============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 7 1.040 33.097 14.990 -9.013 -99.200 -91.000 TRP6 7 1.020 32.958 13.886 -6.922 -99.200 -91.000 HIS 12 0.900 38.404 26.655 -3.195 -99.200 -91.000 TRP 14 1.040 39.065 16.684 1.938 -99.200 -91.000 TRP6 14 1.020 37.330 16.177 3.464 -99.200 -91.000 HIS 24 0.900 39.258 21.315 9.327 -99.200 -91.000 TRP 29 1.040 35.319 10.822 13.728 -99.200 -91.000 TRP6 29 1.020 33.919 8.915 13.544 -99.200 -91.000 PHE 33 1.000 31.997 9.435 18.763 -99.200 -91.000 HIS 36 0.900 22.499 11.881 14.958 -99.200 -91.000 PHE 43 1.000 33.744 4.663 16.584 -99.200 -91.000 PHE 46 1.000 38.300 5.955 19.789 -99.200 -91.000 HIS 48 0.900 37.130 5.224 27.055 -99.200 -91.000 HIS 64 0.900 37.960 6.437 14.140 -99.200 -91.000 HIS 81 0.900 35.961 7.629 -12.779 -99.200 -91.000 HIS 82 0.900 33.303 6.387 -5.064 -99.200 -91.000 HIS 93 0.900 33.904 1.294 8.010 -99.200 -91.000 HIS 97 0.900 35.212 -1.459 11.815 -99.200 -91.000 TYR 103 0.840 24.526 4.048 14.019 -99.200 -91.000 PHE 106 1.000 21.971 9.137 12.712 -99.200 -91.000 HIS 113 0.900 26.694 21.850 12.988 -99.200 -91.000 HIS 116 0.900 26.405 26.544 7.864 -99.200 -91.000 HIS 119 0.900 37.087 25.545 6.361 -99.200 -91.000 PHE 123 1.000 29.971 22.912 3.122 -99.200 -91.000 PHE 138 1.000 31.370 7.017 1.906 -99.200 -91.000 TYR 146 0.840 27.465 -1.213 4.435 -99.200 -91.000 TYR 151 0.840 25.660 -4.219 7.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1do3A1 VAL 1 HA 0.03 -0.09 0.21 -0.75 4.13 3.53 1do3A1 VAL 1 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 1do3A1 VAL 1 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1do3A1 VAL 1 HG23 0.00 -0.00 0.03 -0.04 0.95 0.94 1do3A1 LEU 2 H 0.01 0.08 0.06 -0.55 8.37 7.97 1do3A1 LEU 2 HA -0.21 0.08 0.60 -0.75 4.35 4.07 1do3A1 LEU 2 HB2 -0.98 0.02 0.05 -0.04 1.64 0.69 1do3A1 LEU 2 HB3 -1.01 -0.02 0.02 -0.04 1.64 0.59 1do3A1 LEU 2 HG -0.46 -0.00 -0.03 -0.04 1.64 1.11 1do3A1 LEU 2 HD13 -0.31 0.01 -0.19 -0.04 0.93 0.41 1do3A1 LEU 2 HD23 -1.52 -0.01 -0.09 -0.04 0.89 -0.77 1do3A1 SER 3 H -0.15 0.04 0.20 -0.55 8.46 8.00 1do3A1 SER 3 HA 0.05 0.24 0.61 -0.75 4.49 4.63 1do3A1 SER 3 HB2 0.01 -0.02 0.18 -0.04 3.95 4.08 1do3A1 SER 3 HB3 -0.03 0.17 0.14 -0.04 3.93 4.17 1do3A1 GLU 4 H 0.10 0.22 0.18 -0.55 8.60 8.55 1do3A1 GLU 4 HA 0.31 0.16 0.43 -0.75 4.29 4.45 1do3A1 GLU 4 HB2 0.11 0.10 0.14 -0.04 2.09 2.40 1do3A1 GLU 4 HB3 0.08 -0.04 0.15 -0.04 1.99 2.13 1do3A1 GLU 4 HG2 0.06 0.04 -0.01 -0.04 2.34 2.40 1do3A1 GLU 4 HG3 0.08 -0.03 -0.22 -0.04 2.34 2.13 1do3A1 GLY 5 H 0.04 0.09 -0.11 -0.55 8.43 7.90 1do3A1 GLY 5 HA2 0.04 0.12 0.37 -0.51 4.01 4.03 1do3A1 GLY 5 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 1do3A1 GLU 6 H -0.05 0.06 -0.30 -0.55 8.60 7.76 1do3A1 GLU 6 HA -0.08 0.06 0.46 -0.75 4.29 3.98 1do3A1 GLU 6 HB2 -0.32 0.07 0.16 -0.04 2.09 1.96 1do3A1 GLU 6 HB3 -0.30 0.06 0.08 -0.04 1.99 1.78 1do3A1 GLU 6 HG2 -0.12 0.05 0.04 -0.04 2.34 2.27 1do3A1 GLU 6 HG3 -0.09 -0.09 0.04 -0.04 2.34 2.16 1do3A1 TRP 7 H 0.01 0.50 -0.16 -0.55 7.97 7.78 1do3A1 TRP 7 HA 0.01 0.02 0.37 -0.75 4.62 4.27 1do3A1 TRP 7 HB2 0.01 0.08 0.17 -0.04 3.23 3.45 1do3A1 TRP 7 HB3 0.01 0.02 0.02 -0.04 3.23 3.23 1do3A1 TRP 7 HD1 0.00 -0.03 -0.28 -0.04 7.22 6.88 1do3A1 TRP 7 HE1 -0.03 0.10 -0.08 -0.04 10.20 10.15 1do3A1 TRP 7 HE3 -0.01 -0.05 0.08 -0.04 7.59 7.57 1do3A1 TRP 7 HZ2 -0.03 0.03 -0.23 -0.04 7.44 7.17 1do3A1 TRP 7 HZ3 -0.04 -0.02 0.06 -0.04 7.13 7.09 1do3A1 TRP 7 HH2 0.03 0.02 -0.01 -0.04 7.19 7.19 1do3A1 GLN 8 H 0.17 0.49 -0.25 -0.55 8.47 8.33 1do3A1 GLN 8 HA 0.15 0.04 0.44 -0.75 4.36 4.23 1do3A1 GLN 8 HB2 0.07 0.08 0.15 -0.04 2.15 2.41 1do3A1 GLN 8 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 1do3A1 GLN 8 HG2 0.11 0.17 0.03 -0.04 2.40 2.67 1do3A1 GLN 8 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.34 1do3A1 GLN 8 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 1do3A1 GLN 8 HE22 0.08 -0.00 -0.03 -0.04 7.69 7.70 1do3A1 LEU 9 H 0.08 0.40 -0.19 -0.55 8.37 8.11 1do3A1 LEU 9 HA 0.14 0.03 0.46 -0.75 4.35 4.23 1do3A1 LEU 9 HB2 0.02 0.15 0.20 -0.04 1.64 1.96 1do3A1 LEU 9 HB3 0.05 -0.08 0.07 -0.04 1.64 1.64 1do3A1 LEU 9 HG 0.03 0.20 0.06 -0.04 1.64 1.88 1do3A1 LEU 9 HD13 -0.02 -0.05 -0.20 -0.04 0.93 0.61 1do3A1 LEU 9 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 1do3A1 VAL 10 H 0.13 0.45 -0.20 -0.55 8.24 8.07 1do3A1 VAL 10 HA 0.19 0.03 0.42 -0.75 4.13 4.02 1do3A1 VAL 10 HB 0.30 0.16 0.18 -0.04 2.12 2.72 1do3A1 VAL 10 HG13 0.17 -0.02 -0.12 -0.04 0.97 0.97 1do3A1 VAL 10 HG23 -0.04 0.02 -0.15 -0.04 0.95 0.74 1do3A1 LEU 11 H 0.23 0.68 0.01 -0.55 8.37 8.74 1do3A1 LEU 11 HA 0.23 0.00 0.41 -0.75 4.35 4.25 1do3A1 LEU 11 HB2 0.16 0.05 0.10 -0.04 1.64 1.91 1do3A1 LEU 11 HB3 0.14 -0.04 0.05 -0.04 1.64 1.74 1do3A1 LEU 11 HG 0.23 0.19 0.07 -0.04 1.64 2.09 1do3A1 LEU 11 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1do3A1 LEU 11 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 1do3A1 HIS 12 H 0.25 0.47 -0.34 -0.55 8.41 8.25 1do3A1 HIS 12 HA 0.06 0.03 0.44 -0.75 4.63 4.41 1do3A1 HIS 12 HB2 0.07 0.12 0.15 -0.04 3.26 3.56 1do3A1 HIS 12 HB3 0.07 0.07 0.16 -0.04 3.20 3.46 1do3A1 HIS 12 HD2 0.04 -0.02 0.02 -0.04 6.97 6.96 1do3A1 HIS 12 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 1do3A1 VAL 13 H 0.16 0.44 -0.10 -0.55 8.24 8.19 1do3A1 VAL 13 HA -0.20 0.07 0.60 -0.75 4.13 3.84 1do3A1 VAL 13 HB 0.18 0.24 0.16 -0.04 2.12 2.66 1do3A1 VAL 13 HG13 0.28 0.03 0.05 -0.04 0.97 1.28 1do3A1 VAL 13 HG23 -0.10 -0.04 -0.04 -0.04 0.95 0.72 1do3A1 TRP 14 H 0.28 0.47 -0.17 -0.55 7.97 8.01 1do3A1 TRP 14 HA -0.12 -0.02 0.36 -0.75 4.62 4.10 1do3A1 TRP 14 HB2 0.01 0.16 0.11 -0.04 3.23 3.47 1do3A1 TRP 14 HB3 -0.00 0.08 0.03 -0.04 3.23 3.30 1do3A1 TRP 14 HD1 -0.03 0.04 -0.08 -0.04 7.22 7.11 1do3A1 TRP 14 HE1 -0.04 0.01 0.01 -0.04 10.20 10.14 1do3A1 TRP 14 HE3 -0.04 0.04 -0.04 -0.04 7.59 7.50 1do3A1 TRP 14 HZ2 -0.04 0.14 0.05 -0.04 7.44 7.55 1do3A1 TRP 14 HZ3 -0.06 0.00 -0.05 -0.04 7.13 6.98 1do3A1 TRP 14 HH2 -0.06 -0.02 -0.03 -0.04 7.19 7.04 1do3A1 ALA 15 H 0.08 0.43 -0.42 -0.55 8.40 7.95 1do3A1 ALA 15 HA -0.01 0.00 0.37 -0.75 4.34 3.96 1do3A1 ALA 15 HB3 0.06 0.06 0.08 -0.04 1.41 1.57 1do3A1 LYS 16 H -0.27 0.36 -0.44 -0.55 8.42 7.51 1do3A1 LYS 16 HA -0.19 0.06 0.46 -0.75 4.32 3.89 1do3A1 LYS 16 HB2 -0.90 0.15 0.10 -0.04 1.87 1.19 1do3A1 LYS 16 HB3 -0.51 -0.05 0.00 -0.04 1.79 1.19 1do3A1 LYS 16 HG2 -0.34 0.18 0.12 -0.04 1.46 1.38 1do3A1 LYS 16 HG3 -0.33 -0.06 0.01 -0.04 1.46 1.04 1do3A1 