13 0.17 -0.04 2.09 2.21 1imlA9 GLU 31 HB3 0.33 0.01 0.17 -0.04 1.99 2.46 1imlA9 GLU 31 HG2 0.10 0.00 0.08 -0.04 2.34 2.47 1imlA9 GLU 31 HG3 0.06 -0.01 0.03 -0.04 2.34 2.39 1imlA9 LYS 32 H 0.25 -0.19 -0.66 -0.55 8.42 7.26 1imlA9 LYS 32 HA 0.07 0.30 0.77 -0.75 4.32 4.71 1imlA9 LYS 32 HB2 0.02 -0.02 -0.03 -0.04 1.87 1.80 1imlA9 LYS 32 HB3 0.05 -0.14 0.14 -0.04 1.79 1.79 1imlA9 LYS 32 HG2 -0.05 0.09 0.07 -0.04 1.46 1.53 1imlA9 LYS 32 HG3 -0.19 0.05 -0.02 -0.04 1.46 1.26 1imlA9 LYS 32 HD2 -0.08 -0.10 0.01 -0.04 1.69 1.49 1imlA9 LYS 32 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 1imlA9 LYS 32 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1imlA9 LYS 32 HE3 -0.11 0.05 -0.01 -0.04 2.99 2.88 1imlA9 CYS 33 H 0.09 -0.08 0.09 -0.55 8.50 8.06 1imlA9 CYS 33 HA 0.03 0.30 0.49 -0.75 4.58 4.64 1imlA9 CYS 33 HB2 0.02 0.09 0.03 -0.04 2.97 3.07 1imlA9 CYS 33 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.88 1imlA9 GLY 34 H 0.06 0.06 0.05 -0.55 8.43 8.05 1imlA9 GLY 34 HA2 0.02 0.23 0.25 -0.51 4.01 4.00 1imlA9 GLY 34 HA3 0.02 0.11 0.39 -0.51 4.01 4.02 1imlA9 LYS 35 H 0.03 -0.08 0.06 -0.55 8.42 7.87 1imlA9 LYS 35 HA 0.00 0.19 0.85 -0.75 4.32 4.60 1imlA9 LYS 35 HB2 0.02 -0.08 0.01 -0.04 1.87 1.79 1imlA9 LYS 35 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.66 1imlA9 LYS 35 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.39 1imlA9 LYS 35 HG3 0.00 0.11 0.01 -0.04 1.46 1.54 1imlA9 LYS 35 HD2 0.01 0.02 0.02 -0.04 1.69 1.69 1imlA9 LYS 35 HD3 0.01 0.06 -0.10 -0.04 1.68 1.61 1imlA9 LYS 35 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1imlA9 LYS 35 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1imlA9 THR 36 H -0.02 0.17 0.14 -0.55 8.28 8.02 1imlA9 THR 36 HA -0.07 0.09 0.55 -0.75 4.39 4.20 1imlA9 THR 36 HB -0.03 -0.05 0.10 -0.04 4.32 4.31 1imlA9 THR 36 HG23 -0.05 0.05 0.03 -0.04 1.22 1.21 1imlA9 LEU 37 H -0.15 0.53 0.32 -0.55 8.37 8.53 1imlA9 LEU 37 HA -0.05 0.07 0.56 -0.75 4.35 4.17 1imlA9 LEU 37 HB2 -0.41 0.17 -0.06 -0.04 1.64 1.31 1imlA9 LEU 37 HB3 -0.20 -0.17 0.03 -0.04 1.64 1.26 1imlA9 LEU 37 HG -0.15 0.06 -0.02 -0.04 1.64 1.48 1imlA9 LEU 37 HD13 -0.37 -0.01 -0.45 -0.04 0.93 0.06 1imlA9 