============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 2 0.900 22.820 23.023 -18.529 -99.200 -91.000 HIS 3 0.900 22.812 15.283 -19.605 -99.200 -91.000 HIS 4 0.900 30.515 18.180 -18.260 -99.200 -91.000 HIS 5 0.900 28.282 17.338 -25.549 -99.200 -91.000 HIS 6 0.900 33.862 14.436 -20.154 -99.200 -91.000 HIS 7 0.900 34.618 11.191 -28.206 -99.200 -91.000 TRP 13 1.040 36.103 14.877 -7.318 -99.200 -91.000 TRP6 13 1.020 34.371 14.064 -5.924 -99.200 -91.000 TYR 24 0.840 16.183 10.281 -9.914 -99.200 -91.000 TYR 27 0.840 23.157 5.173 -4.148 -99.200 -91.000 PHE 37 1.000 27.961 19.247 0.556 -99.200 -91.000 HIS 41 0.900 34.886 12.327 -0.798 -99.200 -91.000 TRP 43 1.040 26.922 7.188 -0.075 -99.200 -91.000 TRP6 43 1.020 24.969 8.452 0.341 -99.200 -91.000 PHE 50 1.000 35.626 9.668 -8.121 -99.200 -91.000 TRP 69 1.040 20.278 12.342 -5.814 -99.200 -91.000 TRP6 69 1.020 21.633 11.390 -4.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uj8A1 SER 4 HA -0.19 -0.10 0.25 -0.75 4.49 3.69 1uj8A1 SER 4 HB2 -0.14 0.05 0.06 -0.04 3.95 3.88 1uj8A1 SER 4 HB3 -0.11 -0.22 -0.06 -0.04 3.93 3.50 1uj8A1 HIS 5 H -0.22 0.09 0.12 -0.55 8.41 7.86 1uj8A1 HIS 5 HA -0.17 0.23 0.89 -0.75 4.63 4.83 1uj8A1 HIS 5 HB2 -0.08 0.01 0.02 -0.04 3.26 3.16 1uj8A1 HIS 5 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.24 1uj8A1 HIS 5 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.85 1uj8A1 HIS 5 HE1 -0.00 0.00 -0.06 -0.04 7.75 7.65 1uj8A1 HIS 6 H 0.09 0.15 0.14 -0.55 8.41 8.24 1uj8A1 HIS 6 HA -0.17 -0.06 0.50 -0.75 4.63 4.14 1uj8A1 HIS 6 HB2 -0.14 -0.00 0.11 -0.04 3.26 3.19 1uj8A1 HIS 6 HB3 -0.19 0.15 0.06 -0.04 3.20 3.18 1uj8A1 HIS 6 HD2 -0.05 -0.00 -0.03 -0.04 6.97 6.84 1uj8A1 HIS 6 HE1 0.00 0.05 -0.00 -0.04 7.75 7.75 1uj8A1 HIS 7 H -0.07 0.03 0.20 -0.55 8.41 8.02 1uj8A1 HIS 7 HA -0.01 0.17 0.67 -0.75 4.63 4.71 1uj8A1 HIS 7 HB2 -0.31 -0.01 0.10 -0.04 3.26 3.01 1uj8A1 HIS 7 HB3 -0.62 -0.07 0.14 -0.04 3.20 2.60 1uj8A1 HIS 7 HD2 -0.02 0.03 0.00 -0.04 6.97 6.94 1uj8A1 HIS 7 HE1 0.04 0.13 0.15 -0.04 7.75 8.02 1uj8A1 HIS 8 H -0.01 0.11 0.05 -0.55 8.41 8.02 1uj8A1 HIS 8 HA -0.08 0.29 0.90 -0.75 4.63 4.99 1uj8A1 HIS 8 HB2 -0.10 -0.05 0.12 -0.04 3.26 3.19 1uj8A1 HIS 8 HB3 -0.11 0.04 0.14 -0.04 3.20 3.22 1uj8A1 HIS 8 HD2 -0.04 0.00 -0.03 -0.04 6.97 6.86 1uj8A1 HIS 8 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.68 1uj8A1 HIS 9 H -0.22 0.07 -0.16 -0.55 8.41 7.57 1uj8A1 HIS 9 HA -0.07 0.02 0.49 -0.75 4.63 4.31 1uj8A1 HIS 9 HB2 -0.01 0.19 0.01 -0.04 3.26 3.41 1uj8A1 HIS 9 HB3 -0.02 -0.10 0.09 -0.04 3.20 3.13 1uj8A1 HIS 9 HD2 0.00 0.07 0.00 -0.04 6.97 7.00 1uj8A1 HIS 9 HE1 -0.16 0.01 -0.01 -0.04 7.75 7.55 1uj8A1 HIS 10 H 0.11 0.03 0.21 -0.55 8.41 8.22 1uj8A1 HIS 10 HA 0.05 0.19 0.66 -0.75 4.63 4.78 1uj8A1 HIS 10 HB2 0.04 -0.07 0.13 -0.04 3.26 3.32 1uj8A1 HIS 10 HB3 0.03 0.01 0.05 -0.04 3.20 3.24 1uj8A1 HIS 10 HD2 0.04 -0.04 0.04 -0.04 6.97 