============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 5 1.040 -5.618 -17.622 -13.962 -99.200 -91.000 TRP6 5 1.020 -4.083 -18.585 -12.402 -99.200 -91.000 TRP 7 1.040 -7.733 -11.391 -8.318 -99.200 -91.000 TRP6 7 1.020 -5.815 -10.857 -7.020 -99.200 -91.000 TYR 21 0.840 -5.463 -22.853 12.788 -99.200 -91.000 PHE 22 1.000 -11.399 -21.609 10.899 -99.200 -91.000 PHE 37 1.000 -20.599 -21.374 19.540 -99.200 -91.000 TYR 38 0.840 -13.033 -25.249 17.297 -99.200 -91.000 PHE 49 1.000 -10.764 -26.707 -1.085 -99.200 -91.000 TYR 52 0.840 -13.733 -18.178 -3.601 -99.200 -91.000 TYR 59 0.840 -17.471 -28.077 -14.231 -99.200 -91.000 PHE 66 1.000 -26.480 -7.959 -17.562 -99.200 -91.000 TYR 74 0.840 -16.907 -16.629 -12.306 -99.200 -91.000 TRP 75 1.040 -24.183 -21.137 -12.358 -99.200 -91.000 TRP6 75 1.020 -24.556 -22.987 -10.913 -99.200 -91.000 TYR 78 0.840 -25.647 -15.029 -6.707 -99.200 -91.000 TRP 81 1.040 -21.819 -15.650 -1.213 -99.200 -91.000 TRP6 81 1.020 -22.108 -14.032 -2.896 -99.200 -91.000 PHE 83 1.000 -26.706 -25.067 0.789 -99.200 -91.000 TYR 126 0.840 -28.091 -3.271 -17.435 -99.200 -91.000 TYR 128 0.840 -38.660 -5.964 -15.535 -99.200 -91.000 PHE 130 1.000 -29.069 -2.311 -11.660 -99.200 -91.000 TRP 132 1.040 -35.724 -10.055 -9.803 -99.200 -91.000 TRP6 132 1.020 -37.271 -11.272 -8.519 -99.200 -91.000 TRP 133 1.040 -28.360 -4.589 -5.706 -99.200 -91.000 TRP6 133 1.020 -28.979 -2.399 -5.024 -99.200 -91.000 TYR 142 0.840 -35.969 -9.336 9.383 -99.200 -91.000 TYR 145 0.840 -33.867 -2.880 13.199 -99.200 -91.000 PHE 148 1.000 -25.844 -1.823 15.638 -99.200 -91.000 PHE 149 1.000 -31.084 -1.063 16.186 -99.200 -91.000 PHE 151 1.000 -29.158 -12.901 16.402 -99.200 -91.000 PHE 166 1.000 -23.854 -10.194 18.849 -99.200 -91.000 TRP 177 1.040 -22.402 -10.717 6.186 -99.200 -91.000 TRP6 177 1.020 -24.357 -12.059 6.424 -99.200 -91.000 TYR 180 0.840 -20.279 -10.255 0.450 -99.200 -91.000 TRP 184 1.040 -25.424 -8.776 -7.632 -99.200 -91.000 TRP6 184 1.020 -27.006 -7.654 -8.993 -99.200 -91.000 PHE 203 1.000 -18.908 -10.376 -5.088 -99.200 -91.000 PHE 214 1.000 -18.496 -15.226 12.126 -99.200 -91.000 PHE 225 1.000 -13.406 -23.763 24.