============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 9 0.840 -59.980 20.623 56.314 -99.200 -91.000 TYR 21 0.840 -37.452 9.172 57.308 -99.200 -91.000 HIS 30 0.900 -35.825 4.133 31.305 -99.200 -91.000 TYR 31 0.840 -30.739 1.334 24.887 -99.200 -91.000 PHE 36 1.000 -34.689 16.309 21.667 -99.200 -91.000 HIS 51 0.900 -40.420 11.676 36.599 -99.200 -91.000 TYR 52 0.840 -35.361 15.632 34.932 -99.200 -91.000 TYR 61 0.840 -30.055 27.319 23.879 -99.200 -91.000 TRP 68 1.040 -36.572 19.771 25.414 -99.200 -91.000 TRP6 68 1.020 -34.465 20.320 24.490 -99.200 -91.000 TRP 78 1.040 -48.127 5.514 33.316 -99.200 -91.000 TRP6 78 1.020 -49.999 5.330 31.868 -99.200 -91.000 HIS 79 0.900 -39.162 5.554 34.779 -99.200 -91.000 TRP 85 1.040 -32.863 -1.978 42.756 -99.200 -91.000 TRP6 85 1.020 -31.358 -3.484 41.725 -99.200 -91.000 TRP 105 1.040 -30.135 -4.611 21.185 -99.200 -91.000 TRP6 105 1.020 -31.099 -5.810 19.387 -99.200 -91.000 TYR 113 0.840 -20.596 -5.216 15.844 -99.200 -91.000 PHE 114 1.000 -26.113 -3.333 23.673 -99.200 -91.000 PHE 117 1.000 -25.013 5.225 26.393 -99.200 -91.000 TYR 136 0.840 -36.647 13.986 45.049 -99.200 -91.000 HIS 137 0.900 -31.084 13.375 52.355 -99.200 -91.000 HIS 146 0.900 -36.793 -0.027 31.497 -99.200 -91.000 PHE 161 1.000 -25.026 5.101 31.531 -99.200 -91.000 TRP 163 1.040 -24.037 1.423 34.669 -99.200 -91.000 TRP6 163 1.020 -25.713 2.782 35.682 -99.200 -91.000 TRP 174 1.040 -16.949 0.260 39.955 -99.200 -91.000 TRP6 174 1.020 -18.120 -0.481 38.015 -99.200 -91.000 PHE 182 1.000 -10.797 -11.236 51.779 -99.200 -91.000 TYR 183 0.840 -15.686 -10.886 49.687 -99.200 -91.000 HIS 190 0.900 -13.082 -14.637 31.944 -99.200 -91.000 TYR 205 0.840 -26.306 -4.679 44.428 -99.200 -91.000 TYR 207 0.840 -29.386 -7.496 39.214 -99.200 -91.000 PHE 225 1.000 -23.647 -8.262 39.241 -99.200 -91.000 HIS 228 0.900 -25.185 -1.005 37.135 -99.200 -91.000 PHE 229 1.000 -23.115 -3.040 39.543 -99.200 -91.000 TYR 234 0.840 -22.487 -8.020 26.774 -99.200 -91.000 TYR 253 0.840 -22.435 0.459 47.494 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d2zA1 LYS 6 HA 0.00 -0.13 0.18 -0.75 4.32 3.62 3d2zA1 LYS 6 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 3d2zA1 LYS 6 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 3d2zA1 LYS 6 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3d2zA1 LYS 6 HG3 0.00 0.02 0.01 -0.04 1.46 1.44 3d2zA1 LYS 6 HD2 0.00 -0.10 -0.12 -0.04 1.69 1.43 3d2zA1 LYS 6 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3d2zA1 LYS 6 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3d2zA1 LYS 6 HE3 -0.00 0.02 -0.19 -0.04 2.99 2.77 3d2zA1 GLY 7 H 0.00 0.07 -0.07 -0.55 8.43 7.89 3d2zA1 GLY 7 HA2 0.00 0.22 0.61 -0.51 4.01 4.33 3d2zA1 GLY 7 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 3d2zA1 ILE 8 H 0.00 0.25 -0.09 -0.55 8.25 7.86 3d2zA1 ILE 8 HA 0.01 0.45 1.14 -0.75 4.18 5.02 3d2zA1 ILE 8 HB -0.00 -0.00 0.13 -0.04 1.89 1.97 3d2zA1 ILE 8 HG12 0.00 -0.13 -0.17 -0.04 1.49 1.15 3d2zA1 ILE 8 HG13 0.00 0.02 -0.04 -0.04 1.21 1.16 3d2zA1 ILE 8 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3d2zA1 ILE 8 HD13 0.01 0.03 -0.04 -0.04 0.88 0.84 3d2zA1 VAL 9 H 0.00 0.52 0.22 -0.55 8.24 8.43 3d2zA1 VAL 9 HA -0.02 0.15 0.85 -0.75 4.13 4.36 3d2zA1 VAL 9 HB -0.01 -0.04 0.08 -0.04 2.12 2.11 3d2zA1 VAL 9 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.77 3d2zA1 VAL 9 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 3d2zA1 GLU 10 H -0.04 0.17 0.17 -0.55 8.60 8.36 3d2zA1 GLU 10 HA -0.07 0.04 0.69 -0.75 4.29 4.19 3d2zA1 GLU 10 HB2 -0.04 -0.02 0.17 -0.04 2.09 2.16 3d2zA1 GLU 10 HB3 -0.06 0.05 0.01 -0.04 1.99 1.95 3d2zA1 GLU 10 HG2 -0.03 0.02 0.06 -0.04 2.34 2.35 3d2zA1 GLU 10 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 3d2zA1 LYS 11 H -0.22 0.42 0.44 -0.55 8.42 8.50 3d2zA1 LYS 11 HA -0.20 0.17 0.84 -0.75 4.32 4.37 3d2zA1 LYS 11 HB2 -1.08 0.08 -0.11 -0.04 1.87 0.72 3d2zA1 LYS 11 HB3 -0.72 -0.04 0.05 -0.04 1.79 1.04 3d2zA1 LYS 11 HG2 -0.18 -0.02 -0.49 -0.04 1.46 0.74 3d2zA1 LYS 11 HG3 -0.24 -0.01 -0.15 -0.04 1.46 1.02 3d2zA1 LYS 11 HD2 -0.09 -0.01 -0.00 -0.04 1.69 1.54 3d2zA1 LYS 11 HD3 -0.12 0.02 0.08 -0.04 1.68 1.61 3d2zA1 LYS 11 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.78 3d2zA1 LYS 11 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 3d2zA1 GLU 12 H -0.19 0.16 0.11 -0.55 8.60 8.14 3d2zA1 GLU 12 HA -0.07 0.05 0.67 -0.75 4.29 4.18 3d2zA1 GLU 12 HB2 -0.04 0.02 0.09 -0.04 2.09 2.11 3d2zA1 GLU 12 HB3 -0.04 0.01 0.21 -0.04 1.99 2.13 3d2zA1 GLU 12 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 3d2zA1 GLU 12 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 3d2zA1 GLY 13 H -0.03 0.17 0.21 -0.55 8.43 8.24 3d2zA1 GLY 13 HA2 0.05 -0.02 0.33 -0.51 4.01 3.87 3d2zA1 GLY 13 HA3 0.13 0.13 0.58 -0.51 4.01 4.34 3d2zA1 TYR 14 H -0.13 0.38 -0.22 -0.55 8.29 7.77 3d2zA1 TYR 14 HA 0.00 0.03 0.43 -0.75 4.56 4.27 3d2zA1 TYR 14 HB2 0.00 -0.01 0.13 -0.04 3.06 3.15 3d2zA1 TYR 14 HB3 0.00 0.19 -0.06 -0.04 2.98 3.07 3d2zA1 TYR 14 HD2 0.00 0.07 -0.35 -0.04 7.15 6.83 3d2zA1 TYR 14 HE2 0.00 0.02 -0.12 -0.04 6.85 6.72 3d2zA1 GLN 15 H 0.16 0.23 0.20 -0.55 8.47 8.52 3d2zA1 GLN 15 HA -0.09 0.21 0.90 -0.75 4.36 4.63 3d2zA1 GLN 15 HB2 -0.01 0.05 0.02 -0.04 2.15 2.18 3d2zA1 GLN 15 HB3 -0.02 -0.01 -0.11 -0.04 2.02 1.84 3d2zA1 GLN 15 HG2 0.04 -0.04 -0.03 -0.04 2.40 2.33 3d2zA1 GLN 15 HG3 0.04 0.01 -0.25 -0.04 2.39 2.15 3d2zA1 GLN 15 HE21 0.01 0.00 -0.07 -0.04 6.97 6.88 3d2zA1 GLN 15 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.58 3d2zA1 LEU 16 H 0.02 0.42 0.25 -0.55 8.37 8.50 3d2zA1 LEU 16 HA 0.09 0.19 1.07 -0.75 4.35 4.95 3d2zA1 LEU 16 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 3d2zA1 LEU 16 HB3 0.06 0.06 -0.11 -0.04 1.64 1.62 3d2zA1 LEU 16 HG 0.30 -0.04 -0.38 -0.04 1.64 1.47 3d2zA1 LEU 16 HD13 0.14 0.01 -0.10 -0.04 0.93 0.95 3d2zA1 LEU 16 HD23 0.13 0.02 -0.02 -0.04 0.89 0.98 3d2zA1 ASP 17 H 0.04 0.22 0.19 -0.55 8.40 8.30 3d2zA1 ASP 17 HA 0.02 0.19 0.90 -0.75 4.63 4.98 3d2zA1 ASP 17 HB2 0.02 0.00 0.08 -0.04 2.71 2.77 3d2zA1 ASP 17 HB3 0.02 0.03 0.23 -0.04 2.70 2.93 3d2zA1 THR 18 H 0.01 0.87 0.36 -0.55 8.28 8.97 3d2zA1 THR 18 HA 0.01 0.26 1.00 -0.75 4.39 4.91 3d2zA1 THR 18 HB 0.01 0.03 0.13 -0.04 4.32 4.45 3d2zA1 THR 18 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 3d2zA1 ARG 19 H 0.01 0.03 -0.11 -0.55 8.46 7.84 3d2zA1 ARG 19 HA 0.00 0.16 0.43 -0.75 4.34 4.18 3d2zA1 ARG 19 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 3d2zA1 ARG 19 HB3 0.00 0.05 0.03 -0.04 1.80 1.84 3d2zA1 ARG 19 HG2 0.00 0.23 0.02 -0.04 1.67 1.87 3d2zA1 ARG 19 HG3 0.01 -0.20 0.02 -0.04 1.67 1.45 3d2zA1 ARG 19 HD2 0.01 -0.03 0.01 -0.04 3.22 3.16 3d2zA1 ARG 19 HD3 0.00 0.05 0.00 -0.04 3.22 3.23 3d2zA1 ARG 20 H 0.01 0.07 -0.20 -0.55 8.46 7.78 3d2zA1 ARG 20 HA 0.00 0.21 1.00 -0.75 4.34 4.80 3d2zA1 ARG 20 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 3d2zA1 ARG 20 HB3 0.00 0.02 -0.09 -0.04 1.80 1.68 3d2zA1 ARG 20 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.58 3d2zA1 ARG 20 HG3 0.00 0.07 0.01 -0.04 1.67 1.71 3d2zA1 ARG 20 HD2 0.00 0.00 -0.44 -0.04 3.22 2.74 3d2zA1 ARG 20 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.04 3d2zA1 GLN 21 H -0.00 0.23 0.09 -0.55 8.47 8.24 3d2zA1 GLN 21 HA -0.01 0.14 0.84 -0.75 4.36 4.58 3d2zA1 GLN 21 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 3d2zA1 GLN 21 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.99 3d2zA1 GLN 21 HG2 -0.00 0.05 -0.17 -0.04 2.40 2.24 3d2zA1 GLN 21 HG3 -0.00 -0.03 -0.45 -0.04 2.39 1.87 3d2zA1 GLN 21 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 3d2zA1 GLN 21 HE22 0.00 0.10 -0.04 -0.04 7.69 7.71 3d2zA1 ALA 22 H -0.02 0.15 0.09 -0.55 8.40 8.08 3d2zA1 ALA 22 HA -0.01 0.01 0.43 -0.75 4.34 4.01 3d2zA1 ALA 22 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 3d2zA1 GLN 23 H -0.02 0.07 0.17 -0.55 8.47 8.15 3d2zA1 GLN 23 HA -0.07 0.19 0.67 -0.75 4.36 4.40 3d2zA1 GLN 23 HB2 -0.00 -0.05 0.08 -0.04 2.15 2.14 3d2zA1 GLN 23 HB3 -0.02 0.05 0.08 -0.04 2.02 2.08 3d2zA1 GLN 23 HG2 -0.01 0.05 0.05 -0.04 2.40 2.45 3d2zA1 GLN 23 HG3 -0.01 -0.03 0.10 -0.04 2.39 2.41 3d2zA1 GLN 23 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 3d2zA1 GLN 23 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 3d2zA1 ALA 24 H -0.02 -0.02 -0.05 -0.55 8.40 7.76 3d2zA1 ALA 24 HA 0.02 0.17 0.53 -0.75 4.34 4.31 3d2zA1 ALA 24 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 3d2zA1 ALA 25 H -0.57 0.66 -0.05 -0.55 8.40 7.89 3d2zA1 ALA 25 HA -0.11 0.09 0.72 -0.75 4.34 4.29 3d2zA1 ALA 25 HB3 -0.12 0.00 -0.09 -0.04 1.41 1.15 3d2zA1 TYR 26 H 0.04 0.23 0.14 -0.55 8.29 8.15 3d2zA1 TYR 26 HA 0.04 0.18 0.82 -0.75 4.56 4.84 3d2zA1 TYR 26 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.93 3d2zA1 TYR 26 HB3 0.03 0.14 0.07 -0.04 2.98 3.18 3d2zA1 TYR 26 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.01 3d2zA1 TYR 26 HE2 -0.02 -0.07 -0.03 -0.04 6.85 6.69 3d2zA1 PRO 27 HA 0.12 -0.02 0.49 -0.51 4.44 4.52 3d2zA1 PRO 27 HB2 0.14 0.23 0.03 -0.04 2.28 2.64 3d2zA1 PRO 27 HB3 0.24 -0.06 0.17 -0.04 2.02 2.33 3d2zA1 PRO 27 HG2 0.28 0.35 0.08 -0.04 2.03 2.71 3d2zA1 PRO 27 HG3 0.26 -0.01 0.09 -0.04 2.03 2.32 3d2zA1 PRO 27 HD2 0.24 0.14 0.18 -0.04 3.68 4.20 3d2zA1 PRO 27 HD3 0.27 0.09 0.24 -0.04 3.65 4.21 3d2zA1 ARG 28 H 0.02 0.09 0.18 -0.55 8.46 8.20 3d2zA1 ARG 28 HA 0.03 0.16 0.73 -0.75 4.34 4.51 3d2zA1 ARG 28 HB2 -0.02 0.01 0.06 -0.04 1.90 1.91 3d2zA1 ARG 28 HB3 0.01 0.03 0.13 -0.04 1.80 1.92 3d2zA1 ARG 28 HG2 0.04 0.03 -0.00 -0.04 1.67 1.69 3d2zA1 ARG 28 HG3 0.03 -0.02 0.04 -0.04 1.67 1.68 3d2zA1 ARG 28 HD2 0.02 0.03 0.04 -0.04 3.22 3.27 3d2zA1 ARG 28 HD3 0.02 -0.01 0.03 -0.04 3.22 3.23 3d2zA1 ILE 29 H -0.11 0.01 -0.06 -0.55 8.25 7.54 3d2zA1 ILE 29 HA -0.10 0.21 0.82 -0.75 4.18 4.36 3d2zA1 ILE 29 HB -0.91 -0.04 0.05 -0.04 1.89 0.95 3d2zA1 ILE 29 HG12 -0.27 0.09 -0.20 -0.04 1.49 1.07 3d2zA1 ILE 29 HG13 -0.23 -0.03 -0.33 -0.04 1.21 0.58 3d2zA1 ILE 29 HG23 -0.22 -0.01 -0.27 -0.04 0.93 0.39 3d2zA1 ILE 29 HD13 -0.66 0.01 -0.12 -0.04 0.88 0.06 3d2zA1 LYS 30 H 0.00 0.51 0.23 -0.55 8.42 8.61 3d2zA1 LYS 30 HA 0.07 0.25 0.89 -0.75 4.32 4.77 3d2zA1 LYS 30 HB2 0.05 0.02 0.01 -0.04 1.87 1.91 3d2zA1 LYS 30 HB3 0.06 -0.04 0.06 -0.04 1.79 1.82 3d2zA1 LYS 30 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 3d2zA1 LYS 30 HG3 0.05 0.11 -0.32 -0.04 1.46 1.26 3d2zA1 LYS 30 HD2 0.02 -0.02 -0.59 -0.04 1.69 1.06 3d2zA1 LYS 30 