LYS 16 HD2 -0.09 -0.03 -0.02 -0.04 1.69 1.51 1do3A1 LYS 16 HD3 -0.13 -0.01 -0.13 -0.04 1.68 1.36 1do3A1 LYS 16 HE2 -0.20 0.14 -0.01 -0.04 2.99 2.87 1do3A1 LYS 16 HE3 -0.15 -0.03 -0.04 -0.04 2.99 2.74 1do3A1 VAL 17 H -0.60 0.38 -0.09 -0.55 8.24 7.37 1do3A1 VAL 17 HA -1.50 0.02 0.35 -0.75 4.13 2.24 1do3A1 VAL 17 HB -1.50 0.20 0.16 -0.04 2.12 0.94 1do3A1 VAL 17 HG13 -1.18 -0.03 -0.12 -0.04 0.97 -0.41 1do3A1 VAL 17 HG23 -0.80 0.04 -0.00 -0.04 0.95 0.14 1do3A1 GLU 18 H -0.47 0.54 -0.36 -0.55 8.60 7.76 1do3A1 GLU 18 HA -0.24 -0.08 0.28 -0.75 4.29 3.50 1do3A1 GLU 18 HB2 -0.12 0.18 0.04 -0.04 2.09 2.15 1do3A1 GLU 18 HB3 -0.07 -0.06 0.08 -0.04 1.99 1.91 1do3A1 GLU 18 HG2 -0.09 -0.10 -0.02 -0.04 2.34 2.09 1do3A1 GLU 18 HG3 -0.37 0.24 0.02 -0.04 2.34 2.19 1do3A1 ALA 19 H -0.18 0.48 -0.68 -0.55 8.40 7.48 1do3A1 ALA 19 HA -0.04 0.04 0.52 -0.75 4.34 4.11 1do3A1 ALA 19 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1do3A1 ASP 20 H -0.07 0.51 -0.29 -0.55 8.40 7.99 1do3A1 ASP 20 HA 0.01 0.07 0.58 -0.75 4.63 4.54 1do3A1 ASP 20 HB2 0.03 0.16 -0.14 -0.04 2.71 2.72 1do3A1 ASP 20 HB3 0.13 0.05 0.05 -0.04 2.70 2.89 1do3A1 VAL 21 H -0.04 0.25 0.01 -0.55 8.24 7.91 1do3A1 VAL 21 HA -0.13 0.15 0.35 -0.75 4.13 3.75 1do3A1 VAL 21 HB -0.09 0.08 0.04 -0.04 2.12 2.12 1do3A1 VAL 21 HG13 0.01 0.01 0.00 -0.04 0.97 0.95 1do3A1 VAL 21 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 1do3A1 ALA 22 H 0.02 0.12 -0.18 -0.55 8.40 7.81 1do3A1 ALA 22 HA 0.03 0.09 0.33 -0.75 4.34 4.03 1do3A1 ALA 22 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1do3A1 GLY 23 H 0.03 0.14 -0.19 -0.55 8.43 7.86 1do3A1 GLY 23 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 1do3A1 GLY 23 HA3 -0.05 0.09 0.28 -0.51 4.01 3.83 1do3A1 HIS 24 H 0.16 0.50 -0.12 -0.55 8.41 8.39 1do3A1 HIS 24 HA -0.07 0.03 0.45 -0.75 4.63 4.29 1do3A1 HIS 24 HB2 -0.14 0.11 0.13 -0.04 3.26 3.31 1do3A1 HIS 24 HB3 -0.15 -0.05 -0.01 -0.04 3.20 2.94 1do3A1 HIS 24 HD2 -0.09 -0.03 -0.06 -0.04 6.97 6.74 1do3A1 HIS 24 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1do3A1 GLY 25 H 0.08 0.59 -0.18 -0.55 8.43 8.37 1do3A1 GLY 25 HA2 0.14 -0.01 0.39 -0.51 4.01 4.02 1do3A1 GLY 25 HA3 0.13 0.05 0.25 -0.51 4.01 3.93 1do3A1 GLN 26 H 0.04 0.50 -0.17 -0.55 8.47 8.29 1do3A1 GLN 26 HA 0.05 0.01 0.38 -0.75 4.36 4.05 1do3A1 GLN 26 HB2 -0.02 0.12 0.18 -0.04 2.15 2.39 1do3A1 GLN 26 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1do3A1 GLN 26 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1do3A1 GLN 26 HG3 0.00 0.16 0.09 -0.04 2.39 2.61 1do3A1 GLN 26 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1do3A1 GLN 26 HE22 -0.02 0.06 0.04 -0.04 7.69 7.73 1do3A1 ASP 27 H -0.03 0.53 -0.09 -0.55 8.40 8.26 1do3A1 ASP 27 HA -0.04 -0.02 0.33 -0.75 4.63 4.15 1do3A1 ASP 27 HB2 -0.08 0.13 0.17 -0.04 2.71 2.88 1do3A1 ASP 27 HB3 -0.06 -0.04 -0.01 -0.04 2.70 2.54 1do3A1 ILE 28 H -0.03 0.60 -0.20 -0.55 8.25 8.07 1do3A1 ILE 28 HA -0.12 0.04 0.45 -0.75 4.18 3.80 1do3A1 ILE 28 HB -0.12 0.09 0.14 -0.04 1.89 1.96 1do3A1 ILE 28 HG12 -0.06 -0.00 -0.08 -0.04 1.49 1.31 1do3A1 ILE 28 HG13 -0.04 0.11 0.05 -0.04 1.21 1.29 1do3A1 ILE 28 HG23 -0.42 -0.03 -0.19 -0.04 0.93 0.25 1do3A1 ILE 28 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1do3A1 TRP 29 H 0.03 0.70 0.01 -0.55 7.97 8.16 1do3A1 TRP 29 HA -0.42 0.00 0.42 -0.75 4.62 3.87 1do3A1 TRP 29 HB2 -0.23 0.14 0.12 -0.04 3.23 3.22 1do3A1 TRP 29 HB3 -0.60 -0.05 -0.00 -0.04 3.23 2.55 1do3A1 TRP 29 HD1 -0.11 0.17 0.09 -0.04 7.22 7.33 1do3A1 TRP 29 HE1 -0.11 -0.03 -0.01 -0.04 10.20 10.01 1do3A1 TRP 29 HE3 -1.00 -0.02 -0.02 -0.04 7.59 6.50 1do3A1 TRP 29 HZ2 0.14 -0.01 -0.06 -0.04 7.44 7.46 1do3A1 TRP 29 HZ3 0.55 0.04 -0.09 -0.04 7.13 7.59 1do3A1 TRP 29 HH2 0.55 0.02 -0.07 -0.04 7.19 7.65 1do3A1 ILE 30 H -0.02 0.63 -0.23 -0.55 8.25 8.08 1do3A1 ILE 30 HA 0.06 0.01 0.38 -0.75 4.18 3.87 1do3A1 ILE 30 HB -0.02 0.14 0.09 -0.04 1.89 2.07 1do3A1 ILE 30 HG12 0.05 -0.10 -0.04 -0.04 1.49 1.36 1do3A1 ILE 30 HG13 0.02 0.15 -0.00 -0.04 1.21 1.34 1do3A1 ILE 30 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.74 1do3A1 ILE 30 HD13 -0.00 -0.03 -0.13 -0.04 0.88 0.68 1do3A1 ARG 31 H -0.09 0.55 -0.16 -0.55 8.46 8.21 1do3A1 ARG 31 HA -0.09 -0.01 0.36 -0.75 4.34 3.84 1do3A1 ARG 31 HB2 -0.07 0.06 0.15 -0.04 1.90 2.00 1do3A1 ARG 31 HB3 -0.12 0.14 0.23 -0.04 1.80 2.01 1do3A1 ARG 31 HG2 -0.11 0.01 0.05 -0.04 1.67 1.58 1do3A1 ARG 31 HG3 -0.15 -0.04 -0.17 -0.04 1.67 1.27 1do3A1 ARG 31 HD2 -0.20 -0.04 0.08 -0.04 3.22 3.02 1do3A1 ARG 31 HD3 -0.24 0.01 0.01 -0.04 3.22 2.95 1do3A1 LEU 32 H -0.22 0.51 -0.25 -0.55 8.37 7.86 1do3A1 LEU 32 HA -0.04 0.02 0.38 -0.75 4.35 3.96 1do3A1 LEU 32 HB2 -0.33 -0.00 0.05 -0.04 1.64 1.32 1do3A1 LEU 32 HB3 -0.46 0.12 0.12 -0.04 1.64 1.38 1do3A1 LEU 32 HG 0.08 0.03 -0.35 -0.04 1.64 1.36 1do3A1 LEU 32 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.77 1do3A1 LEU 32 HD23 -0.27 -0.01 -0.07 -0.04 0.89 0.50 1do3A1 PHE 33 H -0.15 0.61 -0.10 -0.55 8.34 8.15 1do3A1 PHE 33 HA 0.06 0.02 0.25 -0.75 4.62 4.19 1do3A1 PHE 33 HB2 0.02 0.06 0.07 -0.04 3.15 3.25 1do3A1 PHE 33 HB3 0.02 -0.01 -0.02 -0.04 3.06 3.00 1do3A1 PHE 33 HD2 0.08 -0.05 -0.14 -0.04 7.28 7.13 1do3A1 PHE 33 HE2 0.09 -0.02 -0.17 -0.04 7.38 7.24 1do3A1 PHE 33 HZ -0.88 -0.05 -0.07 -0.04 7.32 6.29 1do3A1 LYS 34 H 0.04 0.38 -0.47 -0.55 8.42 7.82 1do3A1 LYS 34 HA 0.01 0.09 0.62 -0.75 4.32 4.29 1do3A1 LYS 34 HB2 -0.05 0.09 0.08 -0.04 1.87 1.95 1do3A1 LYS 34 HB3 -0.05 -0.06 -0.03 -0.04 1.79 1.61 1do3A1 LYS 34 HG2 0.04 0.12 -0.04 -0.04 1.46 1.55 1do3A1 LYS 34 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 1do3A1 LYS 34 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1do3A1 LYS 34 HD3 0.02 0.09 -0.12 -0.04 1.68 1.63 1do3A1 LYS 34 HE2 0.03 -0.01 -0.16 -0.04 2.99 2.80 1do3A1 LYS 34 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.87 1do3A1 SER 35 H -0.12 0.53 -0.02 -0.55 8.46 8.30 1do3A1 SER 35 HA -0.29 0.04 0.58 -0.75 4.49 4.07 1do3A1 SER 35 HB2 -0.28 0.06 0.13 -0.04 3.95 3.83 1do3A1 SER 35 HB3 -0.66 -0.08 0.03 -0.04 3.93 3.18 1do3A1 HIS 36 H -0.10 0.59 -0.24 -0.55 8.41 8.12 1do3A1 HIS 36 HA -0.20 0.14 0.74 -0.75 4.63 4.56 1do3A1 HIS 36 HB2 -0.25 0.02 0.17 -0.04 3.26 3.17 1do3A1 HIS 36 HB3 -0.47 -0.10 0.10 -0.04 3.20 2.68 1do3A1 HIS 36 HD2 -0.26 0.03 -0.05 -0.04 6.97 6.64 1do3A1 HIS 36 HE1 -0.43 -0.02 -0.03 -0.04 7.75 7.22 1do3A1 PRO 37 HA 0.07 0.24 0.46 -0.51 4.44 4.70 1do3A1 PRO 37 HB2 0.02 -0.05 0.03 -0.04 2.28 2.23 1do3A1 PRO 37 