LEU 37 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.59 1imlA9 THR 38 H 0.01 -0.06 0.08 -0.55 8.28 7.77 1imlA9 THR 38 HA -0.02 0.30 0.70 -0.75 4.39 4.63 1imlA9 THR 38 HB 0.03 -0.18 0.00 -0.04 4.32 4.13 1imlA9 THR 38 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1imlA9 SER 39 H 0.02 0.21 0.14 -0.55 8.46 8.28 1imlA9 SER 39 HA 0.04 0.21 0.24 -0.75 4.49 4.23 1imlA9 SER 39 HB2 0.02 0.04 0.21 -0.04 3.95 4.19 1imlA9 SER 39 HB3 0.02 0.06 0.10 -0.04 3.93 4.07 1imlA9 GLY 40 H 0.06 -0.14 -0.60 -0.55 8.43 7.21 1imlA9 GLY 40 HA2 -0.05 0.02 0.22 -0.51 4.01 3.69 1imlA9 GLY 40 HA3 -0.01 0.19 0.75 -0.51 4.01 4.44 1imlA9 GLY 41 H 0.07 -0.08 0.10 -0.55 8.43 7.98 1imlA9 GLY 41 HA2 0.01 0.29 0.77 -0.51 4.01 4.57 1imlA9 GLY 41 HA3 0.03 0.02 0.37 -0.51 4.01 3.92 1imlA9 HIS 42 H 0.06 -0.13 0.11 -0.55 8.41 7.90 1imlA9 HIS 42 HA -0.02 -0.04 0.81 -0.75 4.63 4.63 1imlA9 HIS 42 HB2 -0.12 0.11 0.17 -0.04 3.26 3.38 1imlA9 HIS 42 HB3 -0.11 -0.13 -0.04 -0.04 3.20 2.88 1imlA9 HIS 42 HD2 -0.13 -0.12 0.01 -0.04 6.97 6.69 1imlA9 HIS 42 HE1 -0.34 0.04 -0.22 -0.04 7.75 7.19 1imlA9 ALA 43 H 0.12 0.47 0.33 -0.55 8.40 8.77 1imlA9 ALA 43 HA -0.25 0.12 0.50 -0.75 4.34 3.96 1imlA9 ALA 43 HB3 -0.40 0.02 -0.07 -0.04 1.41 0.92 1imlA9 GLU 44 H -0.09 0.27 0.12 -0.55 8.60 8.36 1imlA9 GLU 44 HA 0.18 0.22 0.68 -0.75 4.29 4.61 1imlA9 GLU 44 HB2 0.34 -0.01 -0.30 -0.04 2.09 2.08 1imlA9 GLU 44 HB3 0.44 0.01 -0.33 -0.04 1.99 2.07 1imlA9 GLU 44 HG2 0.06 -0.04 -0.20 -0.04 2.34 2.13 1imlA9 GLU 44 HG3 0.14 0.06 -0.11 -0.04 2.34 2.39 1imlA9 HIS 45 H 0.27 0.67 -0.07 -0.55 8.41 8.74 1imlA9 HIS 45 HA 0.01 0.12 0.91 -0.75 4.63 4.92 1imlA9 HIS 45 HB2 0.11 0.01 -0.21 -0.04 3.26 3.13 1imlA9 HIS 45 HB3 0.29 0.07 0.09 -0.04 3.20 3.61 1imlA9 HIS 45 HD2 0.13 0.01 -0.08 -0.04 6.97 6.99 1imlA9 HIS 45 HE1 -0.33 0.00 -0.00 -0.04 7.75 7.38 1imlA9 GLU 46 H -0.28 0.19 0.12 -0.55 8.60 8.09 1imlA9 GLU 46 HA -0.12 0.04 0.24 -0.75 4.29 3.68 1imlA9 GLU 46 HB2 -0.03 0.21 -0.02 -0.04 2.09 2.21 1imlA9 GLU 46 HB3 -0.05 0.04 0.19 -0.04 1.99 2.12 1imlA9 GLU 46 HG2 -0.79 -0.06 -0.16 -0.04 2.34 1.29 1imlA9 GLU 46 HG3 -0.11 0.04 -0.04 -0.04 2.34 2.18 1imlA9 GLY 47 H 0.01 0.02 -0.28 -0.55 