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 3d2zA1 LYS 30 HE2 0.04 0.18 -0.12 -0.04 2.99 3.04 3d2zA1 LYS 30 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 3d2zA1 VAL 31 H 0.03 0.28 0.29 -0.55 8.24 8.29 3d2zA1 VAL 31 HA 0.06 0.32 1.07 -0.75 4.13 4.83 3d2zA1 VAL 31 HB 0.05 -0.03 0.01 -0.04 2.12 2.11 3d2zA1 VAL 31 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.63 3d2zA1 VAL 31 HG23 0.13 -0.01 -0.20 -0.04 0.95 0.83 3d2zA1 LEU 32 H 0.04 0.61 0.33 -0.55 8.37 8.81 3d2zA1 LEU 32 HA 0.05 0.11 1.07 -0.75 4.35 4.83 3d2zA1 LEU 32 HB2 0.07 0.00 -0.03 -0.04 1.64 1.65 3d2zA1 LEU 32 HB3 0.07 0.01 0.16 -0.04 1.64 1.84 3d2zA1 LEU 32 HG 0.05 -0.02 -0.25 -0.04 1.64 1.38 3d2zA1 LEU 32 HD13 0.05 0.03 -0.03 -0.04 0.93 0.94 3d2zA1 LEU 32 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 3d2zA1 VAL 33 H 0.04 0.71 0.36 -0.55 8.24 8.80 3d2zA1 VAL 33 HA -0.06 0.27 1.00 -0.75 4.13 4.59 3d2zA1 VAL 33 HB 0.16 -0.09 -0.04 -0.04 2.12 2.10 3d2zA1 VAL 33 HG13 -0.23 0.01 -0.33 -0.04 0.97 0.38 3d2zA1 VAL 33 HG23 0.08 0.02 -0.32 -0.04 0.95 0.69 3d2zA1 ILE 34 H -0.13 0.56 0.28 -0.55 8.25 8.41 3d2zA1 ILE 34 HA -0.14 0.23 0.99 -0.75 4.18 4.51 3d2zA1 ILE 34 HB -0.26 -0.01 0.12 -0.04 1.89 1.70 3d2zA1 ILE 34 HG12 0.06 0.11 -0.13 -0.04 1.49 1.50 3d2zA1 ILE 34 HG13 -0.26 0.00 -0.12 -0.04 1.21 0.79 3d2zA1 ILE 34 HG23 -0.72 -0.02 -0.11 -0.04 0.93 0.03 3d2zA1 ILE 34 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 3d2zA1 HIS 35 H -0.00 0.50 0.36 -0.55 8.41 8.73 3d2zA1 HIS 35 HA -0.08 0.08 0.88 -0.75 4.63 4.75 3d2zA1 HIS 35 HB2 0.01 -0.05 0.03 -0.04 3.26 3.20 3d2zA1 HIS 35 HB3 0.02 0.07 0.03 -0.04 3.20 3.28 3d2zA1 HIS 35 HD2 -0.09 0.09 -0.32 -0.04 6.97 6.60 3d2zA1 HIS 35 HE1 -1.07 0.11 -0.20 -0.04 7.75 6.54 3d2zA1 TYR 36 H -0.13 0.13 0.19 -0.55 8.29 7.93 3d2zA1 TYR 36 HA 0.14 0.36 0.67 -0.75 4.56 4.98 3d2zA1 TYR 36 HB2 0.10 -0.10 0.10 -0.04 3.06 3.12 3d2zA1 TYR 36 HB3 0.27 0.10 0.09 -0.04 2.98 3.39 3d2zA1 TYR 36 HD2 0.22 0.15 -0.23 -0.04 7.15 7.25 3d2zA1 TYR 36 HE2 0.25 0.09 -0.18 -0.04 6.85 6.97 3d2zA1 THR 37 H 0.18 0.31 0.32 -0.55 8.28 8.54 3d2zA1 THR 37 HA 0.10 0.16 0.42 -0.75 4.39 4.32 3d2zA1 THR 37 HB -0.01 -0.00 -0.00 -0.04 4.32 4.26 3d2zA1 THR 37 HG23 0.02 0.07 -0.31 -0.04 1.22 0.97 3d2zA1 ALA 38 H 0.02 0.14 -0.00 -0.55 8.40 8.01 3d2zA1 ALA 38 HA -0.19 0.11 0.32 -0.75 4.34 3.82 3d2zA1 ALA 38 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 3d2zA1 ASP 39 H -0.05 0.16 -0.11 -0.55 8.40 7.85 3d2zA1 ASP 39 HA -0.07 0.09 0.59 -0.75 4.63 4.49 3d2zA1 ASP 39 HB2 -0.05 0.23 -0.47 -0.04 2.71 2.38 3d2zA1 ASP 39 HB3 -0.05 -0.03 -0.17 -0.04 2.70 2.40 3d2zA1 ASP 40 H -0.04 0.13 0.10 -0.55 8.40 8.04 3d2zA1 ASP 40 HA -0.00 0.14 0.55 -0.75 4.63 4.56 3d2zA1 ASP 40 HB2 0.01 -0.01 0.15 -0.04 2.71 2.82 3d2zA1 ASP 40 HB3 -0.02 0.11 0.12 -0.04 2.70 2.87 3d2zA1 PHE 41 H 0.12 0.16 0.15 -0.55 8.34 8.22 3d2zA1 PHE 41 HA -0.11 0.12 0.32 -0.75 4.62 4.20 3d2zA1 PHE 41 HB2 -0.12 -0.02 0.16 -0.04 3.15 3.13 3d2zA1 PHE 41 HB3 -0.14 -0.02 0.12 -0.04 3.06 2.98 3d2zA1 PHE 41 HD2 -0.22 -0.05 -0.14 -0.04 7.28 6.83 3d2zA1 PHE 41 HE2 -0.56 0.07 -0.12 -0.04 7.38 6.73 3d2zA1 PHE 41 HZ -2.51 0.07 -0.06 -0.04 7.32 4.78 3d2zA1 ASP 42 H 0.07 0.06 -0.12 -0.55 8.40 7.86 3d2zA1 ASP 42 HA -0.08 0.14 0.28 -0.75 4.63 4.21 3d2zA1 ASP 42 HB2 0.01 -0.04 0.06 -0.04 2.71 2.69 3d2zA1 ASP 42 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 3d2zA1 SER 43 H -0.05 -0.01 -0.25 -0.55 8.46 7.60 3d2zA1 SER 43 HA -0.06 0.09 0.52 -0.75 4.49 4.28 3d2zA1 SER 43 HB2 -0.06 -0.02 0.04 -0.04 3.95 3.88 3d2zA1 SER 43 HB3 -0.05 0.08 -0.03 -0.04 3.93 3.89 3d2zA1 SER 44 H -0.12 0.53 -0.19 -0.55 8.46 8.13 3d2zA1 SER 44 HA -0.11 0.04 0.30 -0.75 4.49 3.97 3d2zA1 SER 44 HB2 -0.31 0.04 0.06 -0.04 3.95 3.70 3d2zA1 SER 44 HB3 -0.16 -0.01 -0.08 -0.04 3.93 3.64 3d2zA1 LEU 45 H -0.44 0.63 -0.15 -0.55 8.37 7.87 3d2zA1 LEU 45 HA -0.29 -0.00 0.19 -0.75 4.35 3.49 3d2zA1 LEU 45 HB2 -0.79 -0.01 0.03 -0.04 1.64 0.82 3d2zA1 LEU 45 HB3 -0.30 0.03 0.07 -0.04 1.64 1.40 3d2zA1 LEU 45 HG -0.14 0.04 -0.28 -0.04 1.64 1.22 3d2zA1 LEU 45 HD13 -0.21 -0.00 -0.08 -0.04 0.93 0.60 3d2zA1 LEU 45 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.62 3d2zA1 ALA 46 H -0.14 0.45 -0.11 -0.55 8.40 8.06 3d2zA1 ALA 46 HA -0.07 0.02 0.46 -0.75 4.34 4.00 3d2zA1 ALA 46 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.41 3d2zA1 THR 47 H -0.08 0.67 -0.10 -0.55 8.28 8.22 3d2zA1 THR 47 HA -0.04 -0.06 0.40 -0.75 4.39 3.95 3d2zA1 THR 47 HB -0.06 0.12 0.12 -0.04 4.32 4.45 3d2zA1 THR 47 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.05 3d2zA1 LEU 48 H -0.09 0.63 -0.04 -0.55 8.37 8.32 3d2zA1 LEU 48 HA -0.05 0.04 0.23 -0.75 4.35 3.82 3d2zA1 LEU 48 HB2 -0.11 0.06 -0.09 -0.04 1.64 1.46 3d2zA1 LEU 48 HB3 -0.08 -0.13 -0.02 -0.04 1.64 1.38 3d2zA1 LEU 48 HG -0.09 0.11 -0.09 -0.04 1.64 1.52 3d2zA1 LEU 48 HD13 -0.11 -0.03 -0.23 -0.04 0.93 0.52 3d2zA1 LEU 48 HD23 -0.07 -0.01 -0.25 -0.04 0.89 0.52 3d2zA1 THR 49 H -0.06 0.24 -0.65 -0.55 8.28 7.26 3d2zA1 THR 49 HA -0.07 0.21 0.99 -0.75 4.39 4.77 3d2zA1 THR 49 HB -0.05 -0.08 0.19 -0.04 4.32 4.34 3d2zA1 THR 49 HG23 -0.05 -0.01 -0.08 -0.04 1.22 1.03 3d2zA1 ASP 50 H -0.03 0.35 -0.03 -0.55 8.40 8.14 3d2zA1 ASP 50 HA -0.02 0.09 0.76 -0.75 4.63 4.70 3d2zA1 ASP 50 HB2 0.00 -0.21 0.25 -0.04 2.71 2.71 3d2zA1 ASP 50 HB3 -0.01 0.07 0.17 -0.04 2.70 2.88 3d2zA1 LYS 51 H 0.01 0.06 0.15 -0.55 8.42 8.09 3d2zA1 LYS 51 HA -0.03 0.29 0.73 -0.75 4.32 4.55 3d2zA1 LYS 51 HB2 0.04 0.01 0.16 -0.04 1.87 2.03 3d2zA1 LYS 51 HB3 -0.01 0.02 0.05 -0.04 1.79 1.82 3d2zA1 LYS 51 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 3d2zA1 LYS 51 HG3 0.06 0.01 -0.08 -0.04 1.46 1.41 3d2zA1 LYS 51 HD2 0.03 0.01 0.02 -0.04 1.69 1.70 3d2zA1 LYS 51 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3d2zA1 LYS 51 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3d2zA1 LYS 51 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 3d2zA1 GLN 52 H 0.08 0.02 -0.19 -0.55 8.47 7.83 3d2zA1 GLN 52 HA 0.27 0.20 0.93 -0.75 4.36 5.01 3d2zA1 GLN 52 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 3d2zA1 GLN 52 HB3 0.08 0.01 -0.00 -0.04 2.02 2.06 3d2zA1 GLN 52 HG2 0.05 -0.00 -0.01 -0.04 2.40 2.39 3d2zA1 GLN 52 HG3 0.09 0.05 -0.15 -0.04 2.39 2.34 3d2zA1 GLN 52 HE21 0.03 -0.00 0.00 -0.04 6.97 6.95 3d2zA1 GLN 52 HE22 0.05 0.03 -0.10 -0.04 7.69 7.62 3d2zA1 VAL 53 H 0.10 0.15 0.04 -0.55 8.24 7.98 3d2zA1 VAL 53 HA 0.32 0.18 0.90 -0.75 4.13 4.78 3d2zA1 VAL 53 HB 0.06 0.11 0.06 -0.04 2.12 2.31 3d2zA1 VAL 53 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.85 3d2zA1 VAL 53 HG23 0.03 -0.02 -0.13 -0.04 0.95 0.79 3d2zA1 SER 54 H 0.13 0.59 0.23 -0.55 8.46 8.87 3d2zA1 SER 54 HA -0.05 0.27 0.51 -0.75 4.49 4.47 3d2zA1 SER 54 HB2 -0.13 0.04 0.15 -0.04 3.95 3.97 3d2zA1 SER 54 HB3 -0.12 0.21 -0.03 -0.04 3.93 3.95 3d2zA1 SER 55 H -0.11 0.39 0.13 -0.55 8.46 8.32 3d2zA1 SER 55 HA -0.14 0.03 0.29 -0.75 4.49 3.92 3d2zA1 SER 55 HB2 -0.12 0.00 0.02 -0.04 3.95 3.81 3d2zA1 SER 55 HB3 -0.12 0.06 -0.24 -0.04 3.93 3.59 3d2zA1 HIS 56 H -0.05 0.28 0.27 -0.55 8.41 8.37 3d2zA1 HIS 56 HA -0.19 0.05 0.77 -0.75 4.63 4.51 3d2zA1 HIS 56 HB2 0.03 0.03 0.18 -0.04 3.26 3.46 3d2zA1 HIS 56 HB3 -0.33 0.02 0.06 -0.04 3.20 2.91 3d2zA1 HIS 56 HD2 -0.08 0.19 -0.43 -0.04 6.97 6.60 3d2zA1 HIS 56 HE1 0.09 0.06 0.18 -0.04 7.75 8.04 3d2zA1 TYR 57 H 0.16 0.40 0.31 -0.55 8.29 8.61 3d2zA1 TYR 57 HA 0.11 0.36 1.10 -0.75 4.56 5.37 3d2zA1 TYR 57 HB2 0.08 -0.10 0.07 -0.04 3.06 3.06 3d2zA1 TYR 57 HB3 0.10 0.04 -0.01 -0.04 2.98 3.07 3d2zA1 TYR 57 HD2 0.08 0.01 -0.18 -0.04 7.15 7.02 3d2zA1 TYR 57 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.76 3d2zA1 LEU 58 H 0.28 0.73 0.27 -0.55 8.37 9.11 3d2zA1 LEU 58 HA 0.12 0.28 0.76 -0.75 4.35 4.76 3d2zA1 LEU 58 HB2 -0.02 0.03 -0.09 -0.04 1.64 1.52 3d2zA1 LEU 58 HB3 0.08 -0.01 0.03 -0.04 1.64 1.71 3d2zA1 LEU 58 HG -0.01 -0.03 -0.36 -0.04 1.64 1.19 3d2zA1 LEU 58 HD13 -0.08 0.01 -0.19 -0.04 0.93 0.63 3d2zA1 LEU 58 HD23 -0.69 -0.01 -0.13 -0.04 0.89 0.02 3d2zA1 VAL 59 H 0.17 0.67 0.29 -0.55 8.24 8.82 3d2zA1 VAL 59 HA 0.29 0.17 0.93 -0.75 4.13 4.76 3d2zA1 VAL 59 HB 0.16 -0.11 0.16 -0.04 2.12 2.29 3d2zA1 VAL 59 HG13 0.13 0.08 -0.03 -0.04 0.97 1.12 3d2zA1 VAL 59 HG23 0.14 0.01 -0.14 -0.04 0.95 0.92 3d2zA1 PRO 60 HA 0.26 -0.00 0.53 -0.51 4.44 4.71 3d2zA1 PRO 60 HB2 0.00 0.01 -0.24 -0.04 2.28 2.01 3d2zA1 PRO 60 HB3 -0.26 -0.06 0.09 -0.04 2.02 1.75 3d2zA1 PRO 60 HG2 0.23 0.13 0.15 -0.04 2.03 2.49 3d2zA1 PRO 60 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 3d2zA1 PRO 60 HD2 0.24 0.13 0.23 -0.04 3.68 4.24 3d2zA1 PRO 60 HD3 0.46 0.19 0.40 -0.04 3.65 4.67 3d2zA1 ALA 61 H 0.07 0.03 0.16 -0.55 8.40 8.12 3d2zA1 ALA 61 HA 0.07 0.18 0.45 -0.75 4.34 4.28 3d2zA1 ALA 61 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3d2zA1 VAL 62 H 0.01 0.04 -0.24 -0.55 8.24 7.50 3d2zA1 VAL 62 HA 0.03 0.15 0.38 -0.75 4.13 3.93 3d2zA1 VAL 62 HB -0.01 -0.06 0.10 -0.04 2.12 2.10 3d2zA1 VAL 62 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 3d2zA1 VAL 62 HG23 -0.00 -0.03 -0.15 -0.04 0.95 0.72 3d2zA1 PRO 63 HA 0.11 0.05 0.40 -0.51 4.44 4.50 3d2zA1 PRO 63 HB2 0.08 -0.06 -0.01 -0.04 2.28 2.25 3d2zA1 PRO 63 HB3 0.15 0.19 0.03 -0.04 2.02 2.35 3d2zA1 PRO 63 HG2 0.07 0.08 0.03 -0.04 2.03 2.17 3d2zA1 PRO 63 HG3 0.12 0.07 0.02 -0.04 2.03 2.21 3d2zA1 PRO 63 HD2 0.04 0.08 -0.13 -0.04 3.68 3.63 3d2zA1 PRO 63 HD3 0.07 0.24 -0.31 -0.04 3.65 3.60 3d2zA1 PRO 64 HA -0.02 0.05 0.63 -0.51 4.44 4.59 3d2zA1 PRO 64 HB2 0.11 0.06 -0.03 -0.04 2.28 2.38 3d2zA1 PRO 64 HB3 0.05 -0.00 0.14 -0.04 2.02 2.17 3d2zA1 PRO 64 HG2 0.39 0.03 0.14 -0.04 2.03 2.55 3d2zA1 PRO 64 HG3 0.31 0.00 0.11 -0.04 2.03 2.41 3d2zA1 PRO 64 HD2 0.28 0.21 0.34 -0.04 3.68 4.47 3d2zA1 PRO 64 HD3 0.06 0.09 0.22 -0.04 3.65 3.98 3d2zA1 ARG 65 H -0.17 0.10 0.16 -0.55 8.46 7.99 3d2zA1 ARG 65 HA 0.02 0.34 0.59 -0.75 4.34 4.53 3d2zA1 ARG 65 HB2 -0.12 -0.05 0.01 -0.04 1.90 1.69 3d2zA1 ARG 65 HB3 -0.05 -0.05 -0.16 -0.04 1.80 1.50 3d2zA1 ARG 65 HG2 -0.03 0.01 -0.19 -0.04 1.67 1.41 3d2zA1 ARG 65 HG3 -0.05 -0.02 -0.05 -0.04 1.67 1.51 3d2zA1 ARG 65 HD2 -0.00 -0.02 -0.39 -0.04 3.22 2.77 3d2zA1 ARG 65 HD3 0.00 0.08 -0.22 -0.04 3.22 3.05 3d2zA1 TYR 66 H 0.13 0.63 0.31 -0.55 8.29 8.81 3d2zA1 TYR 66 HA -0.02 0.10 0.67 -0.75 4.56 4.56 3d2zA1 TYR 66 HB2 -0.04 0.09 0.02 -0.04 3.06 3.09 3d2zA1 TYR 66 HB3 -0.03 -0.03 0.08 -0.04 2.98 2.96 3d2zA1 TYR 66 HD2 -0.03 0.04 -0.13 -0.04 7.15 6.99 3d2zA1 TYR 66 HE2 0.00 -0.01 -0.10 -0.04 6.85 6.70 3d2zA1 ASN 