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1do3A1 PRO 37 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.00 1do3A1 PRO 37 HG3 -0.01 0.20 0.08 -0.04 2.03 2.26 1do3A1 PRO 37 HD2 -0.04 0.03 0.05 -0.04 3.68 3.68 1do3A1 PRO 37 HD3 -0.10 0.25 -0.56 -0.04 3.65 3.20 1do3A1 GLU 38 H 0.05 0.11 -0.36 -0.55 8.60 7.86 1do3A1 GLU 38 HA 0.09 0.08 0.38 -0.75 4.29 4.09 1do3A1 GLU 38 HB2 0.20 0.02 0.04 -0.04 2.09 2.32 1do3A1 GLU 38 HB3 0.12 0.01 0.06 -0.04 1.99 2.14 1do3A1 GLU 38 HG2 -0.07 0.03 -0.12 -0.04 2.34 2.14 1do3A1 GLU 38 HG3 0.29 -0.00 -0.07 -0.04 2.34 2.51 1do3A1 THR 39 H 0.03 0.53 -0.21 -0.55 8.28 8.08 1do3A1 THR 39 HA -0.06 0.05 0.37 -0.75 4.39 4.00 1do3A1 THR 39 HB 0.34 -0.05 0.00 -0.04 4.32 4.57 1do3A1 THR 39 HG23 -0.39 -0.02 0.03 -0.04 1.22 0.80 1do3A1 LEU 40 H 0.15 0.43 -0.30 -0.55 8.37 8.10 1do3A1 LEU 40 HA -0.08 -0.02 0.36 -0.75 4.35 3.86 1do3A1 LEU 40 HB2 -0.44 -0.04 0.11 -0.04 1.64 1.23 1do3A1 LEU 40 HB3 -0.10 0.23 0.13 -0.04 1.64 1.86 1do3A1 LEU 40 HG -0.20 -0.03 -0.12 -0.04 1.64 1.25 1do3A1 LEU 40 HD13 -1.09 0.00 -0.08 -0.04 0.93 -0.27 1do3A1 LEU 40 HD23 -0.25 0.03 -0.02 -0.04 0.89 0.61 1do3A1 GLU 41 H 0.12 0.35 -0.32 -0.55 8.60 8.20 1do3A1 GLU 41 HA 0.07 0.05 0.34 -0.75 4.29 3.99 1do3A1 GLU 41 HB2 0.13 0.19 0.10 -0.04 2.09 2.47 1do3A1 GLU 41 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 1do3A1 GLU 41 HG2 0.07 0.05 0.08 -0.04 2.34 2.50 1do3A1 GLU 41 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 1do3A1 LYS 42 H 0.21 0.35 -0.52 -0.55 8.42 7.90 1do3A1 LYS 42 HA 0.02 0.12 0.51 -0.75 4.32 4.22 1do3A1 LYS 42 HB2 0.04 0.15 0.08 -0.04 1.87 2.10 1do3A1 LYS 42 HB3 -0.14 -0.02 0.08 -0.04 1.79 1.66 1do3A1 LYS 42 HG2 0.33 -0.04 0.01 -0.04 1.46 1.72 1do3A1 LYS 42 HG3 0.40 -0.09 0.04 -0.04 1.46 1.77 1do3A1 LYS 42 HD2 0.05 0.25 0.07 -0.04 1.69 2.01 1do3A1 LYS 42 HD3 0.07 -0.04 0.05 -0.04 1.68 1.72 1do3A1 LYS 42 HE2 0.16 -0.11 0.02 -0.04 2.99 3.02 1do3A1 LYS 42 HE3 0.04 -0.08 0.12 -0.04 2.99 3.03 1do3A1 PHE 43 H 0.25 0.52 -0.36 -0.55 8.34 8.19 1do3A1 PHE 43 HA -0.06 0.15 0.91 -0.75 4.62 4.86 1do3A1 PHE 43 HB2 0.04 0.18 0.18 -0.04 3.15 3.51 1do3A1 PHE 43 HB3 -0.06 -0.24 0.06 -0.04 3.06 2.77 1do3A1 PHE 43 HD2 0.01 0.04 0.01 -0.04 7.28 7.29 1do3A1 PHE 43 HE2 0.07 0.01 -0.08 -0.04 7.38 7.33 1do3A1 PHE 43 HZ 0.28 -0.02 -0.08 -0.04 7.32 7.46 1do3A1 ASP 44 H -0.04 0.30 0.10 -0.55 8.40 8.22 1do3A1 ASP 44 HA 0.00 0.14 0.39 -0.75 4.63 4.41 1do3A1 ASP 44 HB2 -0.06 -0.03 0.09 -0.04 2.71 2.66 1do3A1 ASP 44 HB3 -0.04 0.01 0.08 -0.04 2.70 2.70 1do3A1 ARG 45 H -0.18 0.04 -0.29 -0.55 8.46 7.48 1do3A1 ARG 45 HA -0.21 0.15 0.46 -0.75 4.34 4.00 1do3A1 ARG 45 HB2 -0.36 0.00 0.05 -0.04 1.90 1.55 1do3A1 ARG 45 HB3 -1.19 0.00 -0.04 -0.04 1.80 0.53 1do3A1 ARG 45 HG2 -0.54 -0.05 -0.02 -0.04 1.67 1.02 1do3A1 ARG 45 HG3 -0.25 0.04 0.06 -0.04 1.67 1.48 1do3A1 ARG 45 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.02 1do3A1 ARG 45 HD3 -0.18 0.03 -0.01 -0.04 3.22 3.02 1do3A1 PHE 46 H -0.06 0.22 -0.27 -0.55 8.34 7.68 1do3A1 PHE 46 HA 0.04 0.18 1.00 -0.75 4.62 5.09 1do3A1 PHE 46 HB2 -0.28 0.11 0.01 -0.04 3.15 2.95 1do3A1 PHE 46 HB3 -0.25 -0.02 0.11 -0.04 3.06 2.86 1do3A1 PHE 46 HD2 -0.40 0.07 -0.07 -0.04 7.28 6.85 1do3A1 PHE 46 HE2 -0.38 -0.05 -0.14 -0.04 7.38 6.77 1do3A1 PHE 46 HZ -0.11 0.08 -0.29 -0.04 7.32 6.95 1do3A1 LYS 47 H 0.10 0.45 0.02 -0.55 8.42 8.44 1do3A1 LYS 47 HA -0.05 0.09 0.29 -0.75 4.32 3.90 1do3A1 LYS 47 HB2 0.03 -0.06 0.04 -0.04 1.87 1.85 1do3A1 LYS 47 HB3 0.06 0.18 0.06 -0.04 1.79 2.06 1do3A1 LYS 47 HG2 0.06 0.05 0.07 -0.04 1.46 1.60 1do3A1 LYS 47 HG3 0.06 -0.05 -0.16 -0.04 1.46 1.27 1do3A1 LYS 47 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1do3A1 LYS 47 HD3 0.04 0.12 -0.12 -0.04 1.68 1.67 1do3A1 LYS 47 HE2 0.01 -0.03 0.04 -0.04 2.99 2.96 1do3A1 LYS 47 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1do3A1 HIS 48 H 0.27 0.02 -0.63 -0.55 8.41 7.53 1do3A1 HIS 48 HA -0.01 0.14 0.48 -0.75 4.63 4.49 1do3A1 HIS 48 HB2 -0.00 -0.03 0.01 -0.04 3.26 3.20 1do3A1 HIS 48 HB3 -0.01 0.02 -0.03 -0.04 3.20 3.14 1do3A1 HIS 48 HD2 0.01 -0.05 -0.15 -0.04 6.97 6.73 1do3A1 HIS 48 HE1 0.08 0.18 0.13 -0.04 7.75 8.10 1do3A1 LEU 49 H -0.51 0.40 -0.16 -0.55 8.37 7.55 1do3A1 LEU 49 HA -0.27 -0.12 0.41 -0.75 4.35 3.61 1do3A1 LEU 49 HB2 -0.23 0.15 0.10 -0.04 1.64 1.62 1do3A1 LEU 49 HB3 -0.15 -0.10 -0.05 -0.04 1.64 1.30 1do3A1 LEU 49 HG -0.52 0.04 0.11 -0.04 1.64 1.23 1do3A1 LEU 49 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 1do3A1 LEU 49 HD23 -0.19 -0.04 -0.13 -0.04 0.89 0.50 1do3A1 LYS 50 H -0.07 -0.03 0.24 -0.55 8.42 8.00 1do3A1 LYS 50 HA -0.04 0.31 0.85 -0.75 4.32 4.68 1do3A1 LYS 50 HB2 -0.02 -0.12 0.10 -0.04 1.87 1.79 1do3A1 LYS 50 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 1do3A1 LYS 50 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.46 1do3A1 LYS 50 HG3 -0.01 0.19 0.08 -0.04 1.46 1.69 1do3A1 LYS 50 HD2 0.01 -0.07 0.03 -0.04 1.69 1.61 1do3A1 LYS 50 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1do3A1 LYS 50 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 1do3A1 LYS 50 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1do3A1 THR 51 H -0.03 -0.01 0.13 -0.55 8.28 7.82 1do3A1 THR 51 HA -0.01 0.37 0.92 -0.75 4.39 4.92 1do3A1 THR 51 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 1do3A1 THR 51 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 1do3A1 GLU 52 H -0.00 0.25 0.15 -0.55 8.60 8.45 1do3A1 GLU 52 HA 0.01 0.15 0.42 -0.75 4.29 4.12 1do3A1 GLU 52 HB2 -0.00 0.10 0.10 -0.04 2.09 2.25 1do3A1 GLU 52 HB3 -0.01 -0.02 0.11 -0.04 1.99 2.03 1do3A1 GLU 52 HG2 -0.01 -0.02 -0.20 -0.04 2.34 2.07 1do3A1 GLU 52 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 1do3A1 ALA 53 H -0.01 0.09 -0.11 -0.55 8.40 7.83 1do3A1 ALA 53 HA -0.01 0.12 0.35 -0.75 4.34 4.05 1do3A1 ALA 53 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1do3A1 GLU 54 H -0.01 0.03 -0.30 -0.55 8.60 7.78 1do3A1 GLU 54 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1do3A1 GLU 54 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 1do3A1 GLU 54 HB3 -0.04 0.06 0.03 -0.04 1.99 2.00 1do3A1 GLU 54 HG2 0.00 0.07 0.02 -0.04 2.34 2.39 1do3A1 GLU 54 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 1do3A1 MET 55 H -0.02 0.41 -0.19 -0.55 8.47 8.12 1do3A1 MET 55 HA -0.05 0.01 0.40 -0.75 4.52 4.12 1do3A1 MET 55 HB2 0.02 0.09 0.17 -0.04 2.15 2.38 1do3A1 MET 55 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.98 1do3A1 MET 55 HG2 0.03 -0.01 -0.03 -0.04 2.63 2.58 1do3A1 