8.43 7.63 1imlA9 GLY 47 HA2 0.06 -0.09 0.08 -0.51 4.01 3.54 1imlA9 GLY 47 HA3 -0.01 0.20 0.52 -0.51 4.01 4.21 1imlA9 LYS 48 H 0.11 0.12 -0.76 -0.55 8.42 7.34 1imlA9 LYS 48 HA -0.01 0.22 0.88 -0.75 4.32 4.65 1imlA9 LYS 48 HB2 0.26 0.08 0.19 -0.04 1.87 2.37 1imlA9 LYS 48 HB3 -0.25 -0.03 0.11 -0.04 1.79 1.58 1imlA9 LYS 48 HG2 0.12 -0.07 0.03 -0.04 1.46 1.50 1imlA9 LYS 48 HG3 0.06 0.12 -0.15 -0.04 1.46 1.44 1imlA9 LYS 48 HD2 0.08 0.19 0.01 -0.04 1.69 1.93 1imlA9 LYS 48 HD3 0.15 0.17 0.10 -0.04 1.68 2.06 1imlA9 LYS 48 HE2 0.28 -0.06 0.02 -0.04 2.99 3.19 1imlA9 LYS 48 HE3 0.14 -0.03 0.02 -0.04 2.99 3.08 1imlA9 PRO 49 HA -0.06 0.30 0.76 -0.51 4.44 4.93 1imlA9 PRO 49 HB2 -0.53 -0.06 0.01 -0.04 2.28 1.66 1imlA9 PRO 49 HB3 -0.92 0.01 0.06 -0.04 2.02 1.14 1imlA9 PRO 49 HG2 -0.30 0.05 0.17 -0.04 2.03 1.91 1imlA9 PRO 49 HG3 -0.64 -0.03 0.01 -0.04 2.03 1.32 1imlA9 PRO 49 HD2 -0.05 0.14 0.28 -0.04 3.68 4.01 1imlA9 PRO 49 HD3 0.43 0.23 -0.12 -0.04 3.65 4.16 1imlA9 TYR 50 H 0.06 0.47 0.28 -0.55 8.29 8.55 1imlA9 TYR 50 HA 0.02 -0.04 0.29 -0.75 4.56 4.08 1imlA9 TYR 50 HB2 0.15 0.05 -0.28 -0.04 3.06 2.94 1imlA9 TYR 50 HB3 0.11 -0.14 -0.01 -0.04 2.98 2.90 1imlA9 TYR 50 HD2 0.15 -0.22 -0.02 -0.04 7.15 7.02 1imlA9 TYR 50 HE2 0.17 0.02 -0.06 -0.04 6.85 6.94 1imlA9 CYS 51 H 0.21 0.05 0.10 -0.55 8.50 8.31 1imlA9 CYS 51 HA 0.11 0.08 0.23 -0.75 4.58 4.25 1imlA9 CYS 51 HB2 0.11 -0.19 0.02 -0.04 2.97 2.87 1imlA9 CYS 51 HB3 0.11 0.19 -0.25 -0.04 2.97 2.98 1imlA9 ASN 52 H 0.09 0.44 0.46 -0.55 8.53 8.97 1imlA9 ASN 52 HA 0.01 0.05 0.20 -0.75 4.76 4.27 1imlA9 ASN 52 HB2 0.00 0.05 -0.25 -0.04 2.88 2.64 1imlA9 ASN 52 HB3 0.11 0.05 0.16 -0.04 2.79 3.07 1imlA9 ASN 52 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 1imlA9 ASN 52 HD22 0.08 -0.02 -0.02 -0.04 7.74 7.74 1imlA9 HIS 53 H 0.18 0.22 -0.02 -0.55 8.41 8.24 1imlA9 HIS 53 HA 0.09 -0.08 0.49 -0.75 4.63 4.37 1imlA9 HIS 53 HB2 0.05 0.00 -0.16 -0.04 3.26 3.12 1imlA9 HIS 53 HB3 0.04 0.05 -0.08 -0.04 3.20 3.17 1imlA9 HIS 53 HD2 0.03 0.01 0.02 -0.04 6.97 6.99 1imlA9 HIS 53 HE1 0.12 -0.00 -0.02 -0.04 7.75 7.80 1imlA9 PRO 54 HA 0.24 0.15 0.35 -0.51 4.44 4.67 1imlA9 PRO 54 HB2 0.02 0.05 -0.13 -0.04 