6.97 1uj8A1 HIS 10 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1uj8A1 GLY 11 H 0.10 -0.08 0.03 -0.55 8.43 7.93 1uj8A1 GLY 11 HA2 0.04 0.17 0.64 -0.51 4.01 4.36 1uj8A1 GLY 11 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 1uj8A1 SER 12 H -0.01 0.12 0.14 -0.55 8.46 8.16 1uj8A1 SER 12 HA 0.01 0.19 0.58 -0.75 4.49 4.51 1uj8A1 SER 12 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 1uj8A1 SER 12 HB3 -0.00 0.03 0.04 -0.04 3.93 3.95 1uj8A1 GLY 13 H -0.06 -0.10 -0.16 -0.55 8.43 7.57 1uj8A1 GLY 13 HA2 -0.10 0.32 0.48 -0.51 4.01 4.20 1uj8A1 GLY 13 HA3 -0.13 -0.04 0.25 -0.51 4.01 3.59 1uj8A1 LEU 14 H -0.16 0.84 0.33 -0.55 8.37 8.84 1uj8A1 LEU 14 HA -0.11 0.11 0.89 -0.75 4.35 4.49 1uj8A1 LEU 14 HB2 -0.08 -0.02 -0.12 -0.04 1.64 1.38 1uj8A1 LEU 14 HB3 -0.05 -0.01 -0.07 -0.04 1.64 1.47 1uj8A1 LEU 14 HG -0.03 0.20 -0.17 -0.04 1.64 1.60 1uj8A1 LEU 14 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.64 1uj8A1 LEU 14 HD23 0.05 0.01 -0.12 -0.04 0.89 0.78 1uj8A1 LYS 15 H -0.11 0.13 0.14 -0.55 8.42 8.03 1uj8A1 LYS 15 HA -0.31 0.21 0.73 -0.75 4.32 4.19 1uj8A1 LYS 15 HB2 -0.08 -0.06 0.03 -0.04 1.87 1.72 1uj8A1 LYS 15 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.73 1uj8A1 LYS 15 HG2 -0.26 0.03 -0.21 -0.04 1.46 0.98 1uj8A1 LYS 15 HG3 -0.16 0.01 -0.04 -0.04 1.46 1.23 1uj8A1 LYS 15 HD2 -0.14 -0.10 0.02 -0.04 1.69 1.43 1uj8A1 LYS 15 HD3 -0.28 0.16 -0.28 -0.04 1.68 1.24 1uj8A1 LYS 15 HE2 -0.20 -0.01 -0.11 -0.04 2.99 2.63 1uj8A1 LYS 15 HE3 -0.14 -0.07 -0.02 -0.04 2.99 2.72 1uj8A1 TRP 16 H 0.05 0.19 0.08 -0.55 7.97 7.74 1uj8A1 TRP 16 HA 0.11 0.13 0.23 -0.75 4.62 4.33 1uj8A1 TRP 16 HB2 0.03 -0.00 0.05 -0.04 3.23 3.26 1uj8A1 TRP 16 HB3 0.04 -0.00 -0.05 -0.04 3.23 3.18 1uj8A1 TRP 16 HD1 0.07 -0.04 -0.05 -0.04 7.22 7.16 1uj8A1 TRP 16 HE1 0.25 0.46 -0.15 -0.04 10.20 10.71 1uj8A1 TRP 16 HE3 0.06 -0.01 -0.05 -0.04 7.59 7.54 1uj8A1 TRP 16 HZ2 -0.18 0.05 -0.02 -0.04 7.44 7.25 1uj8A1 TRP 16 HZ3 -0.06 0.00 -0.08 -0.04 7.13 6.95 1uj8A1 TRP 16 HH2 -0.52 0.09 0.02 -0.04 7.19 6.74 1uj8A1 THR 17 H 0.16 0.02 -0.40 -0.55 8.28 7.51 1uj8A1 THR 17 HA 0.15 0.15 0.53 -0.75 4.39 4.47 1uj8A1 THR 17 HB 0.08 0.04 0.09 -0.04 4.32 4.49 1uj8A1 THR 17 HG23 0.09 0.00 -0.01 -0.04 1.22 1.26 1uj8A1 ASP 18 H 0.10 0.55 -0.37 -0.55 8.40 8.13 1uj8A1 ASP 18 HA 0.40 0.11 0.58 -0.75 4.63 4.97 1uj8A1 ASP 18 HB2 0.09 0.13 0.20 -0.04 2.71 3.09 1uj8A1 ASP 18 HB3 0.23 -0.07 0.15 -0.04 2.70 2.98 1uj8A1 SER 19 H 0.16 0.53 -0.19 -0.55 8.46 8.41 1uj8A1 SER 19 HA 0.10 0.06 0.24 -0.75 4.49 4.13 1uj8A1 SER 19 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1uj8A1 SER 19 HB3 0.04 0.06 -0.18 -0.04 3.93 3.80 1uj8A1 ARG 20 H -0.07 0.15 -0.19 -0.55 8.46 7.80 1uj8A1 ARG 20 HA -0.10 0.13 0.33 -0.75 4.34 3.95 1uj8A1 ARG 20 HB2 -0.28 0.16 -0.48 -0.04 1.90 1.26 1uj8A1 ARG 20 HB3 -0.31 -0.05 -0.27 -0.04 1.80 1.13 1uj8A1 ARG 20 HG2 -1.03 -0.08 -0.21 -0.04 1.67 0.31 