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3haqA1 GLY 6 HA2 -0.10 -0.02 0.15 -0.51 4.01 3.53 3haqA1 GLY 6 HA3 -0.02 -0.03 0.18 -0.51 4.01 3.63 3haqA1 ARG 7 H 0.09 0.15 0.09 -0.55 8.46 8.24 3haqA1 ARG 7 HA 0.11 0.16 0.62 -0.75 4.34 4.48 3haqA1 ARG 7 HB2 0.19 -0.04 0.11 -0.04 1.90 2.12 3haqA1 ARG 7 HB3 0.15 -0.09 0.07 -0.04 1.80 1.88 3haqA1 ARG 7 HG2 0.05 0.07 0.02 -0.04 1.67 1.76 3haqA1 ARG 7 HG3 0.06 0.09 0.07 -0.04 1.67 1.85 3haqA1 ARG 7 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 3haqA1 ARG 7 HD3 0.10 -0.00 -0.02 -0.04 3.22 3.26 3haqA1 PRO 8 HA 0.08 0.14 0.31 -0.51 4.44 4.46 3haqA1 PRO 8 HB2 0.04 -0.04 -0.00 -0.04 2.28 2.24 3haqA1 PRO 8 HB3 0.04 0.11 0.14 -0.04 2.02 2.27 3haqA1 PRO 8 HG2 0.08 -0.12 0.09 -0.04 2.03 2.05 3haqA1 PRO 8 HG3 0.06 0.10 0.11 -0.04 2.03 2.27 3haqA1 PRO 8 HD2 0.09 0.06 0.25 -0.04 3.68 4.05 3haqA1 PRO 8 HD3 0.08 0.30 0.27 -0.04 3.65 4.26 3haqA1 GLU 9 H 0.13 0.14 -0.32 -0.55 8.60 8.00 3haqA1 GLU 9 HA 0.13 0.09 0.54 -0.75 4.29 4.29 3haqA1 GLU 9 HB2 0.21 -0.01 0.11 -0.04 2.09 2.35 3haqA1 GLU 9 HB3 0.19 -0.07 -0.12 -0.04 1.99 1.95 3haqA1 GLU 9 HG2 0.19 0.09 -0.30 -0.04 2.34 2.28 3haqA1 GLU 9 HG3 0.24 0.02 -0.10 -0.04 2.34 2.46 3haqA1 TRP 10 H 0.17 0.62 -0.39 -0.55 7.97 7.83 3haqA1 TRP 10 HA -0.00 0.03 0.27 -0.75 4.62 4.16 3haqA1 TRP 10 HB2 -0.02 0.06 0.10 -0.04 3.23 3.33 3haqA1 TRP 10 HB3 -0.01 0.16 0.14 -0.04 3.23 3.48 3haqA1 TRP 10 HD1 -0.04 0.24 -0.20 -0.04 7.22 7.18 3haqA1 TRP 10 HE1 -0.07 0.02 -0.06 -0.04 10.20 10.05 3haqA1 TRP 10 HE3 -0.06 -0.07 -0.26 -0.04 7.59 7.17 3haqA1 TRP 10 HZ2 -0.08 0.02 -0.03 -0.04 7.44 7.32 3haqA1 TRP 10 HZ3 -0.06 -0.03 -0.05 -0.04 7.13 6.95 3haqA1 TRP 10 HH2 -0.07 0.01 -0.03 -0.04 7.19 7.06 3haqA1 ILE 11 H -1.18 0.31 -0.27 -0.55 8.25 6.57 3haqA1 ILE 11 HA -1.32 0.09 0.38 -0.75 4.18 2.58 3haqA1 ILE 11 HB -1.68 0.07 0.09 -0.04 1.89 0.32 3haqA1 ILE 11 HG12 -1.15 0.04 -0.03 -0.04 1.49 0.32 3haqA1 ILE 11 HG13 -1.15 -0.07 -0.24 -0.04 1.21 -0.29 3haqA1 ILE 11 HG23 -1.45 0.07 0.04 -0.04 0.93 -0.45 3haqA1 ILE 11 HD13 -0.60 0.00 0.05 -0.04 0.88 0.29 3haqA1 TRP 12 H -0.39 0.38 -0.18 -0.55 7.97 7.23 3haqA1 TRP 12 HA -0.06 0.05 0.60 -0.75 4.62 4.45 3haqA1 TRP 12 HB2 -0.01 0.08 -0.06 -0.04 3.23 3.21 3haqA1 TRP 12 HB3 0.01 -0.00 -0.02 -0.04 3.23 3.18 3haqA1 TRP 12 HD1 -0.05 0.01 0.13 -0.04 7.22 7.27 3haqA1 TRP 12 HE1 -0.08 -0.01 -0.04 -0.04 10.20 10.04 3haqA1 TRP 12 HE3 -0.06 -0.06 0.01 -0.04 7.59 7.44 3haqA1 TRP 12 HZ2 -0.07 0.03 -0.02 -0.04 7.44 7.33 3haqA1 TRP 12 HZ3 -0.06 0.01 -0.02 -0.04 7.13 7.02 3haqA1 TRP 12 HH2 -0.06 0.04 -0.02 -0.04 7.19 7.10 3haqA1 LEU 13 H 0.12 0.38 -0.10 -0.55 8.37 8.23 3haqA1 LEU 13 HA 0.36 0.02 0.57 -0.75 4.35 4.54 3haqA1 LEU 13 HB2 0.17 0.14 0.10 -0.04 1.64 2.01 3haqA1 LEU 13 HB3 0.11 0.06 0.06 -0.04 