2.28 2.18 1imlA9 PRO 54 HB3 0.09 0.12 0.04 -0.04 2.02 2.24 1imlA9 PRO 54 HG2 0.03 0.03 -0.01 -0.04 2.03 2.04 1imlA9 PRO 54 HG3 0.04 0.11 0.04 -0.04 2.03 2.19 1imlA9 PRO 54 HD2 0.05 -0.01 0.14 -0.04 3.68 3.82 1imlA9 PRO 54 HD3 0.07 0.19 0.37 -0.04 3.65 4.24 1imlA9 CYS 55 H 0.06 0.16 -0.16 -0.55 8.50 8.01 1imlA9 CYS 55 HA -0.06 0.12 0.22 -0.75 4.58 4.10 1imlA9 CYS 55 HB2 0.07 -0.04 0.12 -0.04 2.97 3.07 1imlA9 CYS 55 HB3 -0.06 0.07 0.05 -0.04 2.97 2.99 1imlA9 TYR 56 H 0.12 0.29 -0.22 -0.55 8.29 7.93 1imlA9 TYR 56 HA 0.10 0.01 0.29 -0.75 4.56 4.20 1imlA9 TYR 56 HB2 0.08 0.01 -0.11 -0.04 3.06 2.99 1imlA9 TYR 56 HB3 -0.08 0.21 0.03 -0.04 2.98 3.09 1imlA9 TYR 56 HD2 0.03 0.03 -0.10 -0.04 7.15 7.06 1imlA9 TYR 56 HE2 -0.07 -0.02 -0.07 -0.04 6.85 6.65 1imlA9 SER 57 H -0.19 0.07 -0.19 -0.55 8.46 7.60 1imlA9 SER 57 HA -0.37 0.20 0.43 -0.75 4.49 4.00 1imlA9 SER 57 HB2 -0.57 0.02 0.11 -0.04 3.95 3.48 1imlA9 SER 57 HB3 -0.68 -0.09 0.14 -0.04 3.93 3.25 1imlA9 ALA 58 H -0.17 0.46 -0.25 -0.55 8.40 7.90 1imlA9 ALA 58 HA -0.20 0.11 0.21 -0.75 4.34 3.70 1imlA9 ALA 58 HB3 -0.11 -0.05 0.03 -0.04 1.41 1.24 1imlA9 MET 59 H -0.29 0.35 -0.08 -0.55 8.47 7.90 1imlA9 MET 59 HA -0.36 0.03 0.20 -0.75 4.52 3.64 1imlA9 MET 59 HB2 -0.65 0.17 0.16 -0.04 2.15 1.79 1imlA9 MET 59 HB3 -1.01 -0.05 -0.08 -0.04 2.03 0.84 1imlA9 MET 59 HG2 -0.28 -0.06 -0.02 -0.04 2.63 2.24 1imlA9 MET 59 HG3 -0.36 -0.06 0.01 -0.04 2.56 2.10 1imlA9 MET 59 HE3 -0.43 -0.00 -0.03 -0.04 2.10 1.59 1imlA9 PHE 60 H -0.44 0.42 -0.15 -0.55 8.34 7.62 1imlA9 PHE 60 HA -0.25 0.03 0.70 -0.75 4.62 4.35 1imlA9 PHE 60 HB2 -0.71 0.18 0.22 -0.04 3.15 2.79 1imlA9 PHE 60 HB3 -0.35 -0.07 0.09 -0.04 3.06 2.68 1imlA9 PHE 60 HD2 -0.40 0.09 0.05 -0.04 7.28 6.98 1imlA9 PHE 60 HE2 -0.26 -0.04 -0.05 -0.04 7.38 6.99 1imlA9 PHE 60 HZ -0.23 0.00 -0.05 -0.04 7.32 7.00 1imlA9 GLY 61 H -0.13 0.20 -0.12 -0.55 8.43 7.83 1imlA9 GLY 61 HA2 -0.03 -0.05 0.32 -0.51 4.01 3.74 1imlA9 GLY 61 HA3 -0.33 0.16 0.39 -0.51 4.01 3.73 1imlA9 PRO 62 HA -0.04 0.10 0.43 -0.51 4.44 4.42 1imlA9 PRO 62 HB2 0.02 -0.12 0.17 -0.04 2.28 2.30 1imlA9 PRO 62 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 1imlA9 PRO 62 