1uj8A1 ARG 20 HG3 -0.69 -0.03 -0.35 -0.04 1.67 0.56 1uj8A1 ARG 20 HD2 -0.22 0.01 -0.04 -0.04 3.22 2.93 1uj8A1 ARG 20 HD3 -0.15 -0.09 0.02 -0.04 3.22 2.96 1uj8A1 GLU 21 H -0.02 0.06 -0.25 -0.55 8.60 7.85 1uj8A1 GLU 21 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1uj8A1 GLU 21 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 1uj8A1 GLU 21 HB3 0.04 0.05 -0.06 -0.04 1.99 1.98 1uj8A1 GLU 21 HG2 0.11 0.07 -0.00 -0.04 2.34 2.48 1uj8A1 GLU 21 HG3 0.10 0.06 0.01 -0.04 2.34 2.47 1uj8A1 ILE 22 H 0.03 0.52 -0.18 -0.55 8.25 8.07 1uj8A1 ILE 22 HA -0.03 0.04 0.42 -0.75 4.18 3.86 1uj8A1 ILE 22 HB 0.06 0.07 0.05 -0.04 1.89 2.03 1uj8A1 ILE 22 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 1uj8A1 ILE 22 HG13 0.03 0.08 -0.03 -0.04 1.21 1.25 1uj8A1 ILE 22 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 1uj8A1 ILE 22 HD13 0.03 0.00 -0.25 -0.04 0.88 0.62 1uj8A1 GLY 23 H 0.01 0.61 -0.07 -0.55 8.43 8.43 1uj8A1 GLY 23 HA2 -0.05 -0.00 0.38 -0.51 4.01 3.83 1uj8A1 GLY 23 HA3 0.03 0.08 0.27 -0.51 4.01 3.89 1uj8A1 GLU 24 H -0.03 0.58 -0.20 -0.55 8.60 8.41 1uj8A1 GLU 24 HA 0.06 0.07 0.40 -0.75 4.29 4.06 1uj8A1 GLU 24 HB2 0.02 0.06 0.08 -0.04 2.09 2.20 1uj8A1 GLU 24 HB3 0.06 -0.03 -0.00 -0.04 1.99 1.98 1uj8A1 GLU 24 HG2 0.05 -0.01 0.00 -0.04 2.34 2.33 1uj8A1 GLU 24 HG3 -0.03 0.45 0.05 -0.04 2.34 2.77 1uj8A1 ALA 25 H -0.08 0.45 -0.26 -0.55 8.40 7.96 1uj8A1 ALA 25 HA -0.12 0.01 0.41 -0.75 4.34 3.89 1uj8A1 ALA 25 HB3 -0.11 0.03 0.11 -0.04 1.41 1.41 1uj8A1 LEU 26 H -0.31 0.57 -0.13 -0.55 8.37 7.95 1uj8A1 LEU 26 HA -0.55 -0.00 0.40 -0.75 4.35 3.44 1uj8A1 LEU 26 HB2 -1.10 0.13 0.12 -0.04 1.64 0.75 1uj8A1 LEU 26 HB3 -1.87 -0.04 -0.02 -0.04 1.64 -0.33 1uj8A1 LEU 26 HG -0.23 0.15 0.01 -0.04 1.64 1.53 1uj8A1 LEU 26 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 1uj8A1 LEU 26 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1uj8A1 TYR 27 H -0.35 0.46 -0.24 -0.55 8.29 7.61 1uj8A1 TYR 27 HA 0.10 0.10 0.28 -0.75 4.56 4.28 1uj8A1 TYR 27 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 1uj8A1 TYR 27 HB3 -0.06 0.06 0.12 -0.04 2.98 3.06 1uj8A1 TYR 27 HD2 0.25 -0.03 -0.05 -0.04 7.15 7.28 1uj8A1 TYR 27 HE2 0.10 -0.01 0.01 -0.04 6.85 6.91 1uj8A1 ASP 28 H -0.13 0.51 -0.19 -0.55 8.40 8.04 1uj8A1 ASP 28 HA -0.27 0.03 0.41 -0.75 4.63 4.05 1uj8A1 ASP 28 HB2 -0.08 0.09 0.12 -0.04 2.71 2.80 1uj8A1 ASP 28 HB3 -0.15 0.02 0.10 -0.04 2.70 2.63 1uj8A1 ALA 29 H -0.38 0.45 -0.24 -0.55 8.40 7.67 1uj8A1 ALA 29 HA -0.30 0.03 0.53 -0.75 4.34 3.85 1uj8A1 ALA 29 HB3 -0.85 -0.03 0.08 -0.04 1.41 0.57 1uj8A1 TYR 30 H -0.28 0.59 -0.22 -0.55 8.29 7.83 1uj8A1 TYR 30 HA -0.03 0.08 0.79 -0.75 4.56 4.65 1uj8A1 TYR 30 HB2 0.31 0.09 0.18 -0.04 3.06 3.59 1uj8A1 TYR 30 HB3 0.07 -0.13 0.10 -0.04 2.98 2.98 1uj8A1 TYR 30 HD2 -0.14 0.07 -0.09 -0.04 7.15 6.95 1uj8A1 TYR 30 HE2 -0.15 -0.03 -0.07 -0.04 6.85 6.56 1uj8A1 PRO 31 HA -0.13 0.22 0.44 -0.51 4.44 