MET 55 HG3 -0.01 0.08 -0.02 -0.04 2.56 2.57 1do3A1 MET 55 HE3 0.01 0.02 -0.28 -0.04 2.10 1.81 1do3A1 LYS 56 H -0.01 0.63 -0.11 -0.55 8.42 8.38 1do3A1 LYS 56 HA -0.02 0.01 0.38 -0.75 4.32 3.95 1do3A1 LYS 56 HB2 -0.01 0.00 0.07 -0.04 1.87 1.90 1do3A1 LYS 56 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 1do3A1 LYS 56 HG2 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1do3A1 LYS 56 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.27 1do3A1 LYS 56 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 1do3A1 LYS 56 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 1do3A1 LYS 56 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1do3A1 LYS 56 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1do3A1 ALA 57 H -0.01 0.40 -0.27 -0.55 8.40 7.98 1do3A1 ALA 57 HA -0.00 0.06 0.46 -0.75 4.34 4.10 1do3A1 ALA 57 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1do3A1 SER 58 H -0.02 0.37 -0.49 -0.55 8.46 7.78 1do3A1 SER 58 HA 0.03 0.02 0.62 -0.75 4.49 4.41 1do3A1 SER 58 HB2 0.01 0.12 0.13 -0.04 3.95 4.17 1do3A1 SER 58 HB3 -0.08 0.21 0.24 -0.04 3.93 4.26 1do3A1 GLU 59 H 0.04 0.23 0.28 -0.55 8.60 8.60 1do3A1 GLU 59 HA 0.01 0.14 0.43 -0.75 4.29 4.11 1do3A1 GLU 59 HB2 0.02 0.11 0.16 -0.04 2.09 2.34 1do3A1 GLU 59 HB3 0.04 -0.02 0.13 -0.04 1.99 2.09 1do3A1 GLU 59 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1do3A1 GLU 59 HG3 0.03 -0.04 -0.07 -0.04 2.34 2.22 1do3A1 ASP 60 H 0.09 0.12 -0.05 -0.55 8.40 8.01 1do3A1 ASP 60 HA 0.11 0.10 0.46 -0.75 4.63 4.55 1do3A1 ASP 60 HB2 0.32 0.01 0.08 -0.04 2.71 3.07 1do3A1 ASP 60 HB3 0.35 0.04 -0.03 -0.04 2.70 3.03 1do3A1 LEU 61 H -0.05 0.12 -0.27 -0.55 8.37 7.62 1do3A1 LEU 61 HA -0.85 0.04 0.39 -0.75 4.35 3.17 1do3A1 LEU 61 HB2 -0.78 -0.03 0.08 -0.04 1.64 0.87 1do3A1 LEU 61 HB3 -0.25 0.25 0.11 -0.04 1.64 1.71 1do3A1 LEU 61 HG -0.26 -0.01 -0.19 -0.04 1.64 1.14 1do3A1 LEU 61 HD13 -0.89 -0.02 0.01 -0.04 0.93 -0.02 1do3A1 LEU 61 HD23 -0.10 0.06 -0.03 -0.04 0.89 0.78 1do3A1 LYS 62 H -0.06 0.45 -0.26 -0.55 8.42 7.99 1do3A1 LYS 62 HA -0.04 0.03 0.40 -0.75 4.32 3.96 1do3A1 LYS 62 HB2 -0.02 0.16 0.10 -0.04 1.87 2.07 1do3A1 LYS 62 HB3 -0.00 0.11 0.15 -0.04 1.79 2.01 1do3A1 LYS 62 HG2 0.00 -0.09 -0.14 -0.04 1.46 1.19 1do3A1 LYS 62 HG3 -0.00 0.02 -0.00 -0.04 1.46 1.43 1do3A1 LYS 62 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1do3A1 LYS 62 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 1do3A1 LYS 62 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1do3A1 LYS 62 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.99 1do3A1 LYS 63 H 0.02 0.53 -0.16 -0.55 8.42 8.25 1do3A1 LYS 63 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1do3A1 LYS 63 HB2 0.08 0.12 0.19 -0.04 1.87 2.22 1do3A1 LYS 63 HB3 0.06 -0.04 0.02 -0.04 1.79 1.79 1do3A1 LYS 63 HG2 0.03 -0.05 0.04 -0.04 1.46 1.45 1do3A1 LYS 63 HG3 0.03 0.18 0.11 -0.04 1.46 1.74 1do3A1 LYS 63 HD2 0.06 -0.05 -0.06 -0.04 1.69 1.60 1do3A1 LYS 63 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 1do3A1 LYS 63 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1do3A1 LYS 63 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1do3A1 HIS 64 H 0.07 0.56 -0.18 -0.55 8.41 8.32 1do3A1 HIS 64 HA -0.00 -0.01 0.40 -0.75 4.63 4.27 1do3A1 HIS 64 HB2 0.09 0.00 0.09 -0.04 3.26 3.40 1do3A1 HIS 64 HB3 -0.39 0.14 0.18 -0.04 3.20 3.09 1do3A1 HIS 64 HD2 -1.69 0.03 -0.09 -0.04 6.97 5.19 1do3A1 HIS 64 HE1 0.13 0.02 -0.04 -0.04 7.75 7.81 1do3A1 GLY 65 H -0.14 0.61 -0.21 -0.55 8.43 8.14 1do3A1 GLY 65 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 1do3A1 GLY 65 HA3 0.06 0.07 0.26 -0.51 4.01 3.90 1do3A1 VAL 66 H 0.01 0.49 -0.22 -0.55 8.24 7.96 1do3A1 VAL 66 HA 0.05 -0.02 0.35 -0.75 4.13 3.76 1do3A1 VAL 66 HB 0.03 0.18 0.16 -0.04 2.12 2.45 1do3A1 VAL 66 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1do3A1 VAL 66 HG23 0.02 0.03 -0.02 -0.04 0.95 0.95 1do3A1 THR 67 H 0.01 0.57 -0.12 -0.55 8.28 8.19 1do3A1 THR 67 HA 0.06 -0.00 0.38 -0.75 4.39 4.07 1do3A1 THR 67 HB 0.01 0.14 0.20 -0.04 4.32 4.63 1do3A1 THR 67 HG23 0.10 -0.02 -0.08 -0.04 1.22 1.18 1do3A1 VAL 68 H -0.05 0.66 -0.09 -0.55 8.24 8.22 1do3A1 VAL 68 HA 0.12 0.02 0.40 -0.75 4.13 3.91 1do3A1 VAL 68 HB 0.28 0.08 0.16 -0.04 2.12 2.60 1do3A1 VAL 68 HG13 0.39 -0.02 -0.14 -0.04 0.97 1.16 1do3A1 VAL 68 HG23 -0.15 0.04 0.01 -0.04 0.95 0.81 1do3A1 LEU 69 H 0.16 0.69 -0.01 -0.55 8.37 8.66 1do3A1 LEU 69 HA 0.27 -0.00 0.40 -0.75 4.35 4.26 1do3A1 LEU 69 HB2 0.14 0.08 0.09 -0.04 1.64 1.92 1do3A1 LEU 69 HB3 0.30 -0.06 0.03 -0.04 1.64 1.87 1do3A1 LEU 69 HG 0.19 0.19 0.11 -0.04 1.64 2.09 1do3A1 LEU 69 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.80 1do3A1 LEU 69 HD23 0.23 -0.03 -0.06 -0.04 0.89 1.00 1do3A1 THR 70 H 0.12 0.59 -0.26 -0.55 8.28 8.18 1do3A1 THR 70 HA 0.17 0.01 0.49 -0.75 4.39 4.31 1do3A1 THR 70 HB 0.08 0.11 0.13 -0.04 4.32 4.59 1do3A1 THR 70 HG23 0.07 -0.02 -0.05 -0.04 1.22 1.18 1do3A1 ALA 71 H 0.08 0.54 -0.13 -0.55 8.40 8.35 1do3A1 ALA 71 HA 0.03 0.01 0.44 -0.75 4.34 4.07 1do3A1 ALA 71 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 1do3A1 LEU 72 H 0.01 0.54 -0.12 -0.55 8.37 8.26 1do3A1 LEU 72 HA -0.28 0.01 0.39 -0.75 4.35 3.71 1do3A1 LEU 72 HB2 -0.17 0.04 0.06 -0.04 1.64 1.53 1do3A1 LEU 72 HB3 -0.06 0.08 0.13 -0.04 1.64 1.75 1do3A1 LEU 72 HG -0.70 -0.02 -0.21 -0.04 1.64 0.67 1do3A1 LEU 72 HD13 -0.62 -0.02 0.01 -0.04 0.93 0.27 1do3A1 LEU 72 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.66 1do3A1 GLY 73 H 0.02 0.68 -0.15 -0.55 8.43 8.43 1do3A1 GLY 73 HA2 -0.90 -0.03 0.40 -0.51 4.01 2.97 1do3A1 GLY 73 HA3 0.09 0.10 0.31 -0.51 4.01 4.00 1do3A1 ALA 74 H -0.03 0.57 -0.22 -0.55 8.40 8.18 1do3A1 ALA 74 HA -0.03 0.01 0.38 -0.75 4.34 3.94 1do3A1 ALA 74 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1do3A1 ILE 75 H -0.11 0.44 -0.28 -0.55 8.25 7.74 1do3A1 ILE 75 HA -0.00 -0.03 0.39 -0.75 4.18 3.78 1do3A1 ILE 75 HB -0.20 0.17 0.20 -0.04 1.89 2.02 1do3A1 ILE 75 HG12 0.00 -0.10 -0.03 -0.04 1.49 1.31 1do3A1 ILE 75 HG13 -0.03 0.08 0.02 -0.04 1.21 1.24 1do3A1 ILE 75 HG23 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1do3A1 ILE 75 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1do3A1 LEU 76 H -0.27 0.66 -0.05 -0.55 8.37 8.16 1do3A1 LEU 76 HA -0.02 -0.04 0.36 -0.75 4.35 3.88 1do3A1 LEU 76 HB2 -0.47 0.12 0.13 -0.04 1.64 1.38 1do3A1 LEU 76 HB3 -0.12 -0.07 -0.00 -0.04 1.64 1.41 1do3A1 LEU 76 HG -0.47 0.21 0.03 -0.04 1.64 1.37 1do3A1 LEU 76 HD13 -1.02 -0.02 -0.08 -0.04 0.93 -0.23 1do3A1 LEU 76 