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1imlA9 PRO 62 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1imlA9 PRO 62 HD2 0.05 0.13 0.14 -0.04 3.68 3.96 1imlA9 PRO 62 HD3 0.01 0.07 0.11 -0.04 3.65 3.80 1imlA9 LYS 63 H 0.04 0.06 0.10 -0.55 8.42 8.06 1imlA9 LYS 63 HA 0.03 0.02 0.57 -0.75 4.32 4.18 1imlA9 LYS 63 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 1imlA9 LYS 63 HB3 0.04 -0.00 -0.09 -0.04 1.79 1.69 1imlA9 LYS 63 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1imlA9 LYS 63 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 1imlA9 LYS 63 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1imlA9 LYS 63 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1imlA9 LYS 63 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1imlA9 LYS 63 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1imlA9 GLY 64 H 0.05 0.08 0.20 -0.55 8.43 8.20 1imlA9 GLY 64 HA2 0.07 -0.03 0.33 -0.51 4.01 3.88 1imlA9 GLY 64 HA3 0.07 0.01 0.26 -0.51 4.01 3.83 1imlA9 PHE 65 H 0.11 0.05 -0.09 -0.55 8.34 7.85 1imlA9 PHE 65 HA 0.00 0.09 0.28 -0.75 4.62 4.23 1imlA9 PHE 65 HB2 -0.01 0.18 -0.31 -0.04 3.15 2.98 1imlA9 PHE 65 HB3 0.00 -0.08 -0.12 -0.04 3.06 2.81 1imlA9 PHE 65 HD2 0.00 0.14 -0.11 -0.04 7.28 7.27 1imlA9 PHE 65 HE2 0.02 -0.06 0.03 -0.04 7.38 7.33 1imlA9 PHE 65 HZ 0.01 -0.06 0.04 -0.04 7.32 7.28 1imlA9 GLY 66 H 0.18 0.22 -0.02 -0.55 8.43 8.26 1imlA9 GLY 66 HA2 0.06 -0.01 0.33 -0.51 4.01 3.88 1imlA9 GLY 66 HA3 0.02 0.13 0.83 -0.51 4.01 4.48 1imlA9 ARG 67 H 0.00 0.26 -0.08 -0.55 8.46 8.09 1imlA9 ARG 67 HA 0.06 0.02 0.55 -0.75 4.34 4.21 1imlA9 ARG 67 HB2 -0.00 0.05 0.13 -0.04 1.90 2.03 1imlA9 ARG 67 HB3 0.02 -0.00 0.04 -0.04 1.80 1.82 1imlA9 ARG 67 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 1imlA9 ARG 67 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1imlA9 ARG 67 HD2 0.03 0.01 -0.21 -0.04 3.22 3.01 1imlA9 ARG 67 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 1imlA9 GLY 68 H 0.09 0.07 0.01 -0.55 8.43 8.06 1imlA9 GLY 68 HA2 0.12 0.01 0.32 -0.51 4.01 3.96 1imlA9 GLY 68 HA3 0.26 0.19 0.56 -0.51 4.01 4.51 1imlA9 GLY 69 H 0.05 0.14 0.06 -0.55 8.43 8.13 1imlA9 GLY 69 HA2 0.03 0.17 0.32 -0.51 4.01 