67 H 0.07 0.18 0.13 -0.55 8.53 8.36 3d2zA1 ASN 67 HA 0.03 0.02 0.34 -0.75 4.76 4.39 3d2zA1 ASN 67 HB2 0.05 -0.06 -0.24 -0.04 2.88 2.59 3d2zA1 ASN 67 HB3 0.04 0.19 -0.06 -0.04 2.79 2.91 3d2zA1 ASN 67 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3d2zA1 ASN 67 HD22 0.00 0.04 -0.02 -0.04 7.74 7.71 3d2zA1 GLY 68 H 0.01 -0.11 -0.78 -0.55 8.43 6.99 3d2zA1 GLY 68 HA2 -0.01 -0.06 0.14 -0.51 4.01 3.57 3d2zA1 GLY 68 HA3 -0.00 0.09 0.58 -0.51 4.01 4.17 3d2zA1 LYS 69 H 0.04 0.37 0.11 -0.55 8.42 8.39 3d2zA1 LYS 69 HA 0.02 0.22 0.96 -0.75 4.32 4.76 3d2zA1 LYS 69 HB2 0.04 0.02 0.03 -0.04 1.87 1.92 3d2zA1 LYS 69 HB3 0.02 0.07 -0.09 -0.04 1.79 1.75 3d2zA1 LYS 69 HG2 0.01 0.04 -0.09 -0.04 1.46 1.37 3d2zA1 LYS 69 HG3 0.01 0.05 -0.42 -0.04 1.46 1.06 3d2zA1 LYS 69 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 3d2zA1 LYS 69 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 3d2zA1 LYS 69 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3d2zA1 LYS 69 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 3d2zA1 PRO 70 HA 0.07 0.14 0.26 -0.51 4.44 4.40 3d2zA1 PRO 70 HB2 0.06 0.02 -0.08 -0.04 2.28 2.24 3d2zA1 PRO 70 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 3d2zA1 PRO 70 HG2 0.02 0.03 0.12 -0.04 2.03 2.17 3d2zA1 PRO 70 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 3d2zA1 PRO 70 HD2 0.01 0.11 0.23 -0.04 3.68 4.00 3d2zA1 PRO 70 HD3 0.01 0.12 0.13 -0.04 3.65 3.87 3d2zA1 ARG 71 H 0.14 0.52 0.26 -0.55 8.46 8.82 3d2zA1 ARG 71 HA -0.05 0.12 0.81 -0.75 4.34 4.46 3d2zA1 ARG 71 HB2 -0.02 0.00 0.06 -0.04 1.90 1.90 3d2zA1 ARG 71 HB3 0.11 -0.03 0.20 -0.04 1.80 2.04 3d2zA1 ARG 71 HG2 -1.20 -0.06 -0.30 -0.04 1.67 0.07 3d2zA1 ARG 71 HG3 -0.56 0.07 -0.05 -0.04 1.67 1.08 3d2zA1 ARG 71 HD2 -0.45 -0.06 -0.04 -0.04 3.22 2.63 3d2zA1 ARG 71 HD3 -0.98 -0.01 -0.07 -0.04 3.22 2.12 3d2zA1 ILE 72 H -0.02 0.22 0.20 -0.55 8.25 8.10 3d2zA1 ILE 72 HA 0.39 0.16 1.00 -0.75 4.18 4.97 3d2zA1 ILE 72 HB 0.12 -0.01 0.02 -0.04 1.89 1.98 3d2zA1 ILE 72 HG12 0.15 -0.01 -0.09 -0.04 1.49 1.49 3d2zA1 ILE 72 HG13 0.09 0.02 -0.25 -0.04 1.21 1.02 3d2zA1 ILE 72 HG23 0.27 0.03 -0.14 -0.04 0.93 1.05 3d2zA1 ILE 72 HD13 0.02 0.01 -0.10 -0.04 0.88 0.78 3d2zA1 TRP 73 H 0.69 0.50 0.30 -0.55 7.97 8.92 3d2zA1 TRP 73 HA 0.09 0.10 0.69 -0.75 4.62 4.75 3d2zA1 TRP 73 HB2 0.17 0.08 0.18 -0.04 3.23 3.63 3d2zA1 TRP 73 HB3 0.07 0.03 -0.10 -0.04 3.23 3.19 3d2zA1 TRP 73 HD1 0.07 0.06 -0.05 -0.04 7.22 7.26 3d2zA1 TRP 73 HE1 0.11 -0.02 -0.04 -0.04 10.20 10.21 3d2zA1 TRP 73 HE3 0.20 0.03 0.01 -0.04 7.59 7.80 3d2zA1 TRP 73 HZ2 0.04 -0.03 -0.04 -0.04 7.44 7.37 3d2zA1 TRP 73 HZ3 -0.02 0.14 0.06 -0.04 7.13 7.26 3d2zA1 TRP 73 HH2 -0.06 -0.03 -0.00 -0.04 7.19 7.06 3d2zA1 GLN 74 H 0.06 0.19 0.20 -0.55 8.47 8.37 3d2zA1 GLN 74 HA -0.14 0.33 1.10 -0.75 4.36 4.89 3d2zA1 GLN 74 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 3d2zA1 GLN 74 HB3 -0.04 -0.06 0.12 -0.04 2.02 2.01 3d2zA1 GLN 74 HG2 -0.15 -0.06 -0.29 -0.04 2.40 1.86 3d2zA1 GLN 74 HG3 -0.59 0.24 0.15 -0.04 2.39 2.16 3d2zA1 GLN 74 HE21 0.02 -0.14 0.07 -0.04 6.97 6.88 3d2zA1 GLN 74 HE22 -0.09 0.37 0.13 -0.04 7.69 8.06 3d2zA1 LEU 75 H -0.13 0.41 0.15 -0.55 8.37 8.26 3d2zA1 LEU 75 HA -0.01 0.15 0.91 -0.75 4.35 4.64 3d2zA1 LEU 75 HB2 -0.09 0.23 -0.01 -0.04 1.64 1.73 3d2zA1 LEU 75 HB3 -0.05 0.00 0.04 -0.04 1.64 1.60 3d2zA1 LEU 75 HG -0.01 -0.02 -0.32 -0.04 1.64 1.25 3d2zA1 LEU 75 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 3d2zA1 LEU 75 HD23 0.09 -0.03 -0.39 -0.04 0.89 0.52 3d2zA1 VAL 76 H -0.15 0.19 0.24 -0.55 8.24 7.97 3d2zA1 VAL 76 HA -0.09 0.19 0.78 -0.75 4.13 4.26 3d2zA1 VAL 76 HB -0.49 -0.12 -0.14 -0.04 2.12 1.33 3d2zA1 VAL 76 HG13 -0.11 0.06 -0.30 -0.04 0.97 0.58 3d2zA1 VAL 76 HG23 -0.21 -0.01 -0.21 -0.04 0.95 0.48 3d2zA1 PRO 77 HA 0.02 0.06 0.55 -0.51 4.44 4.56 3d2zA1 PRO 77 HB2 0.03 -0.05 -0.02 -0.04 2.28 2.20 3d2zA1 PRO 77 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 3d2zA1 PRO 77 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 3d2zA1 PRO 77 HG3 -0.01 0.05 0.01 -0.04 2.03 2.04 3d2zA1 PRO 77 HD2 -0.02 0.10 0.14 -0.04 3.68 3.87 3d2zA1 PRO 77 HD3 -0.04 0.21 0.13 -0.04 3.65 3.91 3d2zA1 GLU 78 H 0.06 0.10 0.17 -0.55 8.60 8.38 3d2zA1 GLU 78 HA -0.14 0.13 0.22 -0.75 4.29 3.75 3d2zA1 GLU 78 HB2 0.13 -0.06 0.12 -0.04 2.09 2.24 3d2zA1 GLU 78 HB3 0.10 0.06 0.01 -0.04 1.99 2.11 3d2zA1 GLU 78 HG2 0.07 0.02 0.04 -0.04 2.34 2.43 3d2zA1 GLU 78 HG3 0.12 -0.04 0.11 -0.04 2.34 2.49 3d2zA1 GLN 79 H 0.06 -0.02 -0.21 -0.55 8.47 7.75 3d2zA1 GLN 79 HA 0.02 0.07 0.25 -0.75 4.36 3.95 3d2zA1 GLN 79 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 3d2zA1 GLN 79 HB3 0.06 -0.05 0.06 -0.04 2.02 2.05 3d2zA1 GLN 79 HG2 0.04 0.03 -0.18 -0.04 2.40 2.25 3d2zA1 GLN 79 HG3 0.03 -0.00 -0.13 -0.04 2.39 2.24 3d2zA1 GLN 79 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.93 3d2zA1 GLN 79 HE22 0.03 0.02 -0.01 -0.04 7.69 7.70 3d2zA1 GLU 80 H 0.08 0.37 -0.59 -0.55 8.60 7.92 3d2zA1 GLU 80 HA 0.04 0.11 0.87 -0.75 4.29 4.56 3d2zA1 GLU 80 HB2 0.03 0.10 -0.05 -0.04 2.09 2.14 3d2zA1 GLU 80 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 3d2zA1 GLU 80 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 3d2zA1 GLU 80 HG3 0.02 -0.09 -0.12 -0.04 2.34 2.10 3d2zA1 LEU 81 H 0.05 0.03 0.12 -0.55 8.37 8.02 3d2zA1 LEU 81 HA 0.21 0.26 0.67 -0.75 4.35 4.73 3d2zA1 LEU 81 HB2 0.15 0.08 -0.06 -0.04 1.64 1.77 3d2zA1 LEU 81 HB3 0.10 0.09 0.02 -0.04 1.64 1.81 3d2zA1 LEU 81 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 3d2zA1 LEU 81 HD13 0.24 -0.02 -0.32 -0.04 0.93 0.79 3d2zA1 LEU 81 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.84 3d2zA1 ALA 82 H 0.19 0.25 0.17 -0.55 8.40 8.46 3d2zA1 ALA 82 HA -0.13 0.20 0.70 -0.75 4.34 4.35 3d2zA1 ALA 82 HB3 -0.31 0.01 -0.24 -0.04 1.41 0.82 3d2zA1 TRP 83 H 0.10 0.22 -0.05 -0.55 7.97 7.69 3d2zA1 TRP 83 HA -0.04 0.03 0.62 -0.75 4.62 4.47 3d2zA1 TRP 83 HB2 -0.03 -0.01 0.12 -0.04 3.23 3.26 3d2zA1 TRP 83 HB3 -0.03 0.07 0.16 -0.04 3.23 3.39 3d2zA1 TRP 83 HD1 -0.02 -0.02 -0.37 -0.04 7.22 6.77 3d2zA1 TRP 83 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 3d2zA1 TRP 83 HE3 -0.02 0.24 -0.25 -0.04 7.59 7.52 3d2zA1 TRP 83 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.32 3d2zA1 TRP 83 HZ3 -0.01 0.18 0.04 -0.04 7.13 7.29 3d2zA1 TRP 83 HH2 -0.01 -0.04 -0.00 -0.04 7.19 7.10 3d2zA1 HIS 84 H -0.03 0.15 0.10 -0.55 8.41 8.09 3d2zA1 HIS 84 HA -0.07 0.28 1.07 -0.75 4.63 5.15 3d2zA1 HIS 84 HB2 -0.37 -0.03 -0.03 -0.04 3.26 2.79 3d2zA1 HIS 84 HB3 -0.09 0.22 -0.06 -0.04 3.20 3.23 3d2zA1 HIS 84 HD2 0.08 0.05 -0.07 -0.04 6.97 6.98 3d2zA1 HIS 84 HE1 0.08 0.05 -0.27 -0.04 7.75 7.56 3d2zA1 ALA 85 H -0.54 0.01 0.09 -0.55 8.40 7.41 3d2zA1 ALA 85 HA -0.26 0.16 0.35 -0.75 4.34 3.83 3d2zA1 ALA 85 HB3 -0.26 -0.01 -0.14 -0.04 1.41 0.97 3d2zA1 GLY 86 H -0.11 -0.06 -0.13 -0.55 8.43 7.59 3d2zA1 GLY 86 HA2 -0.10 0.01 0.20 -0.51 4.01 3.60 3d2zA1 GLY 86 HA3 0.00 0.14 0.42 -0.51 4.01 4.07 3d2zA1 ILE 87 H -0.02 0.11 0.11 -0.55 8.25 7.90 3d2zA1 ILE 87 HA -0.02 -0.03 0.64 -0.75 4.18 4.02 3d2zA1 ILE 87 HB 0.00 0.01 0.18 -0.04 1.89 2.04 3d2zA1 ILE 87 HG12 -0.03 0.02 0.07 -0.04 1.49 1.51 3d2zA1 ILE 87 HG13 -0.05 -0.07 0.08 -0.04 1.21 1.14 3d2zA1 ILE 87 HG23 0.01 0.01 -0.08 -0.04 0.93 0.82 3d2zA1 ILE 87 HD13 -0.02 0.01 0.03 -0.04 0.88 0.86 3d2zA1 SER 88 H 0.01 0.04 0.31 -0.55 8.46 8.27 3d2zA1 SER 88 HA 0.06 0.35 0.78 -0.75 4.49 4.93 3d2zA1 SER 88 HB2 0.06 0.01 -0.06 -0.04 3.95 3.92 3d2zA1 SER 88 HB3 0.07 0.18 -0.31 -0.04 3.93 3.83 3d2zA1 ALA 89 H 0.10 0.54 0.26 -0.55 8.40 8.76 3d2zA1 ALA 89 HA 0.07 0.30 0.81 -0.75 4.34 4.76 3d2zA1 ALA 89 HB3 0.06 -0.02 0.01 -0.04 1.41 1.41 3d2zA1 TRP 90 H 0.14 0.57 0.20 -0.55 7.97 8.33 3d2zA1 TRP 90 HA -0.12 0.35 0.67 -0.75 4.62 4.77 3d2zA1 TRP 90 HB2 -0.08 -0.02 -0.16 -0.04 3.23 2.92 3d2zA1 TRP 90 HB3 -0.07 -0.05 0.00 -0.04 3.23 3.07 3d2zA1 TRP 90 HD1 -0.10 -0.04 -0.12 -0.04 7.22 6.93 3d2zA1 TRP 90 HE1 -0.19 0.23 0.05 -0.04 10.20 10.25 3d2zA1 TRP 90 HE3 -0.28 0.19 0.06 -0.04 7.59 7.51 3d2zA1 TRP 90 HZ2 -0.34 0.12 0.02 -0.04 7.44 7.21 3d2zA1 TRP 90 HZ3 -1.41 -0.02 -0.12 -0.04 7.13 5.54 3d2zA1 TRP 90 HH2 -0.20 -0.09 -0.08 -0.04 7.19 6.78 3d2zA1 ARG 91 H -0.77 0.39 0.25 -0.55 8.46 7.78 3d2zA1 ARG 91 HA -0.48 0.10 0.33 -0.75 4.34 3.53 3d2zA1 ARG 91 HB2 -0.53 -0.04 -0.26 -0.04 1.90 1.04 3d2zA1 ARG 91 HB3 -0.32 0.02 0.22 -0.04 1.80 1.68 3d2zA1 ARG 91 HG2 -0.56 0.17 0.00 -0.04 1.67 1.23 3d2zA1 ARG 91 HG3 -1.26 -0.08 0.19 -0.04 1.67 0.47 3d2zA1 ARG 91 HD2 -0.98 0.13 0.09 -0.04 3.22 2.42 3d2zA1 ARG 91 HD3 -0.54 -0.10 -0.07 -0.04 3.22 2.47 3d2zA1 GLY 92 H -0.15 0.07 -0.27 -0.55 8.43 7.54 3d2zA1 GLY 92 HA2 -0.07 -0.06 0.25 -0.51 4.01 3.61 3d2zA1 GLY 92 HA3 -0.09 0.16 0.62 -0.51 4.01 4.19 3d2zA1 ALA 93 H -0.03 0.66 -0.29 -0.55 8.40 8.19 3d2zA1 ALA 93 HA 0.00 0.13 0.95 -0.75 4.34 4.67 3d2zA1 ALA 93 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3d2zA1 THR 94 H 0.01 0.21 0.17 -0.55 8.28 8.12 3d2zA1 THR 94 HA 0.03 0.26 0.70 -0.75 4.39 4.63 3d2zA1 THR 94 HB 0.01 -0.06 0.23 -0.04 4.32 4.46 3d2zA1 THR 94 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 3d2zA1 ARG 95 H 0.01 0.20 0.18 -0.55 8.46 8.30 3d2zA1 ARG 95 HA -0.01 0.02 0.38 -0.75 4.34 3.97 3d2zA1 ARG 95 HB2 0.01 0.22 -0.02 -0.04 1.90 2.07 3d2zA1 ARG 95 HB3 0.01 -0.06 0.25 -0.04 1.80 1.96 3d2zA1 ARG 95 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 3d2zA1 ARG 95 HG3 -0.00 -0.03 -0.03 -0.04 1.67 1.57 3d2zA1 ARG 95 HD2 0.01 0.05 -0.02 -0.04 3.22 3.22 3d2zA1 ARG 95 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 3d2zA1 LEU 96 H 0.00 0.16 -0.09 -0.55 8.37 7.89 3d2zA1 LEU 96 HA 0.03 0.16 -0.10 -0.75 4.35 3.68 3d2zA1 LEU 96 HB2 0.00 -0.02 -0.12 -0.04 1.64 1.47 3d2zA1 LEU 96 HB3 0.01 0.04 -0.14 -0.04 1.64 1.51 3d2zA1 LEU 96 HG 0.07 0.02 -0.24 -0.04 1.64 1.46 3d2zA1 LEU 96 HD13 0.09 0.03 -0.17 -0.04 0.93 0.84 3d2zA1 LEU 96 HD23 0.08 0.01 -0.49 -0.04 0.89 0.45 3d2zA1 ASN 97 H -0.04 0.04 -0.40 -0.55 8.53 7.59 3d2zA1 ASN 97 HA -0.06 0.04 0.53 -0.75 4.76 4.52 3d2zA1 ASN 97 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 3d2zA1 ASN 97 HB3 0.13 0.09 -0.04 -0.04 2.79 2.93 3d2zA1 ASN 97 HD21 -0.07 -0.13 0.05 -0.04 7.03 6.83 3d2zA1 ASN 97 HD22 -0.03 0.09 -0.02 -0.04 7.74 7.74 3d2zA1 ASP 98 H 0.04 0.40 -0.09 -0.55 8.40 8.20 3d2zA1 ASP 98 HA 0.07 -0.02 0.22 -0.75 4.63 4.14 3d2zA1 ASP 98 HB2 0.03 0.12 0.15 -0.04 2.71 2.98 3d2zA1 ASP 98 HB3 0.04 0.00 0.03 -0.04 2.70 2.72 3d2zA1 THR 99 H 0.04 0.09 -0.34 -0.55 8.28 7.53 