1.64 1.82 3haqA1 LEU 13 HG 0.05 0.03 -0.07 -0.04 1.64 1.62 3haqA1 LEU 13 HD13 -0.04 -0.01 -0.25 -0.04 0.93 0.60 3haqA1 LEU 13 HD23 -0.23 -0.02 -0.04 -0.04 0.89 0.56 3haqA1 ALA 14 H 0.10 0.41 -0.30 -0.55 8.40 8.06 3haqA1 ALA 14 HA 0.14 0.10 0.47 -0.75 4.34 4.30 3haqA1 ALA 14 HB3 0.25 0.05 0.07 -0.04 1.41 1.74 3haqA1 LEU 15 H 0.03 0.47 -0.00 -0.55 8.37 8.31 3haqA1 LEU 15 HA 0.04 0.00 0.56 -0.75 4.35 4.20 3haqA1 LEU 15 HB2 0.02 0.00 0.17 -0.04 1.64 1.79 3haqA1 LEU 15 HB3 0.19 0.00 0.19 -0.04 1.64 1.98 3haqA1 LEU 15 HG 0.11 -0.03 -0.11 -0.04 1.64 1.57 3haqA1 LEU 15 HD13 0.04 -0.03 0.07 -0.04 0.93 0.98 3haqA1 LEU 15 HD23 0.26 0.00 0.00 -0.04 0.89 1.12 3haqA1 GLY 16 H 0.07 0.61 -0.20 -0.55 8.43 8.36 3haqA1 GLY 16 HA2 -0.24 0.00 0.50 -0.51 4.01 3.77 3haqA1 GLY 16 HA3 -0.60 0.11 0.28 -0.51 4.01 3.30 3haqA1 THR 17 H 0.02 0.37 -0.35 -0.55 8.28 7.77 3haqA1 THR 17 HA 0.10 0.02 0.43 -0.75 4.39 4.19 3haqA1 THR 17 HB 0.09 0.14 0.18 -0.04 4.32 4.69 3haqA1 THR 17 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 3haqA1 ALA 18 H 0.08 0.56 -0.01 -0.55 8.40 8.48 3haqA1 ALA 18 HA 0.10 0.04 0.53 -0.75 4.34 4.26 3haqA1 ALA 18 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 3haqA1 LEU 19 H -0.00 0.59 -0.13 -0.55 8.37 8.28 3haqA1 LEU 19 HA -0.02 0.03 0.35 -0.75 4.35 3.96 3haqA1 LEU 19 HB2 -0.04 0.04 0.12 -0.04 1.64 1.72 3haqA1 LEU 19 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.57 3haqA1 LEU 19 HG 0.01 0.19 0.13 -0.04 1.64 1.93 3haqA1 LEU 19 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3haqA1 LEU 19 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 3haqA1 MET 20 H -0.01 0.58 -0.16 -0.55 8.47 8.33 3haqA1 MET 20 HA -0.02 -0.00 0.56 -0.75 4.52 4.31 3haqA1 MET 20 HB2 0.16 0.09 0.13 -0.04 2.15 2.49 3haqA1 MET 20 HB3 0.13 0.10 0.10 -0.04 2.03 2.32 3haqA1 MET 20 HG2 -0.18 0.26 0.11 -0.04 2.63 2.78 3haqA1 MET 20 HG3 -0.03 -0.07 -0.17 -0.04 2.56 2.24 3haqA1 MET 20 HE3 0.04 0.00 -0.24 -0.04 2.10 1.86 3haqA1 GLY 21 H 0.08 0.57 -0.13 -0.55 8.43 8.40 3haqA1 GLY 21 HA2 -0.62 0.01 0.51 -0.51 4.01 3.41 3haqA1 GLY 21 HA3 -0.37 0.13 0.34 -0.51 4.01 3.60 3haqA1 LEU 22 H -0.07 0.63 -0.01 -0.55 8.37 8.38 3haqA1 LEU 22 HA -0.08 0.02 0.44 -0.75 4.35 3.99 3haqA1 LEU 22 HB2 -0.06 0.06 0.14 -0.04 1.64 1.73 3haqA1 LEU 22 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 3haqA1 LEU 22 HG -0.02 0.14 0.09 -0.04 1.64 1.80 3haqA1 LEU 22 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.78 3haqA1 LEU 22 