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1do3A1 LYS 77 H -0.17 0.59 -0.22 -0.55 8.42 8.07 1do3A1 LYS 77 HA -0.14 0.00 0.36 -0.75 4.32 3.80 1do3A1 LYS 77 HB2 -0.07 0.12 0.09 -0.04 1.87 1.96 1do3A1 LYS 77 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.69 1do3A1 LYS 77 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.36 1do3A1 LYS 77 HG3 -0.08 0.13 0.06 -0.04 1.46 1.53 1do3A1 LYS 77 HD2 0.00 0.00 -0.11 -0.04 1.69 1.54 1do3A1 LYS 77 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1do3A1 LYS 77 HE2 0.13 -0.02 -0.05 -0.04 2.99 3.02 1do3A1 LYS 77 HE3 0.15 -0.01 -0.09 -0.04 2.99 2.99 1do3A1 LYS 78 H -0.16 0.38 -0.56 -0.55 8.42 7.53 1do3A1 LYS 78 HA -0.14 0.09 0.51 -0.75 4.32 4.03 1do3A1 LYS 78 HB2 -0.04 0.20 -0.01 -0.04 1.87 1.97 1do3A1 LYS 78 HB3 -0.06 -0.16 -0.33 -0.04 1.79 1.21 1do3A1 LYS 78 HG2 -0.04 0.16 -0.00 -0.04 1.46 1.54 1do3A1 LYS 78 HG3 0.01 -0.13 -0.01 -0.04 1.46 1.29 1do3A1 LYS 78 HD2 -0.03 0.07 0.10 -0.04 1.69 1.79 1do3A1 LYS 78 HD3 -0.07 0.03 0.01 -0.04 1.68 1.61 1do3A1 LYS 78 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 1do3A1 LYS 78 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1do3A1 LYS 79 H -0.63 0.52 -0.36 -0.55 8.42 7.41 1do3A1 LYS 79 HA -2.83 0.05 0.33 -0.75 4.32 1.12 1do3A1 LYS 79 HB2 -0.57 0.09 -0.09 -0.04 1.87 1.26 1do3A1 LYS 79 HB3 -1.72 -0.08 0.15 -0.04 1.79 0.11 1do3A1 LYS 79 HG2 -0.92 0.05 0.04 -0.04 1.46 0.59 1do3A1 LYS 79 HG3 -0.47 0.20 -0.22 -0.04 1.46 0.92 1do3A1 LYS 79 HD2 -0.27 -0.10 -0.00 -0.04 1.69 1.28 1do3A1 LYS 79 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1do3A1 LYS 79 HE2 -0.18 0.10 -0.04 -0.04 2.99 2.83 1do3A1 LYS 79 HE3 -0.21 -0.01 -0.02 -0.04 2.99 2.70 1do3A1 GLY 80 H -0.37 0.17 -0.19 -0.55 8.43 7.49 1do3A1 GLY 80 HA2 -0.19 -0.01 0.32 -0.51 4.01 3.61 1do3A1 GLY 80 HA3 -0.16 0.20 0.68 -0.51 4.01 4.22 1do3A1 HIS 81 H -0.20 0.60 -0.54 -0.55 8.41 7.73 1do3A1 HIS 81 HA -0.19 0.08 0.63 -0.75 4.63 4.40 1do3A1 HIS 81 HB2 -0.15 0.18 0.23 -0.04 3.26 3.48 1do3A1 HIS 81 HB3 -0.10 -0.08 0.20 -0.04 3.20 3.17 1do3A1 HIS 81 HD2 -0.20 0.25 0.06 -0.04 6.97 7.03 1do3A1 HIS 81 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.64 1do3A1 HIS 82 H -0.62 0.45 -0.43 -0.55 8.41 7.26 1do3A1 HIS 82 HA 0.00 0.21 0.76 -0.75 4.63 4.84 1do3A1 HIS 82 HB2 0.03 -0.06 0.12 -0.04 3.26 3.31 1do3A1 HIS 82 HB3 -0.02 0.12 -0.07 -0.04 3.20 3.19 1do3A1 HIS 82 HD2 0.02 -0.03 -0.40 -0.04 6.97 6.51 1do3A1 HIS 82 HE1 0.14 -0.00 -0.11 -0.04 7.75 7.74 1do3A1 GLU 83 H 0.06 0.20 -0.19 -0.55 8.60 8.12 1do3A1 GLU 83 HA 0.13 0.09 0.35 -0.75 4.29 4.11 1do3A1 GLU 83 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 1do3A1 GLU 83 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 1do3A1 GLU 83 HG2 0.02 0.05 0.03 -0.04 2.34 2.40 1do3A1 GLU 83 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 1do3A1 ALA 84 H 0.06 0.14 -0.15 -0.55 8.40 7.90 1do3A1 ALA 84 HA 0.04 0.10 0.42 -0.75 4.34 4.14 1do3A1 ALA 84 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1do3A1 GLU 85 H 0.07 0.08 -0.26 -0.55 8.60 7.95 1do3A1 GLU 85 HA 0.05 0.08 0.45 -0.75 4.29 4.11 1do3A1 GLU 85 HB2 0.08 0.06 0.07 -0.04 2.09 2.26 1do3A1 GLU 85 HB3 0.04 0.01 -0.01 -0.04 1.99 1.99 1do3A1 GLU 85 HG2 0.02 0.04 -0.13 -0.04 2.34 2.23 1do3A1 GLU 85 HG3 0.03 0.01 -0.03 -0.04 2.34 2.30 1do3A1 LEU 86 H 0.07 0.47 -0.18 -0.55 8.37 8.19 1do3A1 LEU 86 HA 0.03 0.04 0.51 -0.75 4.35 4.18 1do3A1 LEU 86 HB2 0.04 0.09 0.06 -0.04 1.64 1.79 1do3A1 LEU 86 HB3 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1do3A1 LEU 86 HG -0.13 0.10 -0.04 -0.04 1.64 1.53 1do3A1 LEU 86 HD13 -0.24 -0.00 -0.11 -0.04 0.93 0.54 1do3A1 LEU 86 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 1do3A1 LYS 87 H 0.05 0.36 -0.20 -0.55 8.42 8.07 1do3A1 LYS 87 HA 0.04 0.02 0.37 -0.75 4.32 3.99 1do3A1 LYS 87 HB2 0.04 0.16 0.17 -0.04 1.87 2.20 1do3A1 LYS 87 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 1do3A1 LYS 87 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1do3A1 LYS 87 HG3 0.04 0.23 0.11 -0.04 1.46 1.80 1do3A1 LYS 87 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 1do3A1 LYS 87 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 1do3A1 LYS 87 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1do3A1 LYS 87 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1do3A1 PRO 88 HA 0.06 0.05 0.45 -0.51 4.44 4.48 1do3A1 PRO 88 HB2 0.08 0.01 -0.02 -0.04 2.28 2.31 1do3A1 PRO 88 HB3 0.05 0.02 0.10 -0.04 2.02 2.14 1do3A1 PRO 88 HG2 0.07 0.08 0.06 -0.04 2.03 2.20 1do3A1 PRO 88 HG3 0.05 0.03 0.07 -0.04 2.03 2.15 1do3A1 PRO 88 HD2 0.05 0.16 -0.17 -0.04 3.68 3.69 1do3A1 PRO 88 HD3 0.04 0.10 0.14 -0.04 3.65 3.90 1do3A1 LEU 89 H 0.08 0.32 -0.33 -0.55 8.37 7.89 1do3A1 LEU 89 HA 0.20 0.01 0.42 -0.75 4.35 4.22 1do3A1 LEU 89 HB2 0.08 0.11 0.12 -0.04 1.64 1.91 1do3A1 LEU 89 HB3 0.05 0.07 0.13 -0.04 1.64 1.84 1do3A1 LEU 89 HG -0.19 -0.03 -0.11 -0.04 1.64 1.26 1do3A1 LEU 89 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 1do3A1 LEU 89 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.93 1do3A1 ALA 90 H 0.07 0.81 0.01 -0.55 8.40 8.74 1do3A1 ALA 90 HA 0.22 -0.02 0.39 -0.75 4.34 4.18 1do3A1 ALA 90 HB3 0.08 0.02 0.07 -0.04 1.41 1.53 1do3A1 GLN 91 H 0.10 0.52 -0.19 -0.55 8.47 8.34 1do3A1 GLN 91 HA 0.05 0.06 0.38 -0.75 4.36 4.10 1do3A1 GLN 91 HB2 0.04 0.05 0.10 -0.04 2.15 2.31 1do3A1 GLN 91 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1do3A1 GLN 91 HG2 -0.02 -0.04 -0.20 -0.04 2.40 2.10 1do3A1 GLN 91 HG3 -0.00 0.01 0.06 -0.04 2.39 2.42 1do3A1 GLN 91 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1do3A1 GLN 91 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1do3A1 SER 92 H 0.10 0.61 -0.02 -0.55 8.46 8.60 1do3A1 SER 92 HA -0.16 0.01 0.48 -0.75 4.49 4.07 1do3A1 SER 92 HB2 -0.20 -0.06 0.09 -0.04 3.95 3.74 1do3A1 SER 92 HB3 0.04 0.05 0.15 -0.04 3.93 4.13 1do3A1 HIS 93 H 0.36 0.62 -0.13 -0.55 8.41 8.71 1do3A1 HIS 93 HA 0.15 -0.04 0.52 -0.75 4.63 4.51 1do3A1 HIS 93 HB2 0.29 0.16 0.10 -0.04 3.26 3.77 1do3A1 HIS 93 HB3 0.30 -0.05 0.05 -0.04 3.20 3.46 1do3A1 HIS 93 HD2 0.29 -0.02 -0.04 -0.04 6.97 7.16 1do3A1 HIS 93 HE1 0.26 -0.02 -0.02 -0.04 7.75 7.92 1do3A1 ALA 94 H 0.02 0.50 -0.22 -0.55 8.40 8.14 1do3A1 ALA 94 HA -1.06 0.02 0.63 -0.75 4.34 3.18 1do3A1 ALA 94 HB3 -0.20 -0.00 0.08 -0.04 1.41 1.25 1do3A1 THR 95 H -0.19 0.53 0.07 -0.55 8.28 8.14 1do3A1 THR 95 HA -0.25 0.16 0.61 -0.75 4.39 4.16 1do3A1 THR 95 HB -0.13 -0.01 0.10 -0.04 4.32 4.24 1do3A1 THR 95 