3d2zA1 THR 99 HA 0.01 0.39 0.88 -0.75 4.39 4.91 3d2zA1 THR 99 HB 0.03 -0.07 0.21 -0.04 4.32 4.44 3d2zA1 THR 99 HG23 0.02 0.01 -0.08 -0.04 1.22 1.14 3d2zA1 SER 100 H 0.08 0.42 -0.13 -0.55 8.46 8.29 3d2zA1 SER 100 HA 0.04 0.18 1.07 -0.75 4.49 5.02 3d2zA1 SER 100 HB2 0.12 0.02 -0.03 -0.04 3.95 4.01 3d2zA1 SER 100 HB3 0.08 -0.05 -0.21 -0.04 3.93 3.70 3d2zA1 ILE 101 H 0.07 0.52 0.40 -0.55 8.25 8.68 3d2zA1 ILE 101 HA -0.03 0.17 0.89 -0.75 4.18 4.46 3d2zA1 ILE 101 HB 0.03 0.02 0.13 -0.04 1.89 2.02 3d2zA1 ILE 101 HG12 -0.49 0.01 0.06 -0.04 1.49 1.04 3d2zA1 ILE 101 HG13 -0.20 0.10 -0.20 -0.04 1.21 0.87 3d2zA1 ILE 101 HG23 0.11 -0.04 -0.20 -0.04 0.93 0.76 3d2zA1 ILE 101 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.86 3d2zA1 GLY 102 H 0.29 0.14 0.15 -0.55 8.43 8.46 3d2zA1 GLY 102 HA2 -0.20 0.30 0.98 -0.51 4.01 4.58 3d2zA1 GLY 102 HA3 -0.96 -0.02 0.30 -0.51 4.01 2.81 3d2zA1 ILE 103 H 0.05 0.68 0.28 -0.55 8.25 8.71 3d2zA1 ILE 103 HA 0.18 0.09 1.01 -0.75 4.18 4.71 3d2zA1 ILE 103 HB 0.04 0.03 0.09 -0.04 1.89 2.01 3d2zA1 ILE 103 HG12 0.12 -0.01 -0.13 -0.04 1.49 1.44 3d2zA1 ILE 103 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.05 3d2zA1 ILE 103 HG23 0.09 -0.02 -0.25 -0.04 0.93 0.71 3d2zA1 ILE 103 HD13 -0.06 0.01 -0.12 -0.04 0.88 0.68 3d2zA1 GLU 104 H 0.12 0.77 0.22 -0.55 8.60 9.16 3d2zA1 GLU 104 HA 0.14 0.08 0.79 -0.75 4.29 4.55 3d2zA1 GLU 104 HB2 0.03 0.11 0.17 -0.04 2.09 2.36 3d2zA1 GLU 104 HB3 0.04 -0.06 -0.17 -0.04 1.99 1.75 3d2zA1 GLU 104 HG2 -0.10 -0.03 -0.27 -0.04 2.34 1.89 3d2zA1 GLU 104 HG3 -0.08 0.01 -0.16 -0.04 2.34 2.07 3d2zA1 LEU 105 H 0.17 0.48 0.09 -0.55 8.37 8.56 3d2zA1 LEU 105 HA 0.16 0.17 0.97 -0.75 4.35 4.89 3d2zA1 LEU 105 HB2 0.32 -0.02 0.11 -0.04 1.64 2.01 3d2zA1 LEU 105 HB3 0.26 0.04 0.00 -0.04 1.64 1.91 3d2zA1 LEU 105 HG 0.10 0.06 -0.05 -0.04 1.64 1.70 3d2zA1 LEU 105 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.06 3d2zA1 LEU 105 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 3d2zA1 GLU 106 H 0.14 0.60 0.17 -0.55 8.60 8.96 3d2zA1 GLU 106 HA 0.06 -0.02 0.61 -0.75 4.29 4.18 3d2zA1 GLU 106 HB2 0.13 0.07 0.13 -0.04 2.09 2.37 3d2zA1 GLU 106 HB3 0.09 -0.07 0.19 -0.04 1.99 2.16 3d2zA1 GLU 106 HG2 0.01 0.05 -0.12 -0.04 2.34 2.24 3d2zA1 GLU 106 HG3 0.03 0.15 -0.03 -0.04 2.34 2.45 3d2zA1 ASN 107 H 0.01 0.18 0.38 -0.55 8.53 8.55 3d2zA1 ASN 107 HA -0.16 0.13 0.51 -0.75 4.76 4.50 3d2zA1 ASN 107 HB2 -0.10 0.16 -0.25 -0.04 2.88 2.65 3d2zA1 ASN 107 HB3 -0.01 -0.08 -0.01 -0.04 2.79 2.64 3d2zA1 ASN 107 HD21 -1.01 0.25 -0.30 -0.04 7.03 5.93 3d2zA1 ASN 107 HD22 -0.84 -0.00 -0.00 -0.04 7.74 6.85 3d2zA1 ARG 108 H -0.23 0.24 0.11 -0.55 8.46 8.03 3d2zA1 ARG 108 HA -0.18 0.05 0.36 -0.75 4.34 3.81 3d2zA1 ARG 108 HB2 -0.14 -0.04 0.03 -0.04 1.90 1.72 3d2zA1 ARG 108 HB3 -0.17 0.09 0.02 -0.04 1.80 1.70 3d2zA1 ARG 108 HG2 -0.17 0.06 -0.17 -0.04 1.67 1.35 3d2zA1 ARG 108 HG3 -0.12 -0.04 -0.08 -0.04 1.67 1.39 3d2zA1 ARG 108 HD2 -0.08 0.07 -0.20 -0.04 3.22 2.96 3d2zA1 ARG 108 HD3 -0.08 -0.02 -0.11 -0.04 3.22 2.97 3d2zA1 GLY 109 H -0.44 0.04 -0.06 -0.55 8.43 7.41 3d2zA1 GLY 109 HA2 -0.87 0.02 0.26 -0.51 4.01 2.92 3d2zA1 GLY 109 HA3 -0.82 0.15 0.72 -0.51 4.01 3.55 3d2zA1 TRP 110 H -0.63 0.15 0.16 -0.55 7.97 7.11 3d2zA1 TRP 110 HA -0.35 0.35 1.13 -0.75 4.62 5.00 3d2zA1 TRP 110 HB2 -0.61 0.07 -0.16 -0.04 3.23 2.49 3d2zA1 TRP 110 HB3 -2.02 -0.07 -0.17 -0.04 3.23 0.93 3d2zA1 TRP 110 HD1 -0.07 -0.05 -0.06 -0.04 7.22 7.00 3d2zA1 TRP 110 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 3d2zA1 TRP 110 HE3 -0.14 -0.02 -0.61 -0.04 7.59 6.78 3d2zA1 TRP 110 HZ2 0.01 0.03 -0.03 -0.04 7.44 7.41 3d2zA1 TRP 110 HZ3 -0.05 -0.12 -0.09 -0.04 7.13 6.83 3d2zA1 TRP 110 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 3d2zA1 GLN 111 H 0.21 0.66 0.29 -0.55 8.47 9.08 3d2zA1 GLN 111 HA 0.16 0.08 0.46 -0.75 4.36 4.30 3d2zA1 GLN 111 HB2 0.03 -0.01 -0.11 -0.04 2.15 2.02 3d2zA1 GLN 111 HB3 0.07 0.04 -0.13 -0.04 2.02 1.96 3d2zA1 GLN 111 HG2 -0.08 -0.04 0.06 -0.04 2.40 2.30 3d2zA1 GLN 111 HG3 -0.23 0.28 0.06 -0.04 2.39 2.47 3d2zA1 GLN 111 HE21 -0.11 -0.07 -0.08 -0.04 6.97 6.67 3d2zA1 GLN 111 HE22 -0.19 0.11 -0.05 -0.04 7.69 7.52 3d2zA1 LYS 112 H 0.30 0.16 0.06 -0.55 8.42 8.38 3d2zA1 LYS 112 HA 0.09 0.12 0.37 -0.75 4.32 4.14 3d2zA1 LYS 112 HB2 0.14 0.04 0.10 -0.04 1.87 2.11 3d2zA1 LYS 112 HB3 0.06 -0.14 -0.12 -0.04 1.79 1.55 3d2zA1 LYS 112 HG2 -0.02 0.07 -0.29 -0.04 1.46 1.18 3d2zA1 LYS 112 HG3 0.08 -0.01 -0.17 -0.04 1.46 1.31 3d2zA1 LYS 112 HD2 0.15 -0.00 -0.02 -0.04 1.69 1.78 3d2zA1 LYS 112 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3d2zA1 LYS 112 HE2 -0.15 0.02 -0.05 -0.04 2.99 2.77 3d2zA1 LYS 112 HE3 -0.07 0.01 -0.06 -0.04 2.99 2.83 3d2zA1 SER 113 H 0.09 0.47 0.01 -0.55 8.46 8.49 3d2zA1 SER 113 HA 0.11 0.12 0.81 -0.75 4.49 4.78 3d2zA1 SER 113 HB2 0.20 0.04 -0.11 -0.04 3.95 4.03 3d2zA1 SER 113 HB3 0.66 0.11 0.18 -0.04 3.93 4.83 3d2zA1 ALA 114 H 0.06 0.19 0.04 -0.55 8.40 8.15 3d2zA1 ALA 114 HA 0.04 0.05 0.30 -0.75 4.34 3.98 3d2zA1 ALA 114 HB3 0.07 0.09 0.28 -0.04 1.41 1.80 3d2zA1 GLY 115 H 0.03 0.08 -0.17 -0.55 8.43 7.81 3d2zA1 GLY 115 HA2 -0.00 0.01 0.23 -0.51 4.01 3.75 3d2zA1 GLY 115 HA3 -0.01 0.14 0.38 -0.51 4.01 4.01 3d2zA1 VAL 116 H -0.06 0.10 -0.87 -0.55 8.24 6.86 3d2zA1 VAL 116 HA -0.18 0.14 0.70 -0.75 4.13 4.04 3d2zA1 VAL 116 HB -0.47 0.08 0.07 -0.04 2.12 1.76 3d2zA1 VAL 116 HG13 -0.54 0.00 -0.17 -0.04 0.97 0.23 3d2zA1 VAL 116 HG23 -0.10 0.06 -0.10 -0.04 0.95 0.77 3d2zA1 LYS 117 H -0.19 0.20 0.07 -0.55 8.42 7.96 3d2zA1 LYS 117 HA -0.09 0.02 0.20 -0.75 4.32 3.70 3d2zA1 LYS 117 HB2 -0.27 0.00 0.10 -0.04 1.87 1.66 3d2zA1 LYS 117 HB3 -0.19 0.02 0.16 -0.04 1.79 1.74 3d2zA1 LYS 117 HG2 -0.79 0.02 -0.19 -0.04 1.46 0.46 3d2zA1 LYS 117 HG3 -0.94 -0.05 -0.14 -0.04 1.46 0.29 3d2zA1 LYS 117 HD2 -0.52 -0.00 -0.03 -0.04 1.69 1.10 3d2zA1 LYS 117 HD3 -0.50 0.02 -0.05 -0.04 1.68 1.11 3d2zA1 LYS 117 HE2 -2.93 -0.02 -0.10 -0.04 2.99 -0.09 3d2zA1 LYS 117 HE3 -1.96 -0.02 -0.08 -0.04 2.99 0.89 3d2zA1 TYR 118 H 0.12 0.49 0.50 -0.55 8.29 8.85 3d2zA1 TYR 118 HA 0.13 0.08 0.71 -0.75 4.56 4.73 3d2zA1 TYR 118 HB2 0.06 0.02 0.22 -0.04 3.06 3.31 3d2zA1 TYR 118 HB3 0.08 0.06 0.00 -0.04 2.98 3.07 3d2zA1 TYR 118 HD2 0.07 -0.04 0.09 -0.04 7.15 7.23 3d2zA1 TYR 118 HE2 0.04 0.05 0.05 -0.04 6.85 6.95 3d2zA1 PHE 119 H 0.46 0.15 0.18 -0.55 8.34 8.58 3d2zA1 PHE 119 HA 0.21 0.24 0.90 -0.75 4.62 5.21 3d2zA1 PHE 119 HB2 0.19 -0.00 0.04 -0.04 3.15 3.34 3d2zA1 PHE 119 HB3 0.16 0.04 -0.07 -0.04 3.06 3.14 3d2zA1 PHE 119 HD2 0.21 0.03 -0.13 -0.04 7.28 7.35 3d2zA1 PHE 119 HE2 0.30 -0.01 -0.12 -0.04 7.38 7.51 3d2zA1 PHE 119 HZ 0.20 0.02 -0.07 -0.04 7.32 7.43 3d2zA1 ALA 120 H 0.16 0.31 0.21 -0.55 8.40 8.53 3d2zA1 ALA 120 HA 0.02 0.19 0.80 -0.75 4.34 4.59 3d2zA1 ALA 120 HB3 -0.11 -0.04 0.08 -0.04 1.41 1.30 3d2zA1 PRO 121 HA 0.09 0.10 0.36 -0.51 4.44 4.48 3d2zA1 PRO 121 HB2 0.02 0.07 -0.06 -0.04 2.28 2.28 3d2zA1 PRO 121 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3d2zA1 PRO 121 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.99 3d2zA1 PRO 121 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 3d2zA1 PRO 121 HD2 -0.04 0.03 0.21 -0.04 3.68 3.84 3d2zA1 PRO 121 HD3 0.01 0.24 0.27 -0.04 3.65 4.13 3d2zA1 PHE 122 H 0.29 0.24 0.16 -0.55 8.34 8.48 3d2zA1 PHE 122 HA 0.01 0.06 0.71 -0.75 4.62 4.65 3d2zA1 PHE 122 HB2 -0.11 0.05 0.17 -0.04 3.15 3.21 3d2zA1 PHE 122 HB3 -0.05 0.02 0.02 -0.04 3.06 3.01 3d2zA1 PHE 122 HD2 0.07 0.04 -0.08 -0.04 7.28 7.26 3d2zA1 PHE 122 HE2 0.19 -0.02 -0.10 -0.04 7.38 7.41 3d2zA1 PHE 122 HZ 0.33 0.05 0.02 -0.04 7.32 7.68 3d2zA1 GLU 123 H 0.05 0.16 0.24 -0.55 8.60 8.50 3d2zA1 GLU 123 HA 0.01 0.13 0.51 -0.75 4.29 4.19 3d2zA1 GLU 123 HB2 0.03 0.17 0.29 -0.04 2.09 2.54 3d2zA1 GLU 123 HB3 0.01 -0.11 0.12 -0.04 1.99 1.97 3d2zA1 GLU 123 HG2 -0.01 0.02 0.13 -0.04 2.34 2.44 3d2zA1 GLU 123 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 3d2zA1 PRO 124 HA -0.03 0.10 0.52 -0.51 4.44 4.51 3d2zA1 PRO 124 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.32 3d2zA1 PRO 124 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 3d2zA1 PRO 124 HG2 -0.01 0.04 0.12 -0.04 2.03 2.14 3d2zA1 PRO 124 HG3 -0.02 0.09 0.15 -0.04 2.03 2.21 3d2zA1 PRO 124 HD2 -0.00 0.06 0.26 -0.04 3.68 3.96 3d2zA1 PRO 124 HD3 0.00 0.25 0.27 -0.04 3.65 4.14 3d2zA1 ALA 125 H 0.00 0.12 -0.15 -0.55 8.40 7.83 3d2zA1 ALA 125 HA 0.00 0.07 0.36 -0.75 4.34 4.02 3d2zA1 ALA 125 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3d2zA1 GLN 126 H 0.03 0.28 -0.32 -0.55 8.47 7.92 3d2zA1 GLN 126 HA 0.06 0.12 0.55 -0.75 4.36 4.34 3d2zA1 GLN 126 HB2 0.08 0.17 0.22 -0.04 2.15 2.57 3d2zA1 GLN 126 HB3 0.11 0.00 0.14 -0.04 2.02 2.24 3d2zA1 GLN 126 HG2 0.13 -0.07 -0.07 -0.04 2.40 2.35 3d2zA1 GLN 126 HG3 0.12 0.25 0.01 -0.04 2.39 2.73 3d2zA1 GLN 126 HE21 0.15 0.27 -0.01 -0.04 6.97 7.34 3d2zA1 GLN 126 HE22 0.14 0.13 -0.27 -0.04 7.69 7.65 3d2zA1 ILE 127 H -0.00 0.37 -0.01 -0.55 8.25 8.05 3d2zA1 ILE 127 HA -0.07 0.02 0.40 -0.75 4.18 3.78 3d2zA1 ILE 127 HB -0.09 0.06 0.16 -0.04 1.89 1.98 3d2zA1 ILE 127 HG12 -0.05 0.16 0.01 -0.04 1.49 1.57 3d2zA1 ILE 127 HG13 -0.19 0.01 -0.01 -0.04 1.21 0.98 3d2zA1 ILE 127 HG23 -0.19 -0.00 -0.07 -0.04 0.93 0.63 3d2zA1 ILE 127 HD13 -0.29 -0.01 -0.05 -0.04 0.88 0.48 3d2zA1 GLN 128 H -0.03 0.60 -0.00 -0.55 8.47 8.49 3d2zA1 GLN 128 HA -0.03 0.00 0.38 -0.75 4.36 3.96 3d2zA1 GLN 128 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 3d2zA1 GLN 128 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 3d2zA1 GLN 128 HG2 -0.02 0.05 -0.06 -0.04 2.40 2.32 3d2zA1 GLN 128 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 3d2zA1 GLN 128 HE21 -0.03 0.01 0.01 -0.04 6.97 6.92 3d2zA1 GLN 128 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 3d2zA1 ALA 129 H 0.01 0.32 -0.47 -0.55 8.40 7.71 3d2zA1 ALA 129 HA 0.01 0.08 0.69 -0.75 4.34 4.36 3d2zA1 ALA 129 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 3d2zA1 LEU 130 H 0.00 0.47 0.01 -0.55 8.37 8.31 3d2zA1 LEU 130 HA -0.01 -0.05 0.34 -0.75 4.35 3.87 3d2zA1 LEU 130 HB2 0.03 -0.03 0.05 -0.04 1.64 1.64 3d2zA1 LEU 130 HB3 -0.02 0.07 0.19 -0.04 1.64 1.84 3d2zA1 LEU 130 HG -0.02 0.03 -0.26 -0.04 1.64 1.36 3d2zA1 LEU 130 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 3d2zA1 LEU 130 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 3d2zA1 ILE 131 H -0.03 0.60 -0.11 -0.55 8.25 8.15 3d2zA1 ILE 131 HA -0.03 -0.01 0.32 -0.75 4.18 3.70 3d2zA1 ILE 131 HB -0.03 0.12 0.07 -0.04 1.89 2.01 3d2zA1 ILE 131 