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.81 3haqA1 GLY 23 H -0.14 0.50 -0.19 -0.55 8.43 8.05 3haqA1 GLY 23 HA2 -0.32 0.02 0.44 -0.51 4.01 3.64 3haqA1 GLY 23 HA3 -0.42 0.06 0.33 -0.51 4.01 3.48 3haqA1 THR 24 H -0.19 0.51 -0.22 -0.55 8.28 7.84 3haqA1 THR 24 HA -0.06 0.03 0.44 -0.75 4.39 4.05 3haqA1 THR 24 HB -0.18 0.11 0.16 -0.04 4.32 4.37 3haqA1 THR 24 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 3haqA1 LEU 25 H -0.12 0.62 -0.05 -0.55 8.37 8.27 3haqA1 LEU 25 HA -0.02 -0.00 0.46 -0.75 4.35 4.04 3haqA1 LEU 25 HB2 -0.02 0.09 0.13 -0.04 1.64 1.80 3haqA1 LEU 25 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.53 3haqA1 LEU 25 HG -0.13 0.16 0.03 -0.04 1.64 1.67 3haqA1 LEU 25 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 3haqA1 LEU 25 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.73 3haqA1 TYR 26 H 0.06 0.64 -0.10 -0.55 8.29 8.33 3haqA1 TYR 26 HA 0.04 -0.02 0.51 -0.75 4.56 4.34 3haqA1 TYR 26 HB2 -0.03 0.04 0.13 -0.04 3.06 3.16 3haqA1 TYR 26 HB3 -0.13 0.07 0.18 -0.04 2.98 3.07 3haqA1 TYR 26 HD2 0.14 0.01 0.00 -0.04 7.15 7.26 3haqA1 TYR 26 HE2 0.15 0.00 -0.03 -0.04 6.85 6.93 3haqA1 PHE 27 H 0.04 0.70 -0.11 -0.55 8.34 8.42 3haqA1 PHE 27 HA -0.00 -0.01 0.27 -0.75 4.62 4.12 3haqA1 PHE 27 HB2 0.08 0.09 0.17 -0.04 3.15 3.45 3haqA1 PHE 27 HB3 0.12 -0.07 -0.01 -0.04 3.06 3.07 3haqA1 PHE 27 HD2 0.08 0.01 -0.14 -0.04 7.28 7.19 3haqA1 PHE 27 HE2 0.19 0.02 -0.04 -0.04 7.38 7.52 3haqA1 PHE 27 HZ 0.13 0.13 0.08 -0.04 7.32 7.62 3haqA1 LEU 28 H 0.12 0.63 -0.10 -0.55 8.37 8.47 3haqA1 LEU 28 HA 0.09 -0.02 0.44 -0.75 4.35 4.11 3haqA1 LEU 28 HB2 0.05 0.03 0.11 -0.04 1.64 1.79 3haqA1 LEU 28 HB3 0.03 0.11 0.21 -0.04 1.64 1.95 3haqA1 LEU 28 HG 0.01 -0.01 -0.17 -0.04 1.64 1.43 3haqA1 LEU 28 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 3haqA1 LEU 28 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3haqA1 VAL 29 H 0.01 0.66 -0.07 -0.55 8.24 8.29 3haqA1 VAL 29 HA -0.02 -0.01 0.33 -0.75 4.13 3.68 3haqA1 VAL 29 HB -0.02 0.10 0.18 -0.04 2.12 2.34 3haqA1 VAL 29 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3haqA1 VAL 29 HG23 0.03 0.08 0.05 -0.04 0.95 1.06 3haqA1 LYS 30 H -0.12 0.56 -0.10 -0.55 8.42 8.21 3haqA1 LYS 30 HA -0.12 0.02 0.49 -0.75 4.32 3.95 3haqA1 LYS 30 HB2 -0.01 0.11 0.10 -0.04 1.87 2.02 3haqA1 LYS 30 HB3 -0.04 -0.05 -0.00 -0.04 1.79 1.66 3haqA1 LYS 30 HG2 -0.39 0.05 0.07 -0.04 1.46 1.15 3haqA1 LYS 30 HG3 -0.51 -0.01 -0.01 -0.04 1.46 0.88 3haqA1 LYS 30 