4.46 1uj8A1 PRO 31 HB2 -0.07 -0.04 -0.01 -0.04 2.28 2.12 1uj8A1 PRO 31 HB3 -0.20 0.10 0.10 -0.04 2.02 1.98 1uj8A1 PRO 31 HG2 0.00 -0.11 0.03 -0.04 2.03 1.91 1uj8A1 PRO 31 HG3 -0.05 0.02 0.02 -0.04 2.03 1.99 1uj8A1 PRO 31 HD2 0.04 0.08 0.03 -0.04 3.68 3.79 1uj8A1 PRO 31 HD3 -0.09 0.32 -0.40 -0.04 3.65 3.44 1uj8A1 ASP 32 H 0.09 0.05 -0.22 -0.55 8.40 7.77 1uj8A1 ASP 32 HA 0.11 0.32 1.01 -0.75 4.63 5.32 1uj8A1 ASP 32 HB2 0.04 -0.03 0.02 -0.04 2.71 2.69 1uj8A1 ASP 32 HB3 0.04 -0.04 0.14 -0.04 2.70 2.80 1uj8A1 LEU 33 H 0.21 0.37 -0.18 -0.55 8.37 8.23 1uj8A1 LEU 33 HA 0.04 0.02 0.58 -0.75 4.35 4.23 1uj8A1 LEU 33 HB2 0.08 -0.05 0.01 -0.04 1.64 1.64 1uj8A1 LEU 33 HB3 0.35 0.19 0.09 -0.04 1.64 2.23 1uj8A1 LEU 33 HG -0.02 0.01 -0.42 -0.04 1.64 1.17 1uj8A1 LEU 33 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1uj8A1 LEU 33 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.84 1uj8A1 ASP 34 H -0.03 0.11 0.11 -0.55 8.40 8.04 1uj8A1 ASP 34 HA -0.11 0.22 0.46 -0.75 4.63 4.45 1uj8A1 ASP 34 HB2 -0.04 0.10 0.11 -0.04 2.71 2.84 1uj8A1 ASP 34 HB3 -0.07 -0.07 0.18 -0.04 2.70 2.70 1uj8A1 PRO 35 HA -1.04 0.03 0.32 -0.51 4.44 3.24 1uj8A1 PRO 35 HB2 -0.38 -0.01 -0.04 -0.04 2.28 1.82 1uj8A1 PRO 35 HB3 -0.88 -0.00 0.01 -0.04 2.02 1.10 1uj8A1 PRO 35 HG2 -0.51 0.15 -0.19 -0.04 2.03 1.43 1uj8A1 PRO 35 HG3 -2.25 0.12 0.00 -0.04 2.03 -0.14 1uj8A1 PRO 35 HD2 -0.25 0.02 0.19 -0.04 3.68 3.59 1uj8A1 PRO 35 HD3 -0.26 0.45 0.35 -0.04 3.65 4.15 1uj8A1 LYS 36 H -0.20 0.13 -0.28 -0.55 8.42 7.52 1uj8A1 LYS 36 HA -0.11 0.07 0.34 -0.75 4.32 3.87 1uj8A1 LYS 36 HB2 -0.08 -0.01 -0.03 -0.04 1.87 1.71 1uj8A1 LYS 36 HB3 -0.07 0.01 0.02 -0.04 1.79 1.71 1uj8A1 LYS 36 HG2 -0.07 0.01 0.02 -0.04 1.46 1.38 1uj8A1 LYS 36 HG3 -0.09 0.00 0.03 -0.04 1.46 1.36 1uj8A1 LYS 36 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.59 1uj8A1 LYS 36 HD3 -0.04 0.03 0.00 -0.04 1.68 1.63 1uj8A1 LYS 36 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.85 1uj8A1 LYS 36 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 1uj8A1 THR 37 H -0.13 0.41 -0.36 -0.55 8.28 7.66 1uj8A1 THR 37 HA -0.06 0.12 0.61 -0.75 4.39 4.30 1uj8A1 THR 37 HB -0.03 -0.06 0.11 -0.04 4.32 4.31 1uj8A1 THR 37 HG23 -0.05 -0.02 -0.01 -0.04 1.22 1.10 1uj8A1 VAL 38 H -0.12 0.46 -0.32 -0.55 8.24 7.71 1uj8A1 VAL 38 HA 0.03 0.01 0.56 -0.75 4.13 3.98 1uj8A1 VAL 38 HB -0.04 0.16 0.10 -0.04 2.12 2.31 1uj8A1 VAL 38 HG13 0.07 -0.04 -0.17 -0.04 0.97 0.79 1uj8A1 VAL 38 HG23 0.06 0.02 -0.10 -0.04 0.95 0.89 1uj8A1 ARG 39 H -0.08 0.11 0.20 -0.55 8.46 8.13 1uj8A1 ARG 39 HA -0.16 0.22 0.72 -0.75 4.34 4.36 1uj8A1 ARG 39 HB2 -0.10 -0.08 0.15 -0.04 1.90 1.83 1uj8A1 ARG 39 HB3 -0.08 -0.11 0.09 -0.04 1.80 1.65 1uj8A1 ARG 39 HG2 -0.09 0.05 0.02 -0.04 1.67 1.61 1uj8A1 ARG 39 HG3 -0.06 0.16 0.03 -0.04 1.67 1.76 1uj8A1 ARG 39 HD2 -0.05 -0.04 0.03 -0.04 3.22 3.12 1uj8A1 ARG 39 HD3 -0.04 0.07 0.02 -0.04 3.22 3.24 1uj8A1 PHE 