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.39 3d2zA1 ILE 131 HG13 -0.06 -0.05 -0.01 -0.04 1.21 1.05 3d2zA1 ILE 131 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3d2zA1 ILE 131 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 3d2zA1 PRO 132 HA -0.02 0.02 0.33 -0.51 4.44 4.25 3d2zA1 PRO 132 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 3d2zA1 PRO 132 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 3d2zA1 PRO 132 HG2 -0.01 0.06 0.13 -0.04 2.03 2.17 3d2zA1 PRO 132 HG3 -0.02 -0.03 0.10 -0.04 2.03 2.04 3d2zA1 PRO 132 HD2 -0.02 0.38 -0.37 -0.04 3.68 3.63 3d2zA1 PRO 132 HD3 -0.02 0.12 0.07 -0.04 3.65 3.78 3d2zA1 LEU 133 H -0.05 0.39 -0.25 -0.55 8.37 7.91 3d2zA1 LEU 133 HA -0.10 0.01 0.46 -0.75 4.35 3.97 3d2zA1 LEU 133 HB2 -0.11 0.03 0.07 -0.04 1.64 1.60 3d2zA1 LEU 133 HB3 -0.11 0.09 0.13 -0.04 1.64 1.71 3d2zA1 LEU 133 HG -0.36 -0.01 -0.21 -0.04 1.64 1.01 3d2zA1 LEU 133 HD13 -0.37 -0.02 -0.01 -0.04 0.93 0.49 3d2zA1 LEU 133 HD23 -0.59 -0.01 -0.09 -0.04 0.89 0.16 3d2zA1 ALA 134 H -0.05 0.70 0.06 -0.55 8.40 8.56 3d2zA1 ALA 134 HA -0.03 -0.06 0.35 -0.75 4.34 3.85 3d2zA1 ALA 134 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3d2zA1 LYS 135 H -0.02 0.49 -0.40 -0.55 8.42 7.93 3d2zA1 LYS 135 HA 0.00 0.07 0.37 -0.75 4.32 4.01 3d2zA1 LYS 135 HB2 -0.02 0.08 0.11 -0.04 1.87 2.00 3d2zA1 LYS 135 HB3 -0.01 -0.07 -0.00 -0.04 1.79 1.67 3d2zA1 LYS 135 HG2 0.01 0.05 -0.04 -0.04 1.46 1.44 3d2zA1 LYS 135 HG3 -0.00 0.18 -0.02 -0.04 1.46 1.57 3d2zA1 LYS 135 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 3d2zA1 LYS 135 HD3 -0.01 -0.08 -0.05 -0.04 1.68 1.51 3d2zA1 LYS 135 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 3d2zA1 LYS 135 HE3 0.02 0.21 0.02 -0.04 2.99 3.20 3d2zA1 ASP 136 H -0.04 0.51 -0.01 -0.55 8.40 8.31 3d2zA1 ASP 136 HA -0.06 0.01 0.50 -0.75 4.63 4.33 3d2zA1 ASP 136 HB2 -0.07 0.15 0.23 -0.04 2.71 2.99 3d2zA1 ASP 136 HB3 -0.06 -0.08 -0.00 -0.04 2.70 2.51 3d2zA1 ILE 137 H -0.05 0.52 -0.18 -0.55 8.25 7.99 3d2zA1 ILE 137 HA -0.06 0.01 0.35 -0.75 4.18 3.73 3d2zA1 ILE 137 HB 0.02 0.09 0.07 -0.04 1.89 2.03 3d2zA1 ILE 137 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.37 3d2zA1 ILE 137 HG13 -0.09 0.24 0.02 -0.04 1.21 1.34 3d2zA1 ILE 137 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.93 3d2zA1 ILE 137 HD13 -0.17 -0.03 -0.13 -0.04 0.88 0.51 3d2zA1 ILE 138 H 0.01 0.55 -0.06 -0.55 8.25 8.20 3d2zA1 ILE 138 HA 0.07 -0.05 0.40 -0.75 4.18 3.85 3d2zA1 ILE 138 HB 0.02 0.11 0.15 -0.04 1.89 2.14 3d2zA1 ILE 138 HG12 0.08 -0.07 -0.04 -0.04 1.49 1.42 3d2zA1 ILE 138 HG13 0.05 0.02 0.09 -0.04 1.21 1.33 3d2zA1 ILE 138 HG23 0.06 0.04 -0.10 -0.04 0.93 0.89 3d2zA1 ILE 138 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.86 3d2zA1 ALA 139 H -0.05 0.50 -0.18 -0.55 8.40 8.12 3d2zA1 ALA 139 HA -0.13 0.03 0.46 -0.75 4.34 3.94 3d2zA1 ALA 139 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 3d2zA1 ARG 140 H -0.19 0.52 -0.15 -0.55 8.46 8.09 3d2zA1 ARG 140 HA -0.26 -0.01 0.44 -0.75 4.34 3.75 3d2zA1 ARG 140 HB2 -0.30 0.03 0.15 -0.04 1.90 1.74 3d2zA1 ARG 140 HB3 -0.65 0.09 0.18 -0.04 1.80 1.38 3d2zA1 ARG 140 HG2 -1.38 -0.01 -0.11 -0.04 1.67 0.13 3d2zA1 ARG 140 HG3 -0.38 -0.03 0.05 -0.04 1.67 1.27 3d2zA1 ARG 140 HD2 -0.20 -0.06 -0.01 -0.04 3.22 2.91 3d2zA1 ARG 140 HD3 -0.19 -0.02 0.01 -0.04 3.22 2.98 3d2zA1 TYR 141 H -0.11 0.42 -0.17 -0.55 8.29 7.88 3d2zA1 TYR 141 HA 0.07 0.14 0.76 -0.75 4.56 4.77 3d2zA1 TYR 141 HB2 0.04 0.01 -0.03 -0.04 3.06 3.04 3d2zA1 TYR 141 HB3 0.07 0.18 0.14 -0.04 2.98 3.33 3d2zA1 TYR 141 HD2 0.03 0.05 -0.05 -0.04 7.15 7.14 3d2zA1 TYR 141 HE2 0.02 -0.05 -0.05 -0.04 6.85 6.72 3d2zA1 HIS 142 H -0.17 0.25 -0.35 -0.55 8.41 7.60 3d2zA1 HIS 142 HA 0.07 0.06 0.32 -0.75 4.63 4.33 3d2zA1 HIS 142 HB2 0.11 0.12 0.12 -0.04 3.26 3.57 3d2zA1 HIS 142 HB3 0.08 -0.08 0.20 -0.04 3.20 3.36 3d2zA1 HIS 142 HD2 0.09 0.01 -0.13 -0.04 6.97 6.90 3d2zA1 HIS 142 HE1 0.04 -0.09 0.03 -0.04 7.75 7.69 3d2zA1 ILE 143 H 0.12 0.23 -0.05 -0.55 8.25 8.00 3d2zA1 ILE 143 HA 0.13 0.15 0.48 -0.75 4.18 4.18 3d2zA1 ILE 143 HB 0.10 -0.10 -0.02 -0.04 1.89 1.83 3d2zA1 ILE 143 HG12 0.16 0.17 -0.30 -0.04 1.49 1.48 3d2zA1 ILE 143 HG13 0.18 -0.01 -0.12 -0.04 1.21 1.22 3d2zA1 ILE 143 HG23 0.10 0.07 -0.21 -0.04 0.93 0.85 3d2zA1 ILE 143 HD13 0.13 -0.05 -0.37 -0.04 0.88 0.55 3d2zA1 LYS 144 H 0.10 0.21 0.19 -0.55 8.42 8.36 3d2zA1 LYS 144 HA 0.12 0.20 0.68 -0.75 4.32 4.56 3d2zA1 LYS 144 HB2 0.08 -0.03 0.08 -0.04 1.87 1.95 3d2zA1 LYS 144 HB3 0.11 -0.02 0.09 -0.04 1.79 1.93 3d2zA1 LYS 144 HG2 0.10 0.13 -0.09 -0.04 1.46 1.56 3d2zA1 LYS 144 HG3 0.07 0.05 0.09 -0.04 1.46 1.64 3d2zA1 LYS 144 HD2 0.09 -0.05 0.03 -0.04 1.69 1.72 3d2zA1 LYS 144 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 3d2zA1 LYS 144 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 3d2zA1 LYS 144 HE3 0.04 -0.03 0.03 -0.04 2.99 2.98 3d2zA1 PRO 145 HA 0.11 0.05 0.11 -0.51 4.44 4.20 3d2zA1 PRO 145 HB2 0.00 -0.01 -0.14 -0.04 2.28 2.10 3d2zA1 PRO 145 HB3 0.17 0.09 -0.30 -0.04 2.02 1.93 3d2zA1 PRO 145 HG2 0.38 0.05 0.02 -0.04 2.03 2.44 3d2zA1 PRO 145 HG3 0.19 0.12 0.03 -0.04 2.03 2.32 3d2zA1 PRO 145 HD2 0.23 0.09 0.15 -0.04 3.68 4.10 3d2zA1 PRO 145 HD3 0.16 0.19 0.23 -0.04 3.65 4.20 3d2zA1 GLU 146 H -0.05 0.17 -0.18 -0.55 8.60 8.00 3d2zA1 GLU 146 HA -0.02 0.03 0.48 -0.75 4.29 4.02 3d2zA1 GLU 146 HB2 -0.19 0.07 0.11 -0.04 2.09 2.05 3d2zA1 GLU 146 HB3 -0.24 -0.05 0.07 -0.04 1.99 1.73 3d2zA1 GLU 146 HG2 0.02 0.05 -0.30 -0.04 2.34 2.07 3d2zA1 GLU 146 HG3 -0.11 0.10 -0.11 -0.04 2.34 2.18 3d2zA1 ASN 147 H 0.08 0.54 -0.55 -0.55 8.53 8.05 3d2zA1 ASN 147 HA 0.20 0.15 0.79 -0.75 4.76 5.15 3d2zA1 ASN 147 HB2 0.10 0.08 0.18 -0.04 2.88 3.20 3d2zA1 ASN 147 HB3 0.11 -0.02 0.31 -0.04 2.79 3.15 3d2zA1 ASN 147 HD21 0.05 0.01 -0.06 -0.04 7.03 6.99 3d2zA1 ASN 147 HD22 0.08 -0.02 0.05 -0.04 7.74 7.80 3d2zA1 VAL 148 H 0.07 0.43 -0.07 -0.55 8.24 8.12 3d2zA1 VAL 148 HA 0.06 0.15 0.90 -0.75 4.13 4.49 3d2zA1 VAL 148 HB 0.18 -0.02 0.21 -0.04 2.12 2.45 3d2zA1 VAL 148 HG13 0.28 -0.01 -0.13 -0.04 0.97 1.07 3d2zA1 VAL 148 HG23 0.12 -0.01 -0.05 -0.04 0.95 0.97 3d2zA1 VAL 149 H -0.04 0.62 0.23 -0.55 8.24 8.49 3d2zA1 VAL 149 HA -0.32 0.25 1.04 -0.75 4.13 4.34 3d2zA1 VAL 149 HB -0.71 -0.09 0.04 -0.04 2.12 1.31 3d2zA1 VAL 149 HG13 -1.06 -0.00 -0.32 -0.04 0.97 -0.45 3d2zA1 VAL 149 HG23 -0.43 0.01 -0.24 -0.04 0.95 0.25 3d2zA1 ALA 150 H -0.25 0.14 0.16 -0.55 8.40 7.91 3d2zA1 ALA 150 HA 0.04 0.17 0.85 -0.75 4.34 4.65 3d2zA1 ALA 150 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 3d2zA1 HIS 151 H -0.11 0.52 0.28 -0.55 8.41 8.55 3d2zA1 HIS 151 HA -0.17 0.04 0.39 -0.75 4.63 4.13 3d2zA1 HIS 151 HB2 -0.47 0.09 0.05 -0.04 3.26 2.88 3d2zA1 HIS 151 HB3 -0.11 -0.03 0.11 -0.04 3.20 3.13 3d2zA1 HIS 151 HD2 0.01 -0.07 0.06 -0.04 6.97 6.92 3d2zA1 HIS 151 HE1 0.11 -0.00 -0.04 -0.04 7.75 7.78 3d2zA1 ALA 152 H -0.02 0.47 -0.23 -0.55 8.40 8.07 3d2zA1 ALA 152 HA -0.05 0.05 0.17 -0.75 4.34 3.76 3d2zA1 ALA 152 HB3 0.03 -0.04 -0.25 -0.04 1.41 1.12 3d2zA1 ASP 153 H -0.07 0.11 -0.39 -0.55 8.40 7.51 3d2zA1 ASP 153 HA 0.14 0.02 0.33 -0.75 4.63 4.37 3d2zA1 ASP 153 HB2 -0.53 0.17 0.09 -0.04 2.71 2.40 3d2zA1 ASP 153 HB3 -1.05 0.07 0.00 -0.04 2.70 1.68 3d2zA1 ILE 154 H -0.07 0.30 -0.50 -0.55 8.25 7.42 3d2zA1 ILE 154 HA 0.12 0.38 0.88 -0.75 4.18 4.81 3d2zA1 ILE 154 HB 0.06 -0.16 -0.06 -0.04 1.89 1.68 3d2zA1 ILE 154 HG12 0.09 0.34 0.01 -0.04 1.49 1.88 3d2zA1 ILE 154 HG13 0.08 -0.09 -0.26 -0.04 1.21 0.90 3d2zA1 ILE 154 HG23 -0.41 0.03 -0.20 -0.04 0.93 0.31 3d2zA1 ILE 154 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.63 3d2zA1 ALA 155 H 0.03 0.21 -0.10 -0.55 8.40 7.99 3d2zA1 ALA 155 HA 0.05 0.13 0.74 -0.75 4.34 4.51 3d2zA1 ALA 155 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 3d2zA1 PRO 156 HA 0.11 0.22 0.19 -0.51 4.44 4.45 3d2zA1 PRO 156 HB2 0.13 -0.06 -0.07 -0.04 2.28 2.25 3d2zA1 PRO 156 HB3 0.21 0.05 0.03 -0.04 2.02 2.27 3d2zA1 PRO 156 HG2 0.25 -0.01 0.06 -0.04 2.03 2.30 3d2zA1 PRO 156 HG3 0.30 0.22 -0.01 -0.04 2.03 2.50 3d2zA1 PRO 156 HD2 0.11 0.02 0.05 -0.04 3.68 3.82 3d2zA1 PRO 156 HD3 0.12 0.19 -0.38 -0.04 3.65 3.54 3d2zA1 GLN 157 H 0.06 0.10 -0.32 -0.55 8.47 7.77 3d2zA1 GLN 157 HA 0.05 0.10 0.51 -0.75 4.36 4.27 3d2zA1 GLN 157 HB2 0.04 0.02 -0.00 -0.04 2.15 2.17 3d2zA1 GLN 157 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 3d2zA1 GLN 157 HG2 0.05 0.03 -0.00 -0.04 2.40 2.44 3d2zA1 GLN 157 HG3 0.04 -0.03 0.01 -0.04 2.39 2.37 3d2zA1 GLN 157 HE21 0.05 0.23 0.09 -0.04 6.97 7.30 3d2zA1 GLN 157 HE22 0.06 0.06 -0.03 -0.04 7.69 7.75 3d2zA1 ARG 158 H 0.02 0.48 -0.15 -0.55 8.46 8.25 3d2zA1 ARG 158 HA 0.03 0.15 0.77 -0.75 4.34 4.54 3d2zA1 ARG 158 HB2 -0.03 0.10 0.01 -0.04 1.90 1.93 3d2zA1 ARG 158 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 3d2zA1 ARG 158 HG2 0.02 -0.00 -0.22 -0.04 1.67 1.43 3d2zA1 ARG 158 HG3 0.02 -0.07 -0.10 -0.04 1.67 1.48 3d2zA1 ARG 158 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3d2zA1 ARG 158 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.13 3d2zA1 LYS 159 H -0.03 0.45 0.15 -0.55 8.42 8.44 3d2zA1 LYS 159 HA 0.00 0.16 1.02 -0.75 4.32 4.75 3d2zA1 LYS 159 HB2 -0.37 0.09 -0.13 -0.04 1.87 1.41 3d2zA1 LYS 159 HB3 -0.30 -0.16 -0.01 -0.04 1.79 1.27 3d2zA1 LYS 159 HG2 -0.24 -0.06 -0.34 -0.04 1.46 0.78 3d2zA1 LYS 159 HG3 -1.16 0.08 -0.09 -0.04 1.46 0.24 3d2zA1 LYS 159 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.53 3d2zA1 LYS 159 HD3 -0.02 0.20 0.03 -0.04 1.68 1.84 3d2zA1 LYS 159 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 3d2zA1 LYS 159 HE3 0.08 0.06 -0.07 -0.04 2.99 3.01 3d2zA1 ASP 160 H 0.10 0.05 0.17 -0.55 8.40 8.18 3d2zA1 ASP 160 HA 0.12 0.30 0.94 -0.75 4.63 5.23 3d2zA1 ASP 160 HB2 0.50 -0.02 0.06 -0.04 2.71 3.21 3d2zA1 ASP 160 HB3 0.54 -0.05 -0.01 -0.04 2.70 3.14 3d2zA1 ASP 161 H -0.12 0.01 0.12 -0.55 8.40 7.86 3d2zA1 ASP 161 HA -0.37 0.02 0.24 -0.75 4.63 3.76 3d2zA1 ASP 161 HB2 -0.68 -0.07 0.11 -0.04 2.71 2.03 3d2zA1 ASP 161 HB3 -1.83 0.05 0.14 -0.04 2.70 1.01 3d2zA1 PRO 162 HA -0.20 -0.10 0.26 -0.51 4.44 3.89 3d2zA1 PRO 162 HB2 -0.40 0.05 0.03 -0.04 2.28 1.92 3d2zA1 PRO 162 HB3 -0.35 0.02 -0.15 -0.04 2.02 1.50 3d2zA1 PRO 162 HG2 -0.76 0.13 -0.02 -0.04 2.03 1.34 3d2zA1 PRO 162 HG3 -0.89 0.04 -0.05 -0.04 2.03 1.09 3d2zA1 PRO 162 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 3d2zA1 PRO 162 HD3 -0.13 0.07 0.54 -0.04 3.65 4.10 3d2zA1 GLY 163 H 0.01 0.35 0.09 -0.55 8.43 8.34 3d2zA1 GLY 163 HA2 -0.25 0.14 0.34 -0.51 