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.05 1do3A1 LYS 96 H -0.28 0.28 0.12 -0.55 8.42 7.99 1do3A1 LYS 96 HA -0.18 0.18 0.86 -0.75 4.32 4.42 1do3A1 LYS 96 HB2 -0.24 -0.06 0.10 -0.04 1.87 1.64 1do3A1 LYS 96 HB3 -0.62 0.06 0.28 -0.04 1.79 1.47 1do3A1 LYS 96 HG2 -0.20 0.03 -0.22 -0.04 1.46 1.03 1do3A1 LYS 96 HG3 -0.14 -0.00 0.03 -0.04 1.46 1.31 1do3A1 LYS 96 HD2 -0.14 -0.02 0.02 -0.04 1.69 1.51 1do3A1 LYS 96 HD3 -0.29 -0.03 0.01 -0.04 1.68 1.33 1do3A1 LYS 96 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 1do3A1 LYS 96 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1do3A1 HIS 97 H -0.56 0.53 0.21 -0.55 8.41 8.04 1do3A1 HIS 97 HA -0.16 0.10 0.47 -0.75 4.63 4.29 1do3A1 HIS 97 HB2 -0.26 -0.04 0.06 -0.04 3.26 2.98 1do3A1 HIS 97 HB3 -0.22 0.00 0.01 -0.04 3.20 2.95 1do3A1 HIS 97 HD2 -1.19 -0.04 -0.21 -0.04 6.97 5.48 1do3A1 HIS 97 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.58 1do3A1 LYS 98 H -0.23 0.06 -0.43 -0.55 8.42 7.27 1do3A1 LYS 98 HA -0.57 0.12 0.27 -0.75 4.32 3.38 1do3A1 LYS 98 HB2 -0.09 0.15 -0.05 -0.04 1.87 1.85 1do3A1 LYS 98 HB3 -0.09 -0.12 0.12 -0.04 1.79 1.65 1do3A1 LYS 98 HG2 -0.41 0.18 -0.08 -0.04 1.46 1.11 1do3A1 LYS 98 HG3 -0.20 0.09 -0.49 -0.04 1.46 0.82 1do3A1 LYS 98 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.51 1do3A1 LYS 98 HD3 -0.06 -0.10 -0.01 -0.04 1.68 1.47 1do3A1 LYS 98 HE2 -0.13 0.04 0.02 -0.04 2.99 2.87 1do3A1 LYS 98 HE3 -0.11 0.09 -0.00 -0.04 2.99 2.94 1do3A1 ILE 99 H 0.03 0.56 0.10 -0.55 8.25 8.39 1do3A1 ILE 99 HA 0.11 0.21 0.80 -0.75 4.18 4.55 1do3A1 ILE 99 HB 0.42 -0.05 0.08 -0.04 1.89 2.29 1do3A1 ILE 99 HG12 0.18 -0.04 -0.14 -0.04 1.49 1.45 1do3A1 ILE 99 HG13 0.36 -0.06 -0.07 -0.04 1.21 1.40 1do3A1 ILE 99 HG23 0.38 0.00 -0.16 -0.04 0.93 1.12 1do3A1 ILE 99 HD13 0.12 0.06 -0.28 -0.04 0.88 0.74 1do3A1 PRO 100 HA 0.05 -0.02 0.45 -0.51 4.44 4.41 1do3A1 PRO 100 HB2 -0.30 -0.21 0.04 -0.04 2.28 1.76 1do3A1 PRO 100 HB3 -0.17 0.13 0.11 -0.04 2.02 2.05 1do3A1 PRO 100 HG2 -0.59 0.06 0.07 -0.04 2.03 1.52 1do3A1 PRO 100 HG3 -0.15 0.15 0.03 -0.04 2.03 2.03 1do3A1 PRO 100 HD2 -0.79 -0.02 0.21 -0.04 3.68 3.03 1do3A1 PRO 100 HD3 -0.19 0.57 0.35 -0.04 3.65 4.34 1do3A1 ILE 101 H 0.03 0.07 0.20 -0.55 8.25 8.01 1do3A1 ILE 101 HA 0.01 0.13 0.40 -0.75 4.18 3.97 1do3A1 ILE 101 HB -0.05 -0.00 0.14 -0.04 1.89 1.94 1do3A1 ILE 101 HG12 0.09 -0.08 0.14 -0.04 1.49 1.60 1do3A1 ILE 101 HG13 -0.05 0.09 0.08 -0.04 1.21 1.30 1do3A1 ILE 101 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 1do3A1 ILE 101 HD13 -0.24 0.03 0.00 -0.04 0.88 0.63 1do3A1 LYS 102 H -0.10 0.10 -0.25 -0.55 8.42 7.61 1do3A1 LYS 102 HA -0.25 0.08 0.34 -0.75 4.32 3.74 1do3A1 LYS 102 HB2 -0.13 0.03 0.07 -0.04 1.87 1.80 1do3A1 LYS 102 HB3 -0.17 0.02 0.00 -0.04 1.79 1.60 1do3A1 LYS 102 HG2 -0.71 -0.00 -0.13 -0.04 1.46 0.58 1do3A1 LYS 102 HG3 -0.24 0.01 0.03 -0.04 1.46 1.21 1do3A1 LYS 102 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1do3A1 LYS 102 HD3 0.06 0.02 -0.04 -0.04 1.68 1.68 1do3A1 LYS 102 HE2 0.35 0.00 -0.03 -0.04 2.99 3.27 1do3A1 LYS 102 HE3 0.11 -0.00 -0.01 -0.04 2.99 3.04 1do3A1 TYR 103 H 0.01 0.30 -0.34 -0.55 8.29 7.71 1do3A1 TYR 103 HA -0.23 0.06 0.53 -0.75 4.56 4.18 1do3A1 TYR 103 HB2 0.11 0.19 0.05 -0.04 3.06 3.36 1do3A1 TYR 103 HB3 0.19 -0.01 -0.01 -0.04 2.98 3.11 1do3A1 TYR 103 HD2 0.01 -0.04 -0.12 -0.04 7.15 6.96 1do3A1 TYR 103 HE2 0.19 0.05 -0.05 -0.04 6.85 7.00 1do3A1 LEU 104 H 0.08 0.36 -0.24 -0.55 8.37 8.02 1do3A1 LEU 104 HA 0.15 0.04 0.46 -0.75 4.35 4.24 1do3A1 LEU 104 HB2 0.02 0.13 0.13 -0.04 1.64 1.87 1do3A1 LEU 104 HB3 0.12 -0.04 0.02 -0.04 1.64 1.70 1do3A1 LEU 104 HG 0.16 0.14 -0.11 -0.04 1.64 1.79 1do3A1 LEU 104 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1do3A1 LEU 104 HD23 0.26 -0.01 -0.10 -0.04 0.89 1.00 1do3A1 GLU 105 H -0.09 0.41 -0.29 -0.55 8.60 8.08 1do3A1 GLU 105 HA 0.02 0.03 0.44 -0.75 4.29 4.03 1do3A1 GLU 105 HB2 -0.24 0.21 0.17 -0.04 2.09 2.19 1do3A1 GLU 105 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 1do3A1 GLU 105 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 1do3A1 GLU 105 HG3 -0.06 0.12 -0.02 -0.04 2.34 2.34 1do3A1 PHE 106 H -0.18 0.36 -0.20 -0.55 8.34 7.77 1do3A1 PHE 106 HA -0.15 0.03 0.35 -0.75 4.62 4.09 1do3A1 PHE 106 HB2 -0.13 0.15 0.20 -0.04 3.15 3.32 1do3A1 PHE 106 HB3 -0.30 -0.01 0.00 -0.04 3.06 2.71 1do3A1 PHE 106 HD2 -0.34 -0.05 -0.02 -0.04 7.28 6.83 1do3A1 PHE 106 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.24 1do3A1 PHE 106 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1do3A1 ILE 107 H 0.09 0.54 -0.14 -0.55 8.25 8.19 1do3A1 ILE 107 HA -0.12 0.04 0.47 -0.75 4.18 3.81 1do3A1 ILE 107 HB -0.11 0.07 0.08 -0.04 1.89 1.89 1do3A1 ILE 107 HG12 -0.31 -0.06 -0.04 -0.04 1.49 1.04 1do3A1 ILE 107 HG13 -0.63 -0.01 0.01 -0.04 1.21 0.54 1do3A1 ILE 107 HG23 0.03 0.02 -0.03 -0.04 0.93 0.90 1do3A1 ILE 107 HD13 -0.76 0.00 -0.06 -0.04 0.88 0.02 1do3A1 SER 108 H 0.05 0.48 -0.36 -0.55 8.46 8.08 1do3A1 SER 108 HA 0.03 -0.02 0.38 -0.75 4.49 4.12 1do3A1 SER 108 HB2 0.06 0.18 0.18 -0.04 3.95 4.33 1do3A1 SER 108 HB3 0.06 -0.09 0.02 -0.04 3.93 3.89 1do3A1 GLU 109 H 0.08 0.53 -0.23 -0.55 8.60 8.43 1do3A1 GLU 109 HA 0.09 -0.01 0.40 -0.75 4.29 4.01 1do3A1 GLU 109 HB2 0.13 0.01 0.09 -0.04 2.09 2.27 1do3A1 GLU 109 HB3 0.14 0.23 0.16 -0.04 1.99 2.48 1do3A1 GLU 109 HG2 0.08 -0.02 -0.24 -0.04 2.34 2.12 1do3A1 GLU 109 HG3 0.10 -0.06 0.01 -0.04 2.34 2.36 1do3A1 ALA 110 H 0.02 0.43 -0.23 -0.55 8.40 8.07 1do3A1 ALA 110 HA -0.01 0.02 0.42 -0.75 4.34 4.02 1do3A1 ALA 110 HB3 -0.13 0.04 0.09 -0.04 1.41 1.38 1do3A1 ILE 111 H -0.02 0.66 -0.11 -0.55 8.25 8.22 1do3A1 ILE 111 HA -0.01 -0.01 0.41 -0.75 4.18 3.81 1do3A1 ILE 111 HB 0.04 0.15 0.17 -0.04 1.89 2.21 1do3A1 ILE 111 HG12 0.01 -0.07 -0.00 -0.04 1.49 1.39 1do3A1 ILE 111 HG13 -0.09 0.15 0.05 -0.04 1.21 1.28 1do3A1 ILE 111 HG23 0.13 -0.02 -0.14 -0.04 0.93 0.86 1do3A1 ILE 111 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 1do3A1 ILE 112 H 0.08 0.57 -0.14 -0.55 8.25 8.20 1do3A1 ILE 112 HA 0.09 -0.01 0.39 -0.75 4.18 3.90 1do3A1 ILE 112 HB 0.13 0.13 0.15 -0.04 1.89 2.26 1do3A1 ILE 112 HG12 0.34 -0.07 -0.00 -0.04 1.49 1.72 1do3A1 ILE 112 HG13 0.15 0.08 0.04 -0.04 1.21 1.43 1do3A1 ILE 112 HG23 0.25 -0.02 -0.12 -0.04 0.93 1.01 1do3A1 ILE 112 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.86 1do3A1 HIS 113 H 0.16 0.53 -0.23 -0.55 8.41 8.32 1do3A1 HIS 113 HA 0.07 0.00 0.36 -0.75 4.63 4.31 1do3A1 HIS 113 HB2 0.02 0.12 0.14 -0.04 3.26 3.50 1do3A1 HIS 113 HB3 -0.01 0.09 