40 H -0.15 0.24 0.15 -0.55 8.34 8.03 1uj8A1 PHE 40 HA -0.05 0.10 0.33 -0.75 4.62 4.24 1uj8A1 PHE 40 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.15 1uj8A1 PHE 40 HB3 -0.06 0.01 -0.05 -0.04 3.06 2.92 1uj8A1 PHE 40 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.17 1uj8A1 PHE 40 HE2 0.00 0.05 -0.07 -0.04 7.38 7.33 1uj8A1 PHE 40 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1uj8A1 THR 41 H 0.01 0.09 -0.19 -0.55 8.28 7.65 1uj8A1 THR 41 HA -0.04 0.09 0.33 -0.75 4.39 4.02 1uj8A1 THR 41 HB -0.05 0.07 -0.01 -0.04 4.32 4.29 1uj8A1 THR 41 HG23 -0.03 0.01 0.03 -0.04 1.22 1.18 1uj8A1 ASP 42 H -0.21 0.11 -0.28 -0.55 8.40 7.48 1uj8A1 ASP 42 HA -0.37 0.11 0.51 -0.75 4.63 4.13 1uj8A1 ASP 42 HB2 -0.63 0.04 0.15 -0.04 2.71 2.22 1uj8A1 ASP 42 HB3 -1.05 0.05 -0.01 -0.04 2.70 1.64 1uj8A1 MET 43 H -0.47 0.59 0.01 -0.55 8.47 8.05 1uj8A1 MET 43 HA -0.52 0.04 0.32 -0.75 4.52 3.61 1uj8A1 MET 43 HB2 0.03 0.06 -0.04 -0.04 2.15 2.16 1uj8A1 MET 43 HB3 0.11 -0.01 0.01 -0.04 2.03 2.09 1uj8A1 MET 43 HG2 0.24 -0.04 -0.17 -0.04 2.63 2.62 1uj8A1 MET 43 HG3 0.53 0.02 -0.02 -0.04 2.56 3.04 1uj8A1 MET 43 HE3 0.23 -0.01 -0.06 -0.04 2.10 2.22 1uj8A1 HIS 44 H 0.01 0.66 -0.26 -0.55 8.41 8.27 1uj8A1 HIS 44 HA 0.17 -0.03 0.35 -0.75 4.63 4.37 1uj8A1 HIS 44 HB2 -0.06 -0.04 0.06 -0.04 3.26 3.18 1uj8A1 HIS 44 HB3 -0.06 0.15 0.08 -0.04 3.20 3.34 1uj8A1 HIS 44 HD2 -0.29 -0.10 -0.01 -0.04 6.97 6.52 1uj8A1 HIS 44 HE1 0.08 -0.04 -0.07 -0.04 7.75 7.68 1uj8A1 GLN 45 H -0.05 0.33 -0.26 -0.55 8.47 7.94 1uj8A1 GLN 45 HA 0.02 0.02 0.43 -0.75 4.36 4.07 1uj8A1 GLN 45 HB2 -0.07 0.14 0.18 -0.04 2.15 2.35 1uj8A1 GLN 45 HB3 0.11 -0.02 0.01 -0.04 2.02 2.07 1uj8A1 GLN 45 HG2 0.07 0.18 0.13 -0.04 2.40 2.74 1uj8A1 GLN 45 HG3 0.05 -0.04 0.04 -0.04 2.39 2.40 1uj8A1 GLN 45 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 1uj8A1 GLN 45 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 1uj8A1 TRP 46 H -0.15 0.50 -0.09 -0.55 7.97 7.67 1uj8A1 TRP 46 HA 0.03 0.04 0.38 -0.75 4.62 4.32 1uj8A1 TRP 46 HB2 0.12 0.05 0.07 -0.04 3.23 3.43 1uj8A1 TRP 46 HB3 0.20 -0.00 -0.01 -0.04 3.23 3.37 1uj8A1 TRP 46 HD1 0.02 -0.04 -0.12 -0.04 7.22 7.05 1uj8A1 TRP 46 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.08 1uj8A1 TRP 46 HE3 0.34 0.03 -0.07 -0.04 7.59 7.85 1uj8A1 TRP 46 HZ2 -0.00 -0.01 -0.05 -0.04 7.44 7.33 1uj8A1 TRP 46 HZ3 0.42 0.03 -0.09 -0.04 7.13 7.46 1uj8A1 TRP 46 HH2 0.04 -0.00 -0.06 -0.04 7.19 7.12 1uj8A1 ILE 47 H 0.07 0.62 -0.17 -0.55 8.25 8.21 1uj8A1 ILE 47 HA -0.07 0.02 0.41 -0.75 4.18 3.79 1uj8A1 ILE 47 HB -0.15 0.11 0.10 -0.04 1.89 1.92 1uj8A1 ILE 47 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 1uj8A1 ILE 47 HG13 0.13 0.12 0.01 -0.04 1.21 1.43 1uj8A1 ILE 47 HG23 -0.58 -0.03 -0.19 -0.04 0.93 0.10 1uj8A1 ILE 47 HD13 0.28 -0.04 -0.14 -0.04 0.88 0.94 1uj8A1 CYS 48 H -0.40 0.50 -0.14 -0.55 8.50 7.91 1uj8A1 CYS 48 HA -1.81 -0.03 0.37 -0.75 4.58 