4.01 3.73 3d2zA1 GLY 163 HA3 -0.22 -0.02 0.39 -0.51 4.01 3.66 3d2zA1 PRO 164 HA -0.06 0.40 0.38 -0.51 4.44 4.65 3d2zA1 PRO 164 HB2 -0.03 0.08 0.02 -0.04 2.28 2.30 3d2zA1 PRO 164 HB3 -0.44 0.03 0.14 -0.04 2.02 1.70 3d2zA1 PRO 164 HG2 -0.32 -0.02 0.03 -0.04 2.03 1.67 3d2zA1 PRO 164 HG3 -0.65 0.04 0.05 -0.04 2.03 1.44 3d2zA1 PRO 164 HD2 -1.80 0.03 0.17 -0.04 3.68 2.04 3d2zA1 PRO 164 HD3 -0.90 0.14 0.18 -0.04 3.65 3.04 3d2zA1 LEU 165 H -0.01 0.06 -0.30 -0.55 8.37 7.57 3d2zA1 LEU 165 HA 0.08 0.16 0.58 -0.75 4.35 4.42 3d2zA1 LEU 165 HB2 0.27 0.05 -0.12 -0.04 1.64 1.80 3d2zA1 LEU 165 HB3 0.19 -0.08 0.05 -0.04 1.64 1.76 3d2zA1 LEU 165 HG 0.13 -0.04 -0.13 -0.04 1.64 1.55 3d2zA1 LEU 165 HD13 0.22 -0.02 -0.35 -0.04 0.93 0.74 3d2zA1 LEU 165 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 3d2zA1 PHE 166 H 0.11 0.37 -0.32 -0.55 8.34 7.95 3d2zA1 PHE 166 HA -0.77 0.06 0.66 -0.75 4.62 3.81 3d2zA1 PHE 166 HB2 -0.64 0.05 -0.01 -0.04 3.15 2.50 3d2zA1 PHE 166 HB3 -0.53 0.12 0.00 -0.04 3.06 2.61 3d2zA1 PHE 166 HD2 -2.26 -0.03 -0.19 -0.04 7.28 4.76 3d2zA1 PHE 166 HE2 -1.37 0.00 -0.15 -0.04 7.38 5.82 3d2zA1 PHE 166 HZ -0.64 0.00 -0.13 -0.04 7.32 6.52 3d2zA1 PRO 167 HA -0.31 0.10 0.28 -0.51 4.44 4.00 3d2zA1 PRO 167 HB2 -0.39 -0.11 0.18 -0.04 2.28 1.92 3d2zA1 PRO 167 HB3 -0.31 0.06 0.11 -0.04 2.02 1.83 3d2zA1 PRO 167 HG2 -0.87 0.02 0.08 -0.04 2.03 1.22 3d2zA1 PRO 167 HG3 -0.49 0.03 0.09 -0.04 2.03 1.62 3d2zA1 PRO 167 HD2 -2.39 0.07 0.09 -0.04 3.68 1.41 3d2zA1 PRO 167 HD3 -0.75 0.19 0.30 -0.04 3.65 3.35 3d2zA1 TRP 168 H -0.10 0.54 0.28 -0.55 7.97 8.14 3d2zA1 TRP 168 HA -0.13 0.08 0.36 -0.75 4.62 4.18 3d2zA1 TRP 168 HB2 -0.00 0.11 0.19 -0.04 3.23 3.49 3d2zA1 TRP 168 HB3 0.08 0.07 0.03 -0.04 3.23 3.37 3d2zA1 TRP 168 HD1 -0.19 0.22 0.15 -0.04 7.22 7.36 3d2zA1 TRP 168 HE1 -0.44 -0.05 -0.07 -0.04 10.20 9.60 3d2zA1 TRP 168 HE3 0.06 0.05 -0.04 -0.04 7.59 7.62 3d2zA1 TRP 168 HZ2 -0.50 -0.11 -0.14 -0.04 7.44 6.65 3d2zA1 TRP 168 HZ3 0.02 0.00 -0.23 -0.04 7.13 6.88 3d2zA1 TRP 168 HH2 -0.24 0.09 -0.37 -0.04 7.19 6.63 3d2zA1 GLN 169 H -0.41 0.09 -0.11 -0.55 8.47 7.49 3d2zA1 GLN 169 HA -1.15 0.18 0.31 -0.75 4.36 2.94 3d2zA1 GLN 169 HB2 -1.78 0.09 0.07 -0.04 2.15 0.50 3d2zA1 GLN 169 HB3 -0.52 -0.05 0.08 -0.04 2.02 1.48 3d2zA1 GLN 169 HG2 -0.43 -0.02 -0.27 -0.04 2.40 1.64 3d2zA1 GLN 169 HG3 -1.14 0.04 0.00 -0.04 2.39 1.26 3d2zA1 GLN 169 HE21 0.12 -0.03 -0.02 -0.04 6.97 7.00 3d2zA1 GLN 169 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3d2zA1 GLN 170 H -0.30 0.08 -0.13 -0.55 8.47 7.57 3d2zA1 GLN 170 HA -0.17 0.02 0.38 -0.75 4.36 3.84 3d2zA1 GLN 170 HB2 -0.18 -0.05 0.09 -0.04 2.15 1.97 3d2zA1 GLN 170 HB3 -0.24 0.13 0.05 -0.04 2.02 1.92 3d2zA1 GLN 170 HG2 -0.13 0.05 -0.17 -0.04 2.40 2.11 3d2zA1 GLN 170 HG3 -0.11 -0.03 0.03 -0.04 2.39 2.23 3d2zA1 GLN 170 HE21 -0.11 -0.04 -0.01 -0.04 6.97 6.77 3d2zA1 GLN 170 HE22 -0.10 0.02 -0.05 -0.04 7.69 7.52 3d2zA1 LEU 171 H -0.20 0.26 -0.62 -0.55 8.37 7.27 3d2zA1 LEU 171 HA -0.08 0.00 0.38 -0.75 4.35 3.90 3d2zA1 LEU 171 HB2 -0.02 0.22 0.10 -0.04 1.64 1.90 3d2zA1 LEU 171 HB3 0.03 0.05 -0.01 -0.04 1.64 1.67 3d2zA1 LEU 171 HG -0.30 -0.00 -0.04 -0.04 1.64 1.25 3d2zA1 LEU 171 HD13 -0.33 -0.02 -0.13 -0.04 0.93 0.41 3d2zA1 LEU 171 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.65 3d2zA1 ALA 172 H -0.09 0.31 -0.09 -0.55 8.40 7.98 3d2zA1 ALA 172 HA 0.13 0.17 0.29 -0.75 4.34 4.18 3d2zA1 ALA 172 HB3 0.09 0.02 -0.01 -0.04 1.41 1.47 3d2zA1 GLN 173 H -0.08 0.41 -0.19 -0.55 8.47 8.06 3d2zA1 GLN 173 HA 0.02 -0.01 0.38 -0.75 4.36 3.99 3d2zA1 GLN 173 HB2 -0.06 0.26 0.08 -0.04 2.15 2.38 3d2zA1 GLN 173 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 3d2zA1 GLN 173 HG2 -0.02 -0.06 0.04 -0.04 2.40 2.33 3d2zA1 GLN 173 HG3 -0.05 -0.00 0.03 -0.04 2.39 2.33 3d2zA1 GLN 173 HE21 -0.09 -0.07 -0.07 -0.04 6.97 6.70 3d2zA1 GLN 173 HE22 -0.07 -0.01 -0.05 -0.04 7.69 7.52 3d2zA1 GLN 174 H 0.00 0.35 -0.92 -0.55 8.47 7.36 3d2zA1 GLN 174 HA 0.01 0.11 0.76 -0.75 4.36 4.49 3d2zA1 GLN 174 HB2 -0.00 0.12 0.07 -0.04 2.15 2.30 3d2zA1 GLN 174 HB3 -0.00 -0.07 0.13 -0.04 2.02 2.04 3d2zA1 GLN 174 HG2 -0.04 0.10 -0.06 -0.04 2.40 2.36 3d2zA1 GLN 174 HG3 -0.04 -0.06 -0.02 -0.04 2.39 2.23 3d2zA1 GLN 174 HE21 -0.03 -0.06 -0.06 -0.04 6.97 6.78 3d2zA1 GLN 174 HE22 -0.04 0.05 -0.06 -0.04 7.69 7.59 3d2zA1 GLY 175 H 0.06 0.48 -0.21 -0.55 8.43 8.21 3d2zA1 GLY 175 HA2 0.10 0.01 0.30 -0.51 4.01 3.91 3d2zA1 GLY 175 HA3 0.07 -0.01 0.45 -0.51 4.01 4.00 3d2zA1 ILE 176 H 0.08 0.38 -0.20 -0.55 8.25 7.96 3d2zA1 ILE 176 HA 0.11 0.12 0.89 -0.75 4.18 4.54 3d2zA1 ILE 176 HB 0.06 0.04 0.03 -0.04 1.89 1.98 3d2zA1 ILE 176 HG12 0.05 0.03 -0.22 -0.04 1.49 1.31 3d2zA1 ILE 176 HG13 0.04 0.17 -0.33 -0.04 1.21 1.05 3d2zA1 ILE 176 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.79 3d2zA1 ILE 176 HD13 0.00 -0.03 -0.05 -0.04 0.88 0.76 3d2zA1 GLY 177 H 0.16 0.12 -0.05 -0.55 8.43 8.11 3d2zA1 GLY 177 HA2 0.18 0.12 0.44 -0.51 4.01 4.23 3d2zA1 GLY 177 HA3 0.30 0.13 0.42 -0.51 4.01 4.35 3d2zA1 ALA 178 H 0.16 0.30 0.09 -0.55 8.40 8.40 3d2zA1 ALA 178 HA 0.17 0.03 0.35 -0.75 4.34 4.14 3d2zA1 ALA 178 HB3 -0.31 -0.02 -0.11 -0.04 1.41 0.93 3d2zA1 TRP 179 H 0.59 0.18 0.09 -0.55 7.97 8.27 3d2zA1 TRP 179 HA 0.29 0.08 0.37 -0.75 4.62 4.61 3d2zA1 TRP 179 HB2 0.25 0.18 -0.21 -0.04 3.23 3.40 3d2zA1 TRP 179 HB3 0.19 -0.05 -0.03 -0.04 3.23 3.30 3d2zA1 TRP 179 HD1 0.12 0.05 -0.10 -0.04 7.22 7.26 3d2zA1 TRP 179 HE1 0.10 -0.10 -0.01 -0.04 10.20 10.16 3d2zA1 TRP 179 HE3 0.32 0.24 0.04 -0.04 7.59 8.15 3d2zA1 TRP 179 HZ2 0.11 -0.08 0.02 -0.04 7.44 7.45 3d2zA1 TRP 179 HZ3 0.09 0.22 0.06 -0.04 7.13 7.46 3d2zA1 TRP 179 HH2 0.12 0.02 0.01 -0.04 7.19 7.30 3d2zA1 PRO 180 HA 0.06 0.09 0.28 -0.51 4.44 4.36 3d2zA1 PRO 180 HB2 -0.08 0.02 -0.06 -0.04 2.28 2.11 3d2zA1 PRO 180 HB3 -0.14 0.05 -0.05 -0.04 2.02 1.83 3d2zA1 PRO 180 HG2 -0.39 -0.02 -0.04 -0.04 2.03 1.54 3d2zA1 PRO 180 HG3 -0.41 0.07 0.04 -0.04 2.03 1.69 3d2zA1 PRO 180 HD2 -1.58 0.12 0.15 -0.04 3.68 2.33 3d2zA1 PRO 180 HD3 -0.52 0.16 0.11 -0.04 3.65 3.35 3d2zA1 ASP 181 H 0.04 0.15 0.16 -0.55 8.40 8.20 3d2zA1 ASP 181 HA 0.11 0.17 0.75 -0.75 4.63 4.91 3d2zA1 ASP 181 HB2 0.04 -0.04 0.19 -0.04 2.71 2.86 3d2zA1 ASP 181 HB3 0.05 -0.11 0.10 -0.04 2.70 2.70 3d2zA1 ALA 182 H 0.11 0.24 0.16 -0.55 8.40 8.37 3d2zA1 ALA 182 HA 0.08 0.13 0.27 -0.75 4.34 4.07 3d2zA1 ALA 182 HB3 0.10 0.04 0.09 -0.04 1.41 1.60 3d2zA1 GLN 183 H 0.06 0.10 -0.14 -0.55 8.47 7.95 3d2zA1 GLN 183 HA 0.05 0.08 0.34 -0.75 4.36 4.08 3d2zA1 GLN 183 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 3d2zA1 GLN 183 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 3d2zA1 GLN 183 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 3d2zA1 GLN 183 HG3 0.04 0.02 0.04 -0.04 2.39 2.45 3d2zA1 GLN 183 HE21 0.07 0.04 0.09 -0.04 6.97 7.13 3d2zA1 GLN 183 HE22 0.05 0.05 0.05 -0.04 7.69 7.80 3d2zA1 ARG 184 H 0.06 0.13 -0.31 -0.55 8.46 7.79 3d2zA1 ARG 184 HA 0.11 0.06 0.35 -0.75 4.34 4.10 3d2zA1 ARG 184 HB2 0.09 0.09 0.13 -0.04 1.90 2.17 3d2zA1 ARG 184 HB3 0.22 0.05 0.05 -0.04 1.80 2.08 3d2zA1 ARG 184 HG2 0.01 -0.09 0.04 -0.04 1.67 1.59 3d2zA1 ARG 184 HG3 0.03 0.09 0.04 -0.04 1.67 1.79 3d2zA1 ARG 184 HD2 -0.09 -0.06 -0.10 -0.04 3.22 2.93 3d2zA1 ARG 184 HD3 -0.09 0.02 -0.03 -0.04 3.22 3.08 3d2zA1 VAL 185 H 0.09 0.42 -0.15 -0.55 8.24 8.05 3d2zA1 VAL 185 HA 0.12 0.14 0.45 -0.75 4.13 4.09 3d2zA1 VAL 185 HB 0.05 0.11 0.12 -0.04 2.12 2.36 3d2zA1 VAL 185 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 3d2zA1 VAL 185 HG23 -0.04 0.04 -0.06 -0.04 0.95 0.86 3d2zA1 ASN 186 H 0.09 0.51 -0.19 -0.55 8.53 8.39 3d2zA1 ASN 186 HA 0.04 -0.02 0.37 -0.75 4.76 4.40 3d2zA1 ASN 186 HB2 0.06 0.08 0.14 -0.04 2.88 3.12 3d2zA1 ASN 186 HB3 0.08 0.25 0.21 -0.04 2.79 3.29 3d2zA1 ASN 186 HD21 0.03 -0.02 -0.00 -0.04 7.03 6.99 3d2zA1 ASN 186 HD22 0.04 0.01 0.01 -0.04 7.74 7.75 3d2zA1 PHE 187 H 0.19 0.51 -0.07 -0.55 8.34 8.42 3d2zA1 PHE 187 HA -0.08 -0.02 0.47 -0.75 4.62 4.24 3d2zA1 PHE 187 HB2 -0.09 -0.02 0.11 -0.04 3.15 3.11 3d2zA1 PHE 187 HB3 -0.15 0.17 0.19 -0.04 3.06 3.23 3d2zA1 PHE 187 HD2 -0.57 0.02 -0.03 -0.04 7.28 6.66 3d2zA1 PHE 187 HE2 -0.32 -0.01 -0.03 -0.04 7.38 6.98 3d2zA1 PHE 187 HZ -0.16 -0.01 -0.02 -0.04 7.32 7.08 3d2zA1 TYR 188 H 0.20 0.49 -0.21 -0.55 8.29 8.21 3d2zA1 TYR 188 HA -0.24 0.04 0.33 -0.75 4.56 3.94 3d2zA1 TYR 188 HB2 0.01 0.14 0.22 -0.04 3.06 3.39 3d2zA1 TYR 188 HB3 -0.04 -0.09 0.10 -0.04 2.98 2.90 3d2zA1 TYR 188 HD2 0.04 0.10 -0.00 -0.04 7.15 7.25 3d2zA1 TYR 188 HE2 0.08 -0.03 -0.05 -0.04 6.85 6.80 3d2zA1 LEU 189 H 0.02 0.39 -0.29 -0.55 8.37 7.95 3d2zA1 LEU 189 HA -0.01 0.04 0.50 -0.75 4.35 4.13 3d2zA1 LEU 189 HB2 -0.00 0.18 0.18 -0.04 1.64 1.96 3d2zA1 LEU 189 HB3 -0.02 -0.14 -0.02 -0.04 1.64 1.42 3d2zA1 LEU 189 HG -0.01 0.03 -0.04 -0.04 1.64 1.58 3d2zA1 LEU 189 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.84 3d2zA1 LEU 189 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.64 3d2zA1 ALA 190 H -0.13 0.37 -0.22 -0.55 8.40 7.87 3d2zA1 ALA 190 HA -0.18 0.06 0.29 -0.75 4.34 3.76 3d2zA1 ALA 190 HB3 -0.14 0.04 0.03 -0.04 1.41 1.29 3d2zA1 GLY 191 H -0.05 0.12 -0.12 -0.55 8.43 7.83 3d2zA1 GLY 191 HA2 -0.02 0.01 0.22 -0.51 4.01 3.70 3d2zA1 GLY 191 HA3 -0.03 0.00 0.35 -0.51 4.01 3.83 3d2zA1 ARG 192 H -0.03 0.28 -0.51 -0.55 8.46 7.65 3d2zA1 ARG 192 HA -0.02 0.10 0.77 -0.75 4.34 4.44 3d2zA1 ARG 192 HB2 -0.03 0.06 0.02 -0.04 1.90 1.92 3d2zA1 ARG 192 HB3 -0.02 -0.05 0.07 -0.04 1.80 1.76 3d2zA1 ARG 192 HG2 -0.02 -0.07 0.05 -0.04 1.67 1.59 3d2zA1 ARG 192 HG3 -0.03 0.13 -0.07 -0.04 1.67 1.66 3d2zA1 ARG 192 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.12 3d2zA1 ARG 192 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.12 3d2zA1 ALA 193 H -0.01 0.11 0.08 -0.55 8.40 8.04 3d2zA1 ALA 193 HA -0.01 0.17 0.62 -0.75 4.34 4.36 3d2zA1 ALA 193 HB3 0.02 0.00 0.08 -0.04 1.41 1.47 3d2zA1 PRO 194 HA -0.11 0.05 0.26 -0.51 4.44 4.13 3d2zA1 PRO 194 HB2 -0.59 0.04 -0.03 -0.04 2.28 1.66 3d2zA1 PRO 194 HB3 -0.18 0.06 0.08 -0.04 2.02 1.95 3d2zA1 PRO 194 HG2 -0.09 0.01 0.07 -0.04 2.03 1.98 3d2zA1 PRO 194 HG3 -0.07 0.09 0.07 -0.04 2.03 2.08 3d2zA1 PRO 194 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 3d2zA1 PRO 194 HD3 -0.04 0.24 0.19 -0.04 3.65 4.00 3d2zA1 HIS 195 H -0.06 0.12 -0.28 -0.55 8.41 7.64 3d2zA1 HIS 195 HA 0.01 0.12 0.62 -0.75 4.63 4.62 3d2zA1 HIS 195 HB2 0.00 0.01 0.01 -0.04 3.26 3.25 3d2zA1 HIS 195 HB3 0.00 0.02 0.11 -0.04 3.20 3.29 3d2zA1 HIS 195 