4.02 1imlA9 GLY 69 HA3 0.03 -0.05 0.47 -0.51 4.01 3.95 1imlA9 ALA 70 H 0.02 0.08 0.08 -0.55 8.40 8.04 1imlA9 ALA 70 HA 0.03 -0.07 0.41 -0.75 4.34 3.96 1imlA9 ALA 70 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1imlA9 GLU 71 H 0.03 0.06 0.12 -0.55 8.60 8.27 1imlA9 GLU 71 HA 0.02 0.24 0.83 -0.75 4.29 4.63 1imlA9 GLU 71 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 1imlA9 GLU 71 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1imlA9 GLU 71 HG2 0.01 0.07 -0.05 -0.04 2.34 2.34 1imlA9 GLU 71 HG3 0.01 -0.03 -0.28 -0.04 2.34 2.01 1imlA9 SER 72 H 0.05 0.03 0.12 -0.55 8.46 8.11 1imlA9 SER 72 HA 0.06 0.27 0.92 -0.75 4.49 4.98 1imlA9 SER 72 HB2 0.06 -0.04 0.16 -0.04 3.95 4.08 1imlA9 SER 72 HB3 0.04 0.04 -0.02 -0.04 3.93 3.95 1imlA9 HIS 73 H 0.12 0.18 0.11 -0.55 8.41 8.28 1imlA9 HIS 73 HA 0.04 0.02 0.26 -0.75 4.63 4.19 1imlA9 HIS 73 HB2 0.02 -0.06 -0.03 -0.04 3.26 3.16 1imlA9 HIS 73 HB3 0.03 0.22 0.42 -0.04 3.20 3.83 1imlA9 HIS 73 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 1imlA9 HIS 73 HE1 0.02 0.01 0.04 -0.04 7.75 7.77 1imlA9 THR 74 H 0.09 0.06 -0.28 -0.55 8.28 7.61 1imlA9 THR 74 HA 0.07 0.17 0.88 -0.75 4.39 4.76 1imlA9 THR 74 HB -0.01 0.00 0.13 -0.04 4.32 4.41 1imlA9 THR 74 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1imlA9 PHE 75 H 0.28 0.17 -0.20 -0.55 8.34 8.04 1imlA9 PHE 75 HA 0.00 0.03 0.30 -0.75 4.62 4.20 1imlA9 PHE 75 HB2 -0.01 0.20 -0.46 -0.04 3.15 2.85 1imlA9 PHE 75 HB3 -0.00 -0.09 0.03 -0.04 3.06 2.96 1imlA9 PHE 75 HD2 -0.03 -0.05 -0.03 -0.04 7.28 7.12 1imlA9 PHE 75 HE2 -0.03 0.02 -0.01 -0.04 7.38 7.32 1imlA9 PHE 75 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1imlA9 LYS 76 H 0.12 0.12 0.05 -0.55 8.42 8.16 1imlA9 LYS 76 HA 0.06 0.04 0.20 -0.75 4.32 3.87 1imlA9 LYS 76 HB2 0.11 0.10 -0.44 -0.04 1.87 1.60 1imlA9 LYS 76 HB3 0.06 0.04 0.13 -0.04 1.79 1.98 1imlA9 LYS 76 HG2 0.05 0.03 -0.01 -0.04 1.46 1.49 1imlA9 LYS 76 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1imlA9 LYS 76 HD2 0.11 -0.09 0.04 -0.04 1.69 1.71 1imlA9 LYS 76 HD3 0.08 0.02 -0.02 -0.04 1.68 1.73 1imlA9 LYS 76 HE2 0.06 -0.01 0.02 -0.04 2.99 3.01 1imlA9 LYS 76 HE3 0.04 0.02 0.01 -0.04 2.99 3.02