2.36 1uj8A1 CYS 48 HB2 -0.25 0.11 0.13 -0.04 2.97 2.92 1uj8A1 CYS 48 HB3 -0.23 -0.04 0.05 -0.04 2.97 2.72 1uj8A1 ASP 49 H -0.08 0.28 -0.57 -0.55 8.40 7.48 1uj8A1 ASP 49 HA 0.00 0.12 0.68 -0.75 4.63 4.67 1uj8A1 ASP 49 HB2 0.09 0.09 0.08 -0.04 2.71 2.93 1uj8A1 ASP 49 HB3 0.05 -0.08 0.08 -0.04 2.70 2.70 1uj8A1 LEU 50 H -0.08 0.35 -0.31 -0.55 8.37 7.79 1uj8A1 LEU 50 HA -0.02 0.01 0.46 -0.75 4.35 4.04 1uj8A1 LEU 50 HB2 -0.01 0.13 0.15 -0.04 1.64 1.86 1uj8A1 LEU 50 HB3 -0.03 -0.18 0.02 -0.04 1.64 1.41 1uj8A1 LEU 50 HG -0.03 0.21 0.14 -0.04 1.64 1.92 1uj8A1 LEU 50 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 1uj8A1 LEU 50 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 1uj8A1 GLU 51 H -0.02 0.11 0.19 -0.55 8.60 8.33 1uj8A1 GLU 51 HA 0.00 0.13 0.39 -0.75 4.29 4.06 1uj8A1 GLU 51 HB2 -0.02 0.03 0.15 -0.04 2.09 2.21 1uj8A1 GLU 51 HB3 -0.03 -0.07 0.15 -0.04 1.99 2.00 1uj8A1 GLU 51 HG2 -0.02 0.00 -0.31 -0.04 2.34 1.97 1uj8A1 GLU 51 HG3 -0.01 0.02 0.02 -0.04 2.34 2.32 1uj8A1 ASP 52 H -0.02 0.02 -0.19 -0.55 8.40 7.66 1uj8A1 ASP 52 HA -0.04 0.14 0.48 -0.75 4.63 4.46 1uj8A1 ASP 52 HB2 -0.03 -0.07 0.00 -0.04 2.71 2.58 1uj8A1 ASP 52 HB3 -0.04 0.15 0.15 -0.04 2.70 2.92 1uj8A1 PHE 53 H 0.08 0.35 -0.50 -0.55 8.34 7.71 1uj8A1 PHE 53 HA -0.22 -0.10 0.40 -0.75 4.62 3.94 1uj8A1 PHE 53 HB2 -0.21 0.10 0.11 -0.04 3.15 3.11 1uj8A1 PHE 53 HB3 -0.15 0.25 0.08 -0.04 3.06 3.20 1uj8A1 PHE 53 HD2 -0.37 0.08 -0.09 -0.04 7.28 6.86 1uj8A1 PHE 53 HE2 -1.18 -0.02 -0.16 -0.04 7.38 5.99 1uj8A1 PHE 53 HZ -0.40 -0.08 -0.52 -0.04 7.32 6.29 1uj8A1 ASP 54 H -0.71 0.58 0.28 -0.55 8.40 8.01 1uj8A1 ASP 54 HA -0.38 0.23 0.82 -0.75 4.63 4.54 1uj8A1 ASP 54 HB2 -0.20 0.08 -0.12 -0.04 2.71 2.43 1uj8A1 ASP 54 HB3 -0.27 -0.07 0.03 -0.04 2.70 2.34 1uj8A1 ASP 55 H -1.91 0.21 -0.02 -0.55 8.40 6.13 1uj8A1 ASP 55 HA -0.31 0.20 0.87 -0.75 4.63 4.64 1uj8A1 ASP 55 HB2 -0.77 0.00 0.01 -0.04 2.71 1.92 1uj8A1 ASP 55 HB3 -0.74 0.08 -0.07 -0.04 2.70 1.93 1uj8A1 ASP 56 H 0.12 0.10 0.14 -0.55 8.40 8.21 1uj8A1 ASP 56 HA 0.16 0.29 0.77 -0.75 4.63 5.09 1uj8A1 ASP 56 HB2 0.19 -0.06 0.17 -0.04 2.71 2.97 1uj8A1 ASP 56 HB3 0.15 -0.02 0.07 -0.04 2.70 2.85 1uj8A1 PRO 57 HA 0.70 0.08 0.37 -0.51 4.44 5.08 1uj8A1 PRO 57 HB2 0.25 -0.01 0.05 -0.04 2.28 2.53 1uj8A1 PRO 57 HB3 0.30 0.06 0.06 -0.04 2.02 2.40 1uj8A1 PRO 57 HG2 0.18 0.07 0.09 -0.04 2.03 2.34 1uj8A1 PRO 57 HG3 0.27 0.11 0.07 -0.04 2.03 2.44 1uj8A1 PRO 57 HD2 0.20 0.06 0.24 -0.04 3.68 4.13 1uj8A1 PRO 57 HD3 0.30 0.39 0.32 -0.04 3.65 4.61 1uj8A1 GLN 58 H 0.22 0.10 -0.28 -0.55 8.47 7.96 1uj8A1 GLN 58 HA 0.08 0.10 0.42 -0.75 4.36 4.20 1uj8A1 GLN 58 HB2 0.08 0.00 0.07 -0.04 2.15 2.27 1uj8A1 GLN 58 HB3 0.09 -0.03 -0.00 -0.04 2.02 2.04 1uj8A1 GLN 58 HG2 0.01 0.02 0.11 -0.04 2.40 2.49 1uj8A1 GLN 58 HG3 0.03 -0.00 0.01 -0.04 2.39 2.39 1uj8A1 GLN 58 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1uj8A1 GLN 58 