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 3d2zA1 HIS 195 HE1 0.02 0.04 -0.09 -0.04 7.75 7.67 3d2zA1 THR 196 H 0.01 0.50 -0.28 -0.55 8.28 7.97 3d2zA1 THR 196 HA 0.03 0.07 0.47 -0.75 4.39 4.22 3d2zA1 THR 196 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 3d2zA1 THR 196 HG23 0.00 0.06 0.01 -0.04 1.22 1.25 3d2zA1 PRO 197 HA 0.02 0.23 0.54 -0.51 4.44 4.71 3d2zA1 PRO 197 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 3d2zA1 PRO 197 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 3d2zA1 PRO 197 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 3d2zA1 PRO 197 HG3 0.02 0.06 0.13 -0.04 2.03 2.20 3d2zA1 PRO 197 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 3d2zA1 PRO 197 HD3 0.03 0.22 0.33 -0.04 3.65 4.19 3d2zA1 VAL 198 H 0.00 0.47 0.23 -0.55 8.24 8.39 3d2zA1 VAL 198 HA -0.01 0.12 0.70 -0.75 4.13 4.19 3d2zA1 VAL 198 HB -0.01 -0.07 -0.37 -0.04 2.12 1.63 3d2zA1 VAL 198 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 3d2zA1 VAL 198 HG23 -0.01 0.07 -0.20 -0.04 0.95 0.77 3d2zA1 ASP 199 H -0.01 0.18 0.08 -0.55 8.40 8.10 3d2zA1 ASP 199 HA -0.01 0.04 0.38 -0.75 4.63 4.29 3d2zA1 ASP 199 HB2 -0.01 0.11 0.13 -0.04 2.71 2.89 3d2zA1 ASP 199 HB3 -0.02 0.03 0.16 -0.04 2.70 2.82 3d2zA1 THR 200 H -0.01 0.17 0.25 -0.55 8.28 8.14 3d2zA1 THR 200 HA -0.02 0.11 0.36 -0.75 4.39 4.08 3d2zA1 THR 200 HB -0.01 -0.04 0.14 -0.04 4.32 4.37 3d2zA1 THR 200 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 3d2zA1 ALA 201 H -0.02 0.08 -0.11 -0.55 8.40 7.81 3d2zA1 ALA 201 HA -0.02 0.11 0.39 -0.75 4.34 4.07 3d2zA1 ALA 201 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 3d2zA1 SER 202 H -0.03 0.07 -0.22 -0.55 8.46 7.74 3d2zA1 SER 202 HA -0.04 0.08 0.44 -0.75 4.49 4.21 3d2zA1 SER 202 HB2 -0.03 0.19 0.06 -0.04 3.95 4.13 3d2zA1 SER 202 HB3 -0.04 0.05 -0.09 -0.04 3.93 3.81 3d2zA1 LEU 203 H -0.05 0.33 -0.32 -0.55 8.37 7.79 3d2zA1 LEU 203 HA -0.10 0.09 0.44 -0.75 4.35 4.02 3d2zA1 LEU 203 HB2 -0.06 -0.02 -0.04 -0.04 1.64 1.49 3d2zA1 LEU 203 HB3 -0.06 0.12 0.06 -0.04 1.64 1.73 3d2zA1 LEU 203 HG -0.15 0.02 -0.19 -0.04 1.64 1.29 3d2zA1 LEU 203 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.67 3d2zA1 LEU 203 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.70 3d2zA1 LEU 204 H -0.06 0.39 -0.08 -0.55 8.37 8.08 3d2zA1 LEU 204 HA -0.09 0.05 0.41 -0.75 4.35 3.97 3d2zA1 LEU 204 HB2 -0.04 0.07 0.15 -0.04 1.64 1.78 3d2zA1 LEU 204 HB3 -0.03 0.01 0.01 -0.04 1.64 1.58 3d2zA1 LEU 204 HG -0.04 0.08 0.06 -0.04 1.64 1.70 3d2zA1 LEU 204 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.80 3d2zA1 LEU 204 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 3d2zA1 GLU 205 H -0.06 0.41 -0.27 -0.55 8.60 8.14 3d2zA1 GLU 205 HA -0.05 0.03 0.32 -0.75 4.29 3.84 3d2zA1 GLU 205 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 3d2zA1 GLU 205 HB3 -0.05 0.09 0.07 -0.04 1.99 2.06 3d2zA1 GLU 205 HG2 -0.04 0.00 0.02 -0.04 2.34 2.28 3d2zA1 GLU 205 HG3 -0.04 -0.03 0.01 -0.04 2.34 2.25 3d2zA1 LEU 206 H -0.09 0.37 -0.25 -0.55 8.37 7.85 3d2zA1 LEU 206 HA -0.10 0.04 0.41 -0.75 4.35 3.95 3d2zA1 LEU 206 HB2 -0.17 0.13 0.14 -0.04 1.64 1.70 3d2zA1 LEU 206 HB3 -0.19 -0.03 -0.06 -0.04 1.64 1.32 3d2zA1 LEU 206 HG -0.10 0.20 0.06 -0.04 1.64 1.76 3d2zA1 LEU 206 HD13 -0.15 -0.03 -0.06 -0.04 0.93 0.65 3d2zA1 LEU 206 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 3d2zA1 LEU 207 H -0.15 0.41 -0.27 -0.55 8.37 7.81 3d2zA1 LEU 207 HA -0.18 0.03 0.39 -0.75 4.35 3.84 3d2zA1 LEU 207 HB2 -0.16 0.05 0.13 -0.04 1.64 1.62 3d2zA1 LEU 207 HB3 -0.23 -0.04 -0.04 -0.04 1.64 1.29 3d2zA1 LEU 207 HG -0.36 0.17 -0.03 -0.04 1.64 1.39 3d2zA1 LEU 207 HD13 -0.30 -0.02 -0.16 -0.04 0.93 0.40 3d2zA1 LEU 207 HD23 -1.18 -0.01 -0.05 -0.04 0.89 -0.39 3d2zA1 ALA 208 H -0.05 0.69 0.02 -0.55 8.40 8.52 3d2zA1 ALA 208 HA -0.00 0.31 0.54 -0.75 4.34 4.44 3d2zA1 ALA 208 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 3d2zA1 ARG 209 H -0.07 0.40 -0.19 -0.55 8.46 8.06 3d2zA1 ARG 209 HA -0.11 0.03 0.37 -0.75 4.34 3.88 3d2zA1 ARG 209 HB2 -0.06 0.10 0.07 -0.04 1.90 1.97 3d2zA1 ARG 209 HB3 -0.07 -0.05 0.01 -0.04 1.80 1.65 3d2zA1 ARG 209 HG2 -0.06 0.12 0.09 -0.04 1.67 1.78 3d2zA1 ARG 209 HG3 -0.05 -0.08 -0.00 -0.04 1.67 1.49 3d2zA1 ARG 209 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.04 3d2zA1 ARG 209 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.12 3d2zA1 TYR 210 H -0.01 0.25 -0.25 -0.55 8.29 7.73 3d2zA1 TYR 210 HA -0.20 0.14 0.70 -0.75 4.56 4.44 3d2zA1 TYR 210 HB2 -0.17 -0.02 0.10 -0.04 3.06 2.93 3d2zA1 TYR 210 HB3 -0.10 -0.02 0.13 -0.04 2.98 2.95 3d2zA1 TYR 210 HD2 0.08 -0.01 -0.08 -0.04 7.15 7.11 3d2zA1 TYR 210 HE2 0.14 -0.01 -0.05 -0.04 6.85 6.89 3d2zA1 GLY 211 H -0.24 0.28 -0.01 -0.55 8.43 7.91 3d2zA1 GLY 211 HA2 -0.81 -0.06 0.27 -0.51 4.01 2.90 3d2zA1 GLY 211 HA3 -2.14 0.14 0.77 -0.51 4.01 2.27 3d2zA1 TYR 212 H 0.04 0.40 0.27 -0.55 8.29 8.45 3d2zA1 TYR 212 HA 0.23 0.19 0.49 -0.75 4.56 4.73 3d2zA1 TYR 212 HB2 0.00 -0.02 -0.20 -0.04 3.06 2.80 3d2zA1 TYR 212 HB3 0.09 -0.04 -0.13 -0.04 2.98 2.86 3d2zA1 TYR 212 HD2 0.17 0.04 0.07 -0.04 7.15 7.40 3d2zA1 TYR 212 HE2 0.45 -0.02 -0.04 -0.04 6.85 7.19 3d2zA1 ASP 213 H 0.21 0.23 0.18 -0.55 8.40 8.47 3d2zA1 ASP 213 HA 0.05 0.05 0.47 -0.75 4.63 4.45 3d2zA1 ASP 213 HB2 0.10 0.17 0.14 -0.04 2.71 3.08 3d2zA1 ASP 213 HB3 0.12 -0.06 0.20 -0.04 2.70 2.91 3d2zA1 VAL 214 H 0.02 0.29 0.17 -0.55 8.24 8.17 3d2zA1 VAL 214 HA 0.04 0.09 0.91 -0.75 4.13 4.42 3d2zA1 VAL 214 HB 0.00 0.02 0.11 -0.04 2.12 2.21 3d2zA1 VAL 214 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 3d2zA1 VAL 214 HG23 0.04 0.05 -0.31 -0.04 0.95 0.69 3d2zA1 LYS 215 H 0.02 0.10 0.01 -0.55 8.42 8.00 3d2zA1 LYS 215 HA 0.00 0.17 0.58 -0.75 4.32 4.32 3d2zA1 LYS 215 HB2 0.01 -0.09 -0.03 -0.04 1.87 1.73 3d2zA1 LYS 215 HB3 0.01 0.19 -0.10 -0.04 1.79 1.85 3d2zA1 LYS 215 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 3d2zA1 LYS 215 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 3d2zA1 LYS 215 HD2 0.02 -0.00 -0.17 -0.04 1.69 1.50 3d2zA1 LYS 215 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 3d2zA1 LYS 215 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 3d2zA1 LYS 215 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 3d2zA1 PRO 216 HA -0.00 0.06 0.69 -0.51 4.44 4.68 3d2zA1 PRO 216 HB2 -0.00 0.01 -0.01 -0.04 2.28 2.23 3d2zA1 PRO 216 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3d2zA1 PRO 216 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 3d2zA1 PRO 216 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 3d2zA1 PRO 216 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 3d2zA1 PRO 216 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 3d2zA1 ASP 217 H -0.00 0.08 0.11 -0.55 8.40 8.04 3d2zA1 ASP 217 HA -0.00 -0.00 0.35 -0.75 4.63 4.22 3d2zA1 ASP 217 HB2 -0.00 0.18 -0.04 -0.04 2.71 2.81 3d2zA1 ASP 217 HB3 0.00 -0.02 0.11 -0.04 2.70 2.74 3d2zA1 MET 218 H 0.00 0.08 -0.00 -0.55 8.47 8.01 3d2zA1 MET 218 HA 0.01 0.19 0.80 -0.75 4.52 4.77 3d2zA1 MET 218 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.07 3d2zA1 MET 218 HB3 0.01 -0.07 -0.06 -0.04 2.03 1.88 3d2zA1 MET 218 HG2 0.02 0.01 -0.07 -0.04 2.63 2.55 3d2zA1 MET 218 HG3 0.01 0.10 -0.37 -0.04 2.56 2.26 3d2zA1 MET 218 HE3 0.01 0.06 -0.05 -0.04 2.10 2.07 3d2zA1 THR 219 H 0.01 0.13 0.13 -0.55 8.28 8.00 3d2zA1 THR 219 HA 0.00 0.22 0.54 -0.75 4.39 4.40 3d2zA1 THR 219 HB 0.01 0.03 0.15 -0.04 4.32 4.47 3d2zA1 THR 219 HG23 0.01 0.05 0.04 -0.04 1.22 1.27 3d2zA1 PRO 220 HA 0.00 0.08 0.48 -0.51 4.44 4.50 3d2zA1 PRO 220 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 3d2zA1 PRO 220 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 3d2zA1 PRO 220 HG2 0.00 0.07 0.11 -0.04 2.03 2.16 3d2zA1 PRO 220 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 3d2zA1 PRO 220 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 3d2zA1 PRO 220 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 3d2zA1 ARG 221 H 0.01 0.10 -0.23 -0.55 8.46 7.78 3d2zA1 ARG 221 HA 0.01 0.13 0.51 -0.75 4.34 4.24 3d2zA1 ARG 221 HB2 0.01 -0.00 0.09 -0.04 1.90 1.95 3d2zA1 ARG 221 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 3d2zA1 ARG 221 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 3d2zA1 ARG 221 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 3d2zA1 ARG 221 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 3d2zA1 ARG 221 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3d2zA1 GLU 222 H 0.02 0.06 -0.15 -0.55 8.60 7.97 3d2zA1 GLU 222 HA 0.03 0.10 0.41 -0.75 4.29 4.07 3d2zA1 GLU 222 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 3d2zA1 GLU 222 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 3d2zA1 GLU 222 HG2 0.02 0.09 0.05 -0.04 2.34 2.46 3d2zA1 GLU 222 HG3 0.02 -0.10 0.09 -0.04 2.34 2.31 3d2zA1 GLN 223 H 0.01 0.54 -0.20 -0.55 8.47 8.28 3d2zA1 GLN 223 HA 0.01 0.04 0.39 -0.75 4.36 4.04 3d2zA1 GLN 223 HB2 0.01 0.13 0.06 -0.04 2.15 2.31 3d2zA1 GLN 223 HB3 -0.00 -0.05 0.00 -0.04 2.02 1.94 3d2zA1 GLN 223 HG2 0.00 -0.04 -0.10 -0.04 2.40 2.22 3d2zA1 GLN 223 HG3 0.01 0.14 -0.33 -0.04 2.39 2.16 3d2zA1 GLN 223 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.84 3d2zA1 GLN 223 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3d2zA1 ARG 224 H 0.02 0.35 -0.28 -0.55 8.46 7.99 3d2zA1 ARG 224 HA 0.03 0.16 0.54 -0.75 4.34 4.31 3d2zA1 ARG 224 HB2 0.02 0.09 0.22 -0.04 1.90 2.18 3d2zA1 ARG 224 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.74 3d2zA1 ARG 224 HG2 0.02 0.19 0.06 -0.04 1.67 1.89 3d2zA1 ARG 224 HG3 0.01 0.04 0.07 -0.04 1.67 1.75 3d2zA1 ARG 224 HD2 0.02 0.15 0.03 -0.04 3.22 3.37 3d2zA1 ARG 224 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.08 3d2zA1 ARG 225 H 0.04 0.47 -0.06 -0.55 8.46 8.35 3d2zA1 ARG 225 HA 0.06 0.02 0.44 -0.75 4.34 4.11 3d2zA1 ARG 225 HB2 0.05 0.04 0.13 -0.04 1.90 2.08 3d2zA1 ARG 225 HB3 0.07 0.20 -0.05 -0.04 1.80 1.97 3d2zA1 ARG 225 HG2 0.04 0.01 0.06 -0.04 1.67 1.74 3d2zA1 ARG 225 HG3 0.04 -0.05 0.02 -0.04 1.67 1.63 3d2zA1 ARG 225 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.14 3d2zA1 ARG 225 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3d2zA1 VAL 226 H 0.05 0.40 -0.24 -0.55 8.24 7.90 3d2zA1 VAL 226 HA 0.10 0.06 0.37 -0.75 4.13 3.90 3d2zA1 VAL 226 HB 0.02 0.07 0.13 -0.04 2.12 2.30 3d2zA1 VAL 226 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 3d2zA1 VAL 226 HG23 0.08 0.02 0.02 -0.04 0.95 1.04 3d2zA1 ILE 227 H 0.01 0.49 -0.05 -0.55 8.25 8.14 3d2zA1 ILE 227 HA -0.02 0.00 0.37 -0.75 4.18 3.78 3d2zA1 ILE 