0.16 -0.04 3.20 3.39 1do3A1 HIS 113 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 1do3A1 HIS 113 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.65 1do3A1 VAL 114 H 0.07 0.59 -0.14 -0.55 8.24 8.22 1do3A1 VAL 114 HA -0.00 0.02 0.44 -0.75 4.13 3.84 1do3A1 VAL 114 HB -0.02 0.10 0.13 -0.04 2.12 2.29 1do3A1 VAL 114 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 1do3A1 VAL 114 HG23 0.01 0.02 -0.11 -0.04 0.95 0.82 1do3A1 LEU 115 H -0.14 0.61 -0.09 -0.55 8.37 8.21 1do3A1 LEU 115 HA -0.09 -0.01 0.42 -0.75 4.35 3.91 1do3A1 LEU 115 HB2 -1.12 0.08 0.09 -0.04 1.64 0.65 1do3A1 LEU 115 HB3 -1.00 -0.04 -0.01 -0.04 1.64 0.55 1do3A1 LEU 115 HG -0.15 0.30 0.07 -0.04 1.64 1.82 1do3A1 LEU 115 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.69 1do3A1 LEU 115 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 1do3A1 HIS 116 H -0.03 0.58 -0.24 -0.55 8.41 8.18 1do3A1 HIS 116 HA 0.29 0.04 0.32 -0.75 4.63 4.53 1do3A1 HIS 116 HB2 0.25 0.00 0.10 -0.04 3.26 3.58 1do3A1 HIS 116 HB3 -0.07 0.13 0.16 -0.04 3.20 3.38 1do3A1 HIS 116 HD2 0.12 0.07 0.04 -0.04 6.97 7.16 1do3A1 HIS 116 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.60 1do3A1 SER 117 H -0.09 0.40 -0.26 -0.55 8.46 7.96 1do3A1 SER 117 HA -0.21 0.02 0.43 -0.75 4.49 3.98 1do3A1 SER 117 HB2 -0.17 0.03 0.11 -0.04 3.95 3.88 1do3A1 SER 117 HB3 -0.11 0.06 0.19 -0.04 3.93 4.02 1do3A1 ARG 118 H -0.20 0.62 0.01 -0.55 8.46 8.35 1do3A1 ARG 118 HA -0.27 0.09 0.62 -0.75 4.34 4.02 1do3A1 ARG 118 HB2 -0.45 0.05 0.07 -0.04 1.90 1.53 1do3A1 ARG 118 HB3 -0.65 -0.06 0.02 -0.04 1.80 1.07 1do3A1 ARG 118 HG2 -0.26 -0.03 -0.01 -0.04 1.67 1.33 1do3A1 ARG 118 HG3 -0.21 0.05 0.05 -0.04 1.67 1.52 1do3A1 ARG 118 HD2 -0.31 -0.05 -0.03 -0.04 3.22 2.79 1do3A1 ARG 118 HD3 -0.35 -0.00 -0.05 -0.04 3.22 2.78 1do3A1 HIS 119 H -0.14 0.61 -0.18 -0.55 8.41 8.15 1do3A1 HIS 119 HA -0.04 0.18 1.01 -0.75 4.63 5.02 1do3A1 HIS 119 HB2 -0.09 0.13 0.11 -0.04 3.26 3.38 1do3A1 HIS 119 HB3 -0.03 -0.17 0.08 -0.04 3.20 3.04 1do3A1 HIS 119 HD2 -0.09 -0.02 -0.06 -0.04 6.97 6.76 1do3A1 HIS 119 HE1 0.02 0.03 -0.12 -0.04 7.75 7.63 1do3A1 PRO 120 HA 0.03 0.13 0.34 -0.51 4.44 4.43 1do3A1 PRO 120 HB2 -0.03 -0.05 0.00 -0.04 2.28 2.16 1do3A1 PRO 120 HB3 -0.12 0.13 0.10 -0.04 2.02 2.10 1do3A1 PRO 120 HG2 -0.03 -0.07 0.03 -0.04 2.03 1.92 1do3A1 PRO 120 HG3 -0.08 0.07 0.02 -0.04 2.03 2.01 1do3A1 PRO 120 HD2 -0.08 0.26 -0.26 -0.04 3.68 3.55 1do3A1 PRO 120 HD3 -0.13 0.36 -0.26 -0.04 3.65 3.58 1do3A1 GLY 121 H 0.04 0.17 -0.37 -0.55 8.43 7.73 1do3A1 GLY 121 HA2 0.03 0.07 0.37 -0.51 4.01 3.96 1do3A1 GLY 121 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 1do3A1 ASN 122 H 0.10 0.49 -0.37 -0.55 8.53 8.20 1do3A1 ASN 122 HA 0.05 0.12 0.73 -0.75 4.76 4.90 1do3A1 ASN 122 HB2 -0.08 0.03 -0.02 -0.04 2.88 2.77 1do3A1 ASN 122 HB3 -0.14 -0.05 0.08 -0.04 2.79 2.65 1do3A1 ASN 122 HD21 -0.11 0.01 -0.13 -0.04 7.03 6.75 1do3A1 ASN 122 HD22 -0.08 -0.04 -0.19 -0.04 7.74 7.39 1do3A1 PHE 123 H 0.17 0.26 -0.16 -0.55 8.34 8.05 1do3A1 PHE 123 HA 0.05 0.06 0.79 -0.75 4.62 4.77 1do3A1 PHE 123 HB2 0.08 0.05 -0.21 -0.04 3.15 3.02 1do3A1 PHE 123 HB3 0.06 0.04 -0.02 -0.04 3.06 3.11 1do3A1 PHE 123 HD2 0.11 0.07 -0.05 -0.04 7.28 7.37 1do3A1 PHE 123 HE2 0.08 0.02 -0.02 -0.04 7.38 7.42 1do3A1 PHE 123 HZ 0.07 -0.03 0.01 -0.04 7.32 7.32 1do3A1 GLY 124 H 0.01 0.06 -0.12 -0.55 8.43 7.84 1do3A1 GLY 124 HA2 0.02 0.24 0.59 -0.51 4.01 4.35 1do3A1 GLY 124 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 1do3A1 ALA 125 H -0.03 0.19 0.15 -0.55 8.40 8.15 1do3A1 ALA 125 HA -0.10 0.15 0.33 -0.75 4.34 3.97 1do3A1 ALA 125 HB3 -0.04 0.03 0.10 -0.04 1.41 1.46 1do3A1 ASP 126 H -0.06 0.11 -0.08 -0.55 8.40 7.81 1do3A1 ASP 126 HA -0.07 0.11 0.42 -0.75 4.63 4.33 1do3A1 ASP 126 HB2 -0.04 -0.01 0.05 -0.04 2.71 2.67 1do3A1 ASP 126 HB3 -0.04 0.04 -0.02 -0.04 2.70 2.63 1do3A1 ALA 127 H -0.11 0.06 -0.31 -0.55 8.40 7.50 1do3A1 ALA 127 HA -0.06 0.03 0.38 -0.75 4.34 3.94 1do3A1 ALA 127 HB3 -0.05 0.05 0.02 -0.04 1.41 1.38 1do3A1 GLN 128 H -0.47 0.59 -0.25 -0.55 8.47 7.79 1do3A1 GLN 128 HA -0.96 0.04 0.40 -0.75 4.36 3.09 1do3A1 GLN 128 HB2 -0.85 0.13 -0.01 -0.04 2.15 1.38 1do3A1 GLN 128 HB3 -0.31 0.06 0.05 -0.04 2.02 1.78 1do3A1 GLN 128 HG2 -0.10 -0.04 -0.22 -0.04 2.40 2.00 1do3A1 GLN 128 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.32 1do3A1 GLN 128 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 1do3A1 GLN 128 HE22 -0.00 -0.04 -0.07 -0.04 7.69 7.54 1do3A1 GLY 129 H -0.17 0.49 -0.23 -0.55 8.43 7.98 1do3A1 GLY 129 HA2 -0.08 0.02 0.44 -0.51 4.01 3.88 1do3A1 GLY 129 HA3 -0.09 0.06 0.31 -0.51 4.01 3.78 1do3A1 ALA 130 H -0.11 0.52 -0.17 -0.55 8.40 8.09 1do3A1 ALA 130 HA -0.16 -0.03 0.44 -0.75 4.34 3.84 1do3A1 ALA 130 HB3 -0.09 0.05 0.14 -0.04 1.41 1.48 1do3A1 MET 131 H -0.03 0.59 -0.13 -0.55 8.47 8.36 1do3A1 MET 131 HA 0.04 -0.00 0.44 -0.75 4.52 4.24 1do3A1 MET 131 HB2 0.35 0.06 0.10 -0.04 2.15 2.61 1do3A1 MET 131 HB3 0.26 0.11 0.14 -0.04 2.03 2.49 1do3A1 MET 131 HG2 0.35 0.02 -0.06 -0.04 2.63 2.90 1do3A1 MET 131 HG3 0.18 -0.03 -0.20 -0.04 2.56 2.47 1do3A1 MET 131 HE3 0.32 0.01 0.00 -0.04 2.10 2.39 1do3A1 ASN 132 H -0.01 0.66 -0.14 -0.55 8.53 8.49 1do3A1 ASN 132 HA 0.04 0.00 0.40 -0.75 4.76 4.45 1do3A1 ASN 132 HB2 0.01 0.05 0.10 -0.04 2.88 3.00 1do3A1 ASN 132 HB3 -0.03 0.12 0.16 -0.04 2.79 3.00 1do3A1 ASN 132 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.88 1do3A1 ASN 132 HD22 -0.03 0.04 -0.06 -0.04 7.74 7.65 1do3A1 LYS 133 H -0.08 0.56 -0.21 -0.55 8.42 8.13 1do3A1 LYS 133 HA -0.07 0.01 0.40 -0.75 4.32 3.90 1do3A1 LYS 133 HB2 -0.12 0.15 0.16 -0.04 1.87 2.01 1do3A1 LYS 133 HB3 -0.23 0.08 0.14 -0.04 1.79 1.74 1do3A1 LYS 133 HG2 -0.18 -0.03 -0.09 -0.04 1.46 1.12 1do3A1 LYS 133 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 1do3A1 LYS 133 HD2 -0.11 0.00 -0.02 -0.04 1.69 1.52 1do3A1 LYS 133 HD3 -0.20 -0.10 0.00 -0.04 1.68 1.35 1do3A1 LYS 133 HE2 -0.13 0.04 -0.26 -0.04 2.99 2.59 1do3A1 LYS 133 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.82 1do3A1 ALA 134 H -0.15 0.52 -0.19 -0.55 8.40 8.03 1do3A1 ALA 134 HA -0.13 -0.01 0.38 -0.75 4.34 3.82 1do3A1 ALA 134 HB3 -0.08 0.03 0.10 -0.04 1.41 1.41 1do3A1 LEU 135 H 0.01 0.65 -0.09 -0.55 8.37 8.40 1do3A1 LEU 135 HA 0.10 0.01 0.53 -0.75 4.35 4.23 1do3A1 LEU 135 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 1do3A1 LEU 135 HB3 0.08 -0.06 0.05 -0.04 1.64 1.67 1do3A1 LEU 135 HG 0.02 0.18 0.06 -0.04 1.64 1.86 1do3A1 LEU 135 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.91 