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1uj8A1 ALA 59 H 0.27 0.42 -0.40 -0.55 8.40 8.15 1uj8A1 ALA 59 HA -0.03 0.15 0.49 -0.75 4.34 4.20 1uj8A1 ALA 59 HB3 0.22 -0.01 0.13 -0.04 1.41 1.71 1uj8A1 SER 60 H -0.40 0.27 -0.36 -0.55 8.46 7.43 1uj8A1 SER 60 HA -0.98 0.04 0.64 -0.75 4.49 3.44 1uj8A1 SER 60 HB2 -1.13 -0.09 0.09 -0.04 3.95 2.78 1uj8A1 SER 60 HB3 -2.86 0.02 0.04 -0.04 3.93 1.09 1uj8A1 ASN 61 H -0.42 0.20 0.27 -0.55 8.53 8.03 1uj8A1 ASN 61 HA -0.21 0.21 0.50 -0.75 4.76 4.52 1uj8A1 ASN 61 HB2 -0.12 -0.05 0.18 -0.04 2.88 2.86 1uj8A1 ASN 61 HB3 -0.14 0.26 -0.04 -0.04 2.79 2.83 1uj8A1 ASN 61 HD21 -0.07 0.01 -0.02 -0.04 7.03 6.91 1uj8A1 ASN 61 HD22 -0.10 0.17 -0.09 -0.04 7.74 7.68 1uj8A1 GLU 62 H -0.12 0.26 0.16 -0.55 8.60 8.35 1uj8A1 GLU 62 HA -0.38 0.08 0.44 -0.75 4.29 3.67 1uj8A1 GLU 62 HB2 -0.02 0.02 0.14 -0.04 2.09 2.20 1uj8A1 GLU 62 HB3 0.08 0.07 0.04 -0.04 1.99 2.13 1uj8A1 GLU 62 HG2 0.14 -0.00 0.05 -0.04 2.34 2.48 1uj8A1 GLU 62 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.35 1uj8A1 LYS 63 H -0.09 0.11 -0.15 -0.55 8.42 7.74 1uj8A1 LYS 63 HA -0.02 0.14 0.46 -0.75 4.32 4.15 1uj8A1 LYS 63 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.81 1uj8A1 LYS 63 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 1uj8A1 LYS 63 HG2 -0.00 0.06 0.03 -0.04 1.46 1.50 1uj8A1 LYS 63 HG3 -0.03 -0.08 0.05 -0.04 1.46 1.36 1uj8A1 LYS 63 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 1uj8A1 LYS 63 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1uj8A1 LYS 63 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1uj8A1 LYS 63 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.90 1uj8A1 ILE 64 H -0.13 0.05 -0.21 -0.55 8.25 7.41 1uj8A1 ILE 64 HA -0.01 0.11 0.43 -0.75 4.18 3.96 1uj8A1 ILE 64 HB -0.25 -0.11 0.24 -0.04 1.89 1.72 1uj8A1 ILE 64 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 1uj8A1 ILE 64 HG13 -0.06 -0.08 0.01 -0.04 1.21 1.05 1uj8A1 ILE 64 HG23 0.00 0.06 -0.13 -0.04 0.93 0.82 1uj8A1 ILE 64 HD13 -0.11 -0.00 0.02 -0.04 0.88 0.74 1uj8A1 LEU 65 H -0.32 0.42 -0.05 -0.55 8.37 7.88 1uj8A1 LEU 65 HA -0.09 0.08 0.44 -0.75 4.35 4.02 1uj8A1 LEU 65 HB2 -1.24 0.02 0.09 -0.04 1.64 0.48 1uj8A1 LEU 65 HB3 -0.90 -0.01 0.01 -0.04 1.64 0.69 1uj8A1 LEU 65 HG -0.46 0.05 0.01 -0.04 1.64 1.20 1uj8A1 LEU 65 HD13 -0.38 -0.01 -0.08 -0.04 0.93 0.43 1uj8A1 LEU 65 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.72 1uj8A1 GLU 66 H -0.16 0.55 -0.16 -0.55 8.60 8.28 1uj8A1 GLU 66 HA 0.30 0.03 0.45 -0.75 4.29 4.33 1uj8A1 GLU 66 HB2 0.21 0.05 0.16 -0.04 2.09 2.47 1uj8A1 GLU 66 HB3 0.06 0.06 0.15 -0.04 1.99 2.22 1uj8A1 GLU 66 HG2 0.10 -0.01 0.00 -0.04 2.34 2.39 1uj8A1 GLU 66 HG3 0.10 0.00 -0.08 -0.04 2.34 2.32 1uj8A1 ALA 67 H 0.02 0.43 -0.23 -0.55 8.40 8.07 1uj8A1 ALA 67 HA 0.05 0.05 0.41 -0.75 4.34 4.09 1uj8A1 ALA 67 HB3 0.04 0.04 0.13 -0.04 1.41 1.59 1uj8A1 ILE 68 H 0.09 0.38 -0.18 -0.55 8.25 7.98 1uj8A1 