227 HB 0.03 0.18 0.10 -0.04 1.89 2.16 3d2zA1 ILE 227 HG12 -0.03 -0.09 -0.09 -0.04 1.49 1.24 3d2zA1 ILE 227 HG13 -0.04 0.01 0.02 -0.04 1.21 1.15 3d2zA1 ILE 227 HG23 0.07 -0.05 -0.36 -0.04 0.93 0.55 3d2zA1 ILE 227 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 3d2zA1 MET 228 H 0.07 0.70 -0.29 -0.55 8.47 8.40 3d2zA1 MET 228 HA 0.14 -0.16 0.34 -0.75 4.52 4.08 3d2zA1 MET 228 HB2 0.09 0.01 -0.02 -0.04 2.15 2.19 3d2zA1 MET 228 HB3 0.09 0.11 0.20 -0.04 2.03 2.38 3d2zA1 MET 228 HG2 0.13 -0.02 -0.16 -0.04 2.63 2.53 3d2zA1 MET 228 HG3 0.23 0.18 0.05 -0.04 2.56 2.99 3d2zA1 MET 228 HE3 0.07 -0.05 -0.22 -0.04 2.10 1.86 3d2zA1 ALA 229 H 0.10 0.81 0.01 -0.55 8.40 8.78 3d2zA1 ALA 229 HA 0.12 -0.03 0.41 -0.75 4.34 4.09 3d2zA1 ALA 229 HB3 0.23 0.05 0.06 -0.04 1.41 1.70 3d2zA1 PHE 230 H 0.10 0.46 -0.20 -0.55 8.34 8.15 3d2zA1 PHE 230 HA 0.22 0.02 0.34 -0.75 4.62 4.45 3d2zA1 PHE 230 HB2 -0.75 0.03 0.08 -0.04 3.15 2.46 3d2zA1 PHE 230 HB3 -0.20 0.11 0.12 -0.04 3.06 3.05 3d2zA1 PHE 230 HD2 0.14 0.02 -0.04 -0.04 7.28 7.36 3d2zA1 PHE 230 HE2 -0.44 0.05 -0.03 -0.04 7.38 6.91 3d2zA1 PHE 230 HZ -0.40 -0.04 -0.16 -0.04 7.32 6.68 3d2zA1 GLN 231 H 0.13 0.54 -0.13 -0.55 8.47 8.45 3d2zA1 GLN 231 HA -0.12 -0.07 0.40 -0.75 4.36 3.82 3d2zA1 GLN 231 HB2 0.15 0.07 0.20 -0.04 2.15 2.53 3d2zA1 GLN 231 HB3 0.15 0.16 0.08 -0.04 2.02 2.36 3d2zA1 GLN 231 HG2 0.09 -0.04 0.09 -0.04 2.40 2.50 3d2zA1 GLN 231 HG3 0.16 0.08 0.07 -0.04 2.39 2.65 3d2zA1 GLN 231 HE21 0.07 0.05 -0.02 -0.04 6.97 7.02 3d2zA1 GLN 231 HE22 0.10 -0.06 0.01 -0.04 7.69 7.69 3d2zA1 MET 232 H 0.05 0.59 -0.15 -0.55 8.47 8.41 3d2zA1 MET 232 HA -0.07 -0.03 0.33 -0.75 4.52 4.00 3d2zA1 MET 232 HB2 -0.02 0.20 0.10 -0.04 2.15 2.39 3d2zA1 MET 232 HB3 -0.13 -0.13 -0.13 -0.04 2.03 1.61 3d2zA1 MET 232 HG2 -0.73 -0.08 0.04 -0.04 2.63 1.82 3d2zA1 MET 232 HG3 -0.14 0.18 0.06 -0.04 2.56 2.62 3d2zA1 MET 232 HE3 0.04 0.01 -0.02 -0.04 2.10 2.10 3d2zA1 HIS 233 H 0.03 0.32 -0.30 -0.55 8.41 7.91 3d2zA1 HIS 233 HA -0.10 0.05 0.51 -0.75 4.63 4.34 3d2zA1 HIS 233 HB2 -0.31 -0.06 0.07 -0.04 3.26 2.93 3d2zA1 HIS 233 HB3 -0.56 0.09 0.14 -0.04 3.20 2.83 3d2zA1 HIS 233 HD2 -1.58 -0.01 -0.20 -0.04 6.97 5.14 3d2zA1 HIS 233 HE1 -1.39 0.13 0.08 -0.04 7.75 6.53 3d2zA1 PHE 234 H -0.21 0.56 0.06 -0.55 8.34 8.20 3d2zA1 PHE 234 HA -0.16 0.19 0.57 -0.75 4.62 4.47 3d2zA1 PHE 234 HB2 -1.41 0.07 0.04 -0.04 3.15 1.81 3d2zA1 PHE 234 HB3 -0.72 -0.08 0.04 -0.04 3.06 2.25 3d2zA1 PHE 234 HD2 -0.62 -0.00 0.00 -0.04 7.28 6.62 3d2zA1 PHE 234 HE2 -0.11 0.12 -0.08 -0.04 7.38 7.27 3d2zA1 PHE 234 HZ -0.39 0.04 -0.03 -0.04 7.32 6.89 3d2zA1 ARG 235 H -0.04 0.62 0.00 -0.55 8.46 8.50 3d2zA1 ARG 235 HA 0.08 0.07 0.64 -0.75 4.34 4.37 3d2zA1 ARG 235 HB2 -0.08 0.03 -0.24 -0.04 1.90 1.57 3d2zA1 ARG 235 HB3 0.00 -0.01 0.19 -0.04 1.80 1.94 3d2zA1 ARG 235 HG2 0.04 0.04 0.06 -0.04 1.67 1.77 3d2zA1 ARG 235 HG3 0.01 -0.07 -0.04 -0.04 1.67 1.52 3d2zA1 ARG 235 HD2 0.09 0.06 0.19 -0.04 3.22 3.52 3d2zA1 ARG 235 HD3 0.09 -0.07 -0.03 -0.04 3.22 3.16 3d2zA1 PRO 236 HA 0.21 0.08 0.03 -0.51 4.44 4.25 3d2zA1 PRO 236 HB2 0.14 -0.03 0.05 -0.04 2.28 2.40 3d2zA1 PRO 236 HB3 0.12 0.27 0.17 -0.04 2.02 2.54 3d2zA1 PRO 236 HG2 0.17 -0.09 -0.03 -0.04 2.03 2.05 3d2zA1 PRO 236 HG3 0.20 0.10 0.04 -0.04 2.03 2.33 3d2zA1 PRO 236 HD2 0.24 0.02 -0.00 -0.04 3.68 3.89 3d2zA1 PRO 236 HD3 0.25 0.24 -0.21 -0.04 3.65 3.89 3d2zA1 THR 237 H 0.14 0.09 -0.46 -0.55 8.28 7.50 3d2zA1 THR 237 HA 0.13 0.10 0.46 -0.75 4.39 4.33 3d2zA1 THR 237 HB 0.10 -0.03 0.04 -0.04 4.32 4.39 3d2zA1 THR 237 HG23 0.11 0.00 -0.02 -0.04 1.22 1.27 3d2zA1 LEU 238 H 0.14 0.47 -0.19 -0.55 8.37 8.24 3d2zA1 LEU 238 HA -0.12 0.07 0.58 -0.75 4.35 4.12 3d2zA1 LEU 238 HB2 0.03 0.11 -0.11 -0.04 1.64 1.62 3d2zA1 LEU 238 HB3 0.12 -0.02 0.01 -0.04 1.64 1.71 3d2zA1 LEU 238 HG 0.03 -0.10 -0.15 -0.04 1.64 1.38 3d2zA1 LEU 238 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 3d2zA1 LEU 238 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 3d2zA1 TYR 239 H -0.52 0.19 -0.04 -0.55 8.29 7.36 3d2zA1 TYR 239 HA 0.04 0.17 0.84 -0.75 4.56 4.86 3d2zA1 TYR 239 HB2 0.05 0.07 0.14 -0.04 3.06 3.28 3d2zA1 TYR 239 HB3 0.04 0.11 -0.33 -0.04 2.98 2.76 3d2zA1 TYR 239 HD2 0.05 0.07 -0.08 -0.04 7.15 7.14 3d2zA1 TYR 239 HE2 0.09 0.04 -0.02 -0.04 6.85 6.91 3d2zA1 ASN 240 H -0.02 0.16 -0.11 -0.55 8.53 8.01 3d2zA1 ASN 240 HA -0.01 0.21 0.58 -0.75 4.76 4.78 3d2zA1 ASN 240 HB2 -0.04 0.04 0.12 -0.04 2.88 2.97 3d2zA1 ASN 240 HB3 -0.09 0.01 0.05 -0.04 2.79 2.72 3d2zA1 ASN 240 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.94 3d2zA1 ASN 240 HD22 -0.04 0.03 -0.02 -0.04 7.74 7.67 3d2zA1 GLY 241 H 0.08 0.07 -0.46 -0.55 8.43 7.58 3d2zA1 GLY 241 HA2 0.07 0.02 0.05 -0.51 4.01 3.64 3d2zA1 GLY 241 HA3 0.05 0.15 0.41 -0.51 4.01 4.11 3d2zA1 GLU 242 H 0.03 -0.00 -0.30 -0.55 8.60 7.78 3d2zA1 GLU 242 HA 0.02 0.16 0.83 -0.75 4.29 4.54 3d2zA1 GLU 242 HB2 0.02 -0.01 -0.11 -0.04 2.09 1.95 3d2zA1 GLU 242 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3d2zA1 GLU 242 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 3d2zA1 GLU 242 HG3 -0.00 -0.00 -0.07 -0.04 2.34 2.22 3d2zA1 ALA 243 H 0.01 0.13 0.12 -0.55 8.40 8.11 3d2zA1 ALA 243 HA 0.02 0.09 0.48 -0.75 4.34 4.18 3d2zA1 ALA 243 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 3d2zA1 ASP 244 H 0.02 0.16 0.18 -0.55 8.40 8.22 3d2zA1 ASP 244 HA 0.01 0.26 0.72 -0.75 4.63 4.87 3d2zA1 ASP 244 HB2 0.04 0.00 -0.22 -0.04 2.71 2.49 3d2zA1 ASP 244 HB3 0.06 0.05 -0.44 -0.04 2.70 2.33 3d2zA1 ALA 245 H -0.01 0.66 0.12 -0.55 8.40 8.62 3d2zA1 ALA 245 HA -0.02 -0.02 0.24 -0.75 4.34 3.79 3d2zA1 ALA 245 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 3d2zA1 GLU 246 H -0.06 0.56 -0.08 -0.55 8.60 8.48 3d2zA1 GLU 246 HA -0.03 0.07 0.42 -0.75 4.29 3.99 3d2zA1 GLU 246 HB2 -0.10 -0.06 0.11 -0.04 2.09 2.00 3d2zA1 GLU 246 HB3 -0.11 0.05 0.09 -0.04 1.99 1.97 3d2zA1 GLU 246 HG2 -0.03 0.04 -0.33 -0.04 2.34 1.98 3d2zA1 GLU 246 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 3d2zA1 THR 247 H 0.00 0.15 -0.04 -0.55 8.28 7.85 3d2zA1 THR 247 HA 0.08 0.08 0.40 -0.75 4.39 4.20 3d2zA1 THR 247 HB 0.05 -0.09 0.18 -0.04 4.32 4.41 3d2zA1 THR 247 HG23 0.20 0.01 -0.10 -0.04 1.22 1.29 3d2zA1 GLN 248 H -0.01 0.44 -0.20 -0.55 8.47 8.16 3d2zA1 GLN 248 HA -0.08 0.01 0.40 -0.75 4.36 3.94 3d2zA1 GLN 248 HB2 -0.05 -0.09 -0.05 -0.04 2.15 1.93 3d2zA1 GLN 248 HB3 -0.03 0.12 -0.01 -0.04 2.02 2.06 3d2zA1 GLN 248 HG2 -0.06 0.09 -0.40 -0.04 2.40 1.99 3d2zA1 GLN 248 HG3 -0.08 -0.05 -0.09 -0.04 2.39 2.13 3d2zA1 GLN 248 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3d2zA1 GLN 248 HE22 -0.05 -0.03 -0.13 -0.04 7.69 7.44 3d2zA1 ALA 249 H -0.02 0.61 -0.08 -0.55 8.40 8.36 3d2zA1 ALA 249 HA -0.01 0.01 0.30 -0.75 4.34 3.89 3d2zA1 ALA 249 HB3 0.02 0.07 0.02 -0.04 1.41 1.49 3d2zA1 ILE 250 H -0.03 0.44 -0.46 -0.55 8.25 7.65 3d2zA1 ILE 250 HA -0.12 -0.01 0.42 -0.75 4.18 3.72 3d2zA1 ILE 250 HB 0.00 0.12 0.13 -0.04 1.89 2.10 3d2zA1 ILE 250 HG12 -0.13 -0.08 -0.01 -0.04 1.49 1.23 3d2zA1 ILE 250 HG13 -0.05 0.14 0.02 -0.04 1.21 1.28 3d2zA1 ILE 250 HG23 -0.29 0.01 -0.11 -0.04 0.93 0.50 3d2zA1 ILE 250 HD13 -0.11 0.02 -0.04 -0.04 0.88 0.70 3d2zA1 ALA 251 H -0.05 0.47 0.04 -0.55 8.40 8.31 3d2zA1 ALA 251 HA -0.35 0.04 0.50 -0.75 4.34 3.78 3d2zA1 ALA 251 HB3 -0.40 0.02 0.06 -0.04 1.41 1.04 3d2zA1 GLU 252 H -0.23 0.76 -0.16 -0.55 8.60 8.42 3d2zA1 GLU 252 HA -0.33 -0.00 0.33 -0.75 4.29 3.54 3d2zA1 GLU 252 HB2 -0.45 0.11 0.10 -0.04 2.09 1.82 3d2zA1 GLU 252 HB3 -1.27 -0.04 -0.01 -0.04 1.99 0.63 3d2zA1 GLU 252 HG2 -0.23 -0.05 -0.01 -0.04 2.34 2.01 3d2zA1 GLU 252 HG3 -0.19 0.06 -0.06 -0.04 2.34 2.10 3d2zA1 ALA 253 H -0.26 0.45 -0.30 -0.55 8.40 7.74 3d2zA1 ALA 253 HA -0.12 0.00 0.36 -0.75 4.34 3.83 3d2zA1 ALA 253 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 3d2zA1 LEU 254 H -0.23 0.54 -0.11 -0.55 8.37 8.02 3d2zA1 LEU 254 HA 0.03 -0.01 0.58 -0.75 4.35 4.20 3d2zA1 LEU 254 HB2 -0.51 0.10 0.19 -0.04 1.64 1.38 3d2zA1 LEU 254 HB3 -0.51 0.02 -0.01 -0.04 1.64 1.10 3d2zA1 LEU 254 HG -0.42 0.02 0.02 -0.04 1.64 1.23 3d2zA1 LEU 254 HD13 -1.27 0.00 -0.08 -0.04 0.93 -0.46 3d2zA1 LEU 254 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.52 3d2zA1 LEU 255 H -0.15 0.59 -0.08 -0.55 8.37 8.18 3d2zA1 LEU 255 HA 0.10 0.12 0.42 -0.75 4.35 4.24 3d2zA1 LEU 255 HB2 -0.11 0.11 0.08 -0.04 1.64 1.67 3d2zA1 LEU 255 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.47 3d2zA1 LEU 255 HG -0.03 0.01 -0.00 -0.04 1.64 1.57 3d2zA1 LEU 255 HD13 -0.10 0.03 -0.04 -0.04 0.93 0.77 3d2zA1 LEU 255 HD23 0.03 0.01 -0.27 -0.04 0.89 0.63 3d2zA1 GLU 256 H -0.08 0.26 -0.41 -0.55 8.60 7.82 3d2zA1 GLU 256 HA -0.00 0.05 0.58 -0.75 4.29 4.16 3d2zA1 GLU 256 HB2 0.01 0.05 0.11 -0.04 2.09 2.21 3d2zA1 GLU 256 HB3 0.00 0.10 0.17 -0.04 1.99 2.22 3d2zA1 GLU 256 HG2 0.02 0.01 -0.15 -0.04 2.34 2.18 3d2zA1 GLU 256 HG3 0.06 -0.03 0.04 -0.04 2.34 2.37 3d2zA1 LYS 257 H -0.04 0.31 -0.16 -0.55 8.42 7.96 3d2zA1 LYS 257 HA -0.15 0.04 0.31 -0.75 4.32 3.76 3d2zA1 LYS 257 HB2 -0.15 -0.07 0.14 -0.04 1.87 1.74 3d2zA1 LYS 257 HB3 -0.35 0.06 0.16 -0.04 1.79 1.62 3d2zA1 LYS 257 HG2 -0.93 0.05 -0.08 -0.04 1.46 0.46 3d2zA1 LYS 257 HG3 -0.27 -0.05 0.08 -0.04 1.46 1.17 3d2zA1 LYS 257 HD2 -0.11 -0.15 0.03 -0.04 1.69 1.41 3d2zA1 LYS 257 HD3 -0.44 0.03 -0.04 -0.04 1.68 1.19 3d2zA1 LYS 257 HE2 -0.13 0.02 0.01 -0.04 2.99 2.84 3d2zA1 LYS 257 HE3 -0.06 -0.09 0.02 -0.04 2.99 2.82 3d2zA1 TYR 258 H 0.11 0.34 -0.05 -0.55 8.29 8.14 3d2zA1 TYR 258 HA 0.04 0.17 0.94 -0.75 4.56 4.96 3d2zA1 TYR 258 HB2 0.15 0.15 0.03 -0.04 3.06 3.34 3d2zA1 TYR 258 HB3 0.08 -0.06 0.07 -0.04 2.98 3.03 3d2zA1 TYR 258 HD2 0.08 0.11 0.05 -0.04 7.15 7.35 3d2zA1 TYR 258 HE2 0.09 -0.02 -0.09 -0.04 6.85 6.80 3d2zA1 GLY 259 H 0.10 0.10 -0.05 -0.55 8.43 8.04 3d2zA1 GLY 259 HA2 0.02 0.17 0.39 -0.51 4.01 4.08 3d2zA1 GLY 259 HA3 0.02 -0.05 0.35 -0.51 4.01 3.83 3d2zA1 GLN 260 H -0.03 0.01 0.16 -0.55 8.47 8.07 3d2zA1 GLN 260 HA -0.12 0.35 0.70 -0.75 4.36 4.54 3d2zA1 GLN 260 HB2 -0.06 -0.10 0.04 -0.04 2.15 1.99 3d2zA1 GLN 260 HB3 -0.10 0.08 0.14 -0.04 2.02 2.09 3d2zA1 GLN 260 HG2 -0.07 0.03 0.02 -0.04 2.40 2.34 3d2zA1 GLN 260 HG3 -0.04 -0.05 -0.10 -0.04 2.39 2.15 3d2zA1 GLN 260 HE21 -0.04 -0.05 -0.00 -0.04 6.97 6.84 3d2zA1 GLN 260 HE22 -0.05 0.03 0.00 -0.04 7.69 7.63 3d2zA1 ASP 261 H -0.05 -0.07 -0.02 -0.55 8.40 7.71 3d2zA1 ASP 261 HA -0.10 0.16 -0.30 -0.75 4.63 3.65 3d2zA1 ASP 261 HB2 -0.11 0.28 0.48 -0.04 2.71 3.32 3d2zA1 ASP 261 HB3 -0.07 -0.09 0.13 -0.04 2.70 2.64