1do3A1 LEU 135 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 1do3A1 GLU 136 H 0.02 0.73 -0.08 -0.55 8.60 8.72 1do3A1 GLU 136 HA 0.03 -0.01 0.46 -0.75 4.29 4.02 1do3A1 GLU 136 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 1do3A1 GLU 136 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.89 1do3A1 GLU 136 HG2 0.01 -0.07 0.02 -0.04 2.34 2.25 1do3A1 GLU 136 HG3 0.01 0.26 0.04 -0.04 2.34 2.61 1do3A1 LEU 137 H 0.05 0.53 -0.21 -0.55 8.37 8.18 1do3A1 LEU 137 HA 0.05 0.03 0.45 -0.75 4.35 4.12 1do3A1 LEU 137 HB2 0.06 0.06 0.12 -0.04 1.64 1.84 1do3A1 LEU 137 HB3 0.17 0.16 0.18 -0.04 1.64 2.11 1do3A1 LEU 137 HG 0.33 -0.04 -0.20 -0.04 1.64 1.69 1do3A1 LEU 137 HD13 0.08 -0.00 0.06 -0.04 0.93 1.03 1do3A1 LEU 137 HD23 0.30 -0.01 0.01 -0.04 0.89 1.15 1do3A1 PHE 138 H 0.22 0.48 -0.19 -0.55 8.34 8.30 1do3A1 PHE 138 HA -0.14 -0.01 0.38 -0.75 4.62 4.09 1do3A1 PHE 138 HB2 -0.06 0.01 0.11 -0.04 3.15 3.17 1do3A1 PHE 138 HB3 -0.04 0.17 0.25 -0.04 3.06 3.39 1do3A1 PHE 138 HD2 -0.16 0.03 -0.01 -0.04 7.28 7.09 1do3A1 PHE 138 HE2 -0.10 -0.00 -0.07 -0.04 7.38 7.17 1do3A1 PHE 138 HZ -0.11 0.00 -0.08 -0.04 7.32 7.10 1do3A1 ARG 139 H 0.04 0.62 -0.12 -0.55 8.46 8.44 1do3A1 ARG 139 HA -0.48 -0.01 0.38 -0.75 4.34 3.47 1do3A1 ARG 139 HB2 -0.05 0.10 0.12 -0.04 1.90 2.03 1do3A1 ARG 139 HB3 -0.11 -0.08 0.03 -0.04 1.80 1.59 1do3A1 ARG 139 HG2 0.01 -0.07 -0.03 -0.04 1.67 1.53 1do3A1 ARG 139 HG3 0.14 0.32 0.06 -0.04 1.67 2.14 1do3A1 ARG 139 HD2 -0.01 -0.04 -0.16 -0.04 3.22 2.96 1do3A1 ARG 139 HD3 0.07 0.08 -0.34 -0.04 3.22 2.99 1do3A1 LYS 140 H -0.07 0.63 -0.19 -0.55 8.42 8.25 1do3A1 LYS 140 HA -0.08 -0.01 0.45 -0.75 4.32 3.93 1do3A1 LYS 140 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 1do3A1 LYS 140 HB3 -0.01 0.12 0.24 -0.04 1.79 2.10 1do3A1 LYS 140 HG2 -0.02 -0.02 -0.26 -0.04 1.46 1.12 1do3A1 LYS 140 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 1do3A1 LYS 140 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1do3A1 LYS 140 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1do3A1 LYS 140 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1do3A1 LYS 140 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1do3A1 ASP 141 H -0.08 0.66 -0.08 -0.55 8.40 8.36 1do3A1 ASP 141 HA -0.04 0.01 0.46 -0.75 4.63 4.31 1do3A1 ASP 141 HB2 -0.03 0.13 0.15 -0.04 2.71 2.93 1do3A1 ASP 141 HB3 0.04 -0.07 0.02 -0.04 2.70 2.64 1do3A1 ILE 142 H -0.39 0.57 -0.14 -0.55 8.25 7.74 1do3A1 ILE 142 HA -0.34 0.01 0.43 -0.75 4.18 3.52 1do3A1 ILE 142 HB -0.67 0.07 0.17 -0.04 1.89 1.42 1do3A1 ILE 142 HG12 -0.89 0.12 0.04 -0.04 1.49 0.72 1do3A1 ILE 142 HG13 -1.28 -0.05 -0.06 -0.04 1.21 -0.22 1do3A1 ILE 142 HG23 -0.88 -0.02 -0.15 -0.04 0.93 -0.16 1do3A1 ILE 142 HD13 -0.27 -0.02 -0.02 -0.04 0.88 0.54 1do3A1 ALA 143 H -0.29 0.67 -0.13 -0.55 8.40 8.10 1do3A1 ALA 143 HA -0.22 -0.02 0.40 -0.75 4.34 3.74 1do3A1 ALA 143 HB3 -0.11 0.04 0.15 -0.04 1.41 1.44 1do3A1 ALA 144 H -0.09 0.50 -0.16 -0.55 8.40 8.10 1do3A1 ALA 144 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1do3A1 ALA 144 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1do3A1 LYS 145 H -0.06 0.46 -0.22 -0.55 8.42 8.04 1do3A1 LYS 145 HA 0.03 0.00 0.44 -0.75 4.32 4.04 1do3A1 LYS 145 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 1do3A1 LYS 145 HB3 -0.02 0.10 0.13 -0.04 1.79 1.96 1do3A1 LYS 145 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 1do3A1 LYS 145 HG3 0.09 -0.01 -0.11 -0.04 1.46 1.38 1do3A1 LYS 145 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 1do3A1 LYS 145 HD3 0.04 -0.02 0.07 -0.04 1.68 1.73 1do3A1 LYS 145 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 1do3A1 LYS 145 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1do3A1 TYR 146 H 0.08 0.60 -0.11 -0.55 8.29 8.31 1do3A1 TYR 146 HA 0.09 -0.03 0.34 -0.75 4.56 4.21 1do3A1 TYR 146 HB2 -0.01 0.15 0.20 -0.04 3.06 3.36 1do3A1 TYR 146 HB3 0.02 0.19 -0.09 -0.04 2.98 3.07 1do3A1 TYR 146 HD2 0.02 -0.05 -0.06 -0.04 7.15 7.01 1do3A1 TYR 146 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.87 1do3A1 LYS 147 H 0.11 0.50 -0.21 -0.55 8.42 8.26 1do3A1 LYS 147 HA 0.04 0.04 0.33 -0.75 4.32 3.98 1do3A1 LYS 147 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1do3A1 LYS 147 HB3 0.03 0.19 0.19 -0.04 1.79 2.16 1do3A1 LYS 147 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.28 1do3A1 LYS 147 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1do3A1 LYS 147 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1do3A1 LYS 147 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1do3A1 LYS 147 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 1do3A1 LYS 147 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1do3A1 GLU 148 H 0.05 0.41 -0.16 -0.55 8.60 8.36 1do3A1 GLU 148 HA 0.03 0.00 0.40 -0.75 4.29 3.97 1do3A1 GLU 148 HB2 0.04 0.12 0.17 -0.04 2.09 2.38 1do3A1 GLU 148 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1do3A1 GLU 148 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1do3A1 GLU 148 HG3 0.02 0.11 0.09 -0.04 2.34 2.52 1do3A1 LEU 149 H 0.09 0.46 -0.28 -0.55 8.37 8.09 1do3A1 LEU 149 HA 0.03 0.06 0.57 -0.75 4.35 4.26 1do3A1 LEU 149 HB2 0.10 0.05 0.07 -0.04 1.64 1.82 1do3A1 LEU 149 HB3 0.03 -0.07 0.10 -0.04 1.64 1.66 1do3A1 LEU 149 HG 0.08 0.11 -0.02 -0.04 1.64 1.76 1do3A1 LEU 149 HD13 0.13 -0.03 -0.25 -0.04 0.93 0.73 1do3A1 LEU 149 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1do3A1 GLY 150 H 0.05 0.38 -0.40 -0.55 8.43 7.92 1do3A1 GLY 150 HA2 0.03 0.02 0.25 -0.51 4.01 3.79 1do3A1 GLY 150 HA3 0.03 0.06 0.56 -0.51 4.01 4.14 1do3A1 TYR 151 H 0.11 0.58 -0.04 -0.55 8.29 8.39 1do3A1 TYR 151 HA -0.10 0.13 0.85 -0.75 4.56 4.69 1do3A1 TYR 151 HB2 -0.19 0.09 -0.12 -0.04 3.06 2.80 1do3A1 TYR 151 HB3 -0.29 -0.02 0.05 -0.04 2.98 2.68 1do3A1 TYR 151 HD2 -0.93 0.02 0.00 -0.04 7.15 6.21 1do3A1 TYR 151 HE2 -0.33 0.11 -0.13 -0.04 6.85 6.46 1do3A1 GLN 152 H -0.22 0.18 0.11 -0.55 8.47 7.99 1do3A1 GLN 152 HA -0.16 0.08 0.36 -0.75 4.36 3.88 1do3A1 GLN 152 HB2 -0.13 0.02 0.09 -0.04 2.15 2.09 1do3A1 GLN 152 HB3 -0.27 -0.00 0.07 -0.04 2.02 1.78 1do3A1 GLN 152 HG2 -0.17 0.05 -0.20 -0.04 2.40 2.04 1do3A1 GLN 152 HG3 -0.11 -0.03 0.04 -0.04 2.39 2.25 1do3A1 GLN 152 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1do3A1 GLN 152 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 1do3A1 GLY 153 H -1.90 0.06 -0.24 -0.55 8.43 5.80 1do3A1 GLY 153 HA2 -0.88 0.11 0.07 -0.51 4.01 2.81 1do3A1 GLY 153 HA3 -0.18 0.17 0.18 -0.51 4.01 3.67