ILE 68 HA 0.11 0.06 0.47 -0.75 4.18 4.07 1uj8A1 ILE 68 HB 0.16 0.08 0.13 -0.04 1.89 2.22 1uj8A1 ILE 68 HG12 0.14 -0.04 0.03 -0.04 1.49 1.58 1uj8A1 ILE 68 HG13 0.14 0.11 0.09 -0.04 1.21 1.51 1uj8A1 ILE 68 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.88 1uj8A1 ILE 68 HD13 0.32 -0.00 -0.08 -0.04 0.88 1.08 1uj8A1 LEU 69 H 0.20 0.57 -0.11 -0.55 8.37 8.48 1uj8A1 LEU 69 HA 0.39 0.02 0.41 -0.75 4.35 4.42 1uj8A1 LEU 69 HB2 0.38 -0.01 0.09 -0.04 1.64 2.05 1uj8A1 LEU 69 HB3 0.25 0.08 0.16 -0.04 1.64 2.09 1uj8A1 LEU 69 HG 0.09 -0.03 -0.22 -0.04 1.64 1.44 1uj8A1 LEU 69 HD13 0.10 0.03 -0.01 -0.04 0.93 1.00 1uj8A1 LEU 69 HD23 0.08 -0.00 -0.02 -0.04 0.89 0.90 1uj8A1 LEU 70 H 0.13 0.57 -0.21 -0.55 8.37 8.31 1uj8A1 LEU 70 HA 0.07 0.01 0.44 -0.75 4.35 4.11 1uj8A1 LEU 70 HB2 0.06 0.13 0.14 -0.04 1.64 1.93 1uj8A1 LEU 70 HB3 0.04 -0.03 0.04 -0.04 1.64 1.64 1uj8A1 LEU 70 HG 0.08 0.19 0.08 -0.04 1.64 1.96 1uj8A1 LEU 70 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1uj8A1 LEU 70 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1uj8A1 VAL 71 H 0.11 0.37 -0.27 -0.55 8.24 7.90 1uj8A1 VAL 71 HA 0.03 0.07 0.49 -0.75 4.13 3.96 1uj8A1 VAL 71 HB 0.08 0.11 0.18 -0.04 2.12 2.45 1uj8A1 VAL 71 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1uj8A1 VAL 71 HG23 -0.02 0.04 -0.11 -0.04 0.95 0.82 1uj8A1 TRP 72 H 0.32 0.53 -0.07 -0.55 7.97 8.20 1uj8A1 TRP 72 HA 0.02 0.08 0.37 -0.75 4.62 4.34 1uj8A1 TRP 72 HB2 0.11 0.02 0.16 -0.04 3.23 3.48 1uj8A1 TRP 72 HB3 0.10 0.08 0.15 -0.04 3.23 3.52 1uj8A1 TRP 72 HD1 0.07 -0.05 0.07 -0.04 7.22 7.27 1uj8A1 TRP 72 HE1 0.33 0.17 -0.08 -0.04 10.20 10.59 1uj8A1 TRP 72 HE3 0.23 -0.03 -0.05 -0.04 7.59 7.70 1uj8A1 TRP 72 HZ2 0.28 0.15 -0.05 -0.04 7.44 7.78 1uj8A1 TRP 72 HZ3 0.51 -0.09 -0.07 -0.04 7.13 7.44 1uj8A1 TRP 72 HH2 0.44 -0.05 -0.09 -0.04 7.19 7.45 1uj8A1 LEU 73 H 0.16 0.55 -0.19 -0.55 8.37 8.34 1uj8A1 LEU 73 HA -0.06 -0.03 0.38 -0.75 4.35 3.88 1uj8A1 LEU 73 HB2 0.03 0.14 0.15 -0.04 1.64 1.92 1uj8A1 LEU 73 HB3 0.01 0.06 -0.03 -0.04 1.64 1.64 1uj8A1 LEU 73 HG -0.08 -0.09 -0.02 -0.04 1.64 1.41 1uj8A1 LEU 73 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.84 1uj8A1 LEU 73 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.83 1uj8A1 ASP 74 H 0.04 0.39 -0.33 -0.55 8.40 7.95 1uj8A1 ASP 74 HA -0.01 -0.01 0.41 -0.75 4.63 4.26 1uj8A1 ASP 74 HB2 0.00 -0.01 0.14 -0.04 2.71 2.79 1uj8A1 ASP 74 HB3 0.00 0.13 0.21 -0.04 2.70 3.00 1uj8A1 GLU 75 H -0.02 0.57 -0.08 -0.55 8.60 8.52 1uj8A1 GLU 75 HA -0.17 -0.02 0.42 -0.75 4.29 3.76 1uj8A1 GLU 75 HB2 -0.18 0.10 0.09 -0.04 2.09 2.05 1uj8A1 GLU 75 HB3 -0.57 -0.04 0.02 -0.04 1.99 1.35 1uj8A1 GLU 75 HG2 -0.01 0.17 -0.01 -0.04 2.34 2.45 1uj8A1 GLU 75 HG3 0.02 -0.09 -0.18 -0.04 2.34 2.04 1uj8A1 ALA 76 H -0.14 0.38 -0.45 -0.55 8.40 7.65 1uj8A1 ALA 76 HA -0.27 0.10 0.35 -0.75 4.34 3.77 1uj8A1 ALA 76 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48