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 3haqA1 LYS 30 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 3haqA1 LYS 30 HE2 0.06 0.02 -0.01 -0.04 2.99 3.01 3haqA1 LYS 30 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.02 3haqA1 GLY 31 H -0.14 0.55 -0.23 -0.55 8.43 8.06 3haqA1 GLY 31 HA2 -1.33 -0.03 0.36 -0.51 4.01 2.51 3haqA1 GLY 31 HA3 -0.27 0.08 0.32 -0.51 4.01 3.63 3haqA1 MET 32 H -0.11 0.53 -0.16 -0.55 8.47 8.18 3haqA1 MET 32 HA -0.06 0.00 0.52 -0.75 4.52 4.23 3haqA1 MET 32 HB2 -0.04 0.11 0.09 -0.04 2.15 2.26 3haqA1 MET 32 HB3 -0.03 0.00 0.04 -0.04 2.03 2.00 3haqA1 MET 32 HG2 -0.02 0.00 0.07 -0.04 2.63 2.64 3haqA1 MET 32 HG3 -0.01 -0.06 -0.02 -0.04 2.56 2.43 3haqA1 MET 32 HE3 -0.01 0.00 0.00 -0.04 2.10 2.06 3haqA1 GLY 33 H -0.12 0.35 -0.29 -0.55 8.43 7.82 3haqA1 GLY 33 HA2 -0.04 0.05 0.50 -0.51 4.01 4.02 3haqA1 GLY 33 HA3 -0.06 0.04 0.30 -0.51 4.01 3.78 3haqA1 VAL 34 H -0.16 0.24 -0.53 -0.55 8.24 7.24 3haqA1 VAL 34 HA 0.01 0.00 0.42 -0.75 4.13 3.81 3haqA1 VAL 34 HB -0.26 0.00 0.10 -0.04 2.12 1.92 3haqA1 VAL 34 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 3haqA1 VAL 34 HG23 -0.19 0.05 -0.02 -0.04 0.95 0.75 3haqA1 SER 35 H 0.06 0.02 0.20 -0.55 8.46 8.20 3haqA1 SER 35 HA 0.01 0.34 1.00 -0.75 4.49 5.09 3haqA1 SER 35 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 3haqA1 SER 35 HB3 0.01 0.11 0.01 -0.04 3.93 4.03 3haqA1 ASP 36 H 0.13 -0.00 0.12 -0.55 8.40 8.10 3haqA1 ASP 36 HA 0.09 0.13 0.49 -0.75 4.63 4.57 3haqA1 ASP 36 HB2 0.33 0.11 0.20 -0.04 2.71 3.30 3haqA1 ASP 36 HB3 0.16 -0.02 0.18 -0.04 2.70 2.98 3haqA1 PRO 37 HA 0.01 0.16 0.39 -0.51 4.44 4.50 3haqA1 PRO 37 HB2 0.00 0.03 0.02 -0.04 2.28 2.29 3haqA1 PRO 37 HB3 0.01 0.13 0.15 -0.04 2.02 2.27 3haqA1 PRO 37 HG2 0.03 -0.09 0.15 -0.04 2.03 2.07 3haqA1 PRO 37 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 3haqA1 PRO 37 HD2 0.05 -0.07 0.30 -0.04 3.68 3.91 3haqA1 PRO 37 HD3 0.03 0.34 0.29 -0.04 3.65 4.26 3haqA1 ASP 38 H 0.03 -0.00 -0.10 -0.55 8.40 7.78 3haqA1 ASP 38 HA -0.02 0.14 0.56 -0.75 4.63 4.56 3haqA1 ASP 38 HB2 0.06 -0.31 0.11 -0.04 2.71 2.53 3haqA1 ASP 38 HB3 0.10 0.25 -0.08 -0.04 2.70 2.92 3haqA1 ALA 39 H -0.04 -0.05 -0.13 -0.55 8.40 7.63 3haqA1 ALA 39 HA 0.00 0.19 0.37 -0.75 4.34 4.16 3haqA1 ALA 39 HB3 -0.59 0.00 -0.03 -0.04 1.41 0.75 3haqA1 LYS 40 H 0.02 0.48 -0.24 -0.55 8.42 8.12 3haqA1 LYS 40 HA 0.08 0.09 0.39 -0.75 4.32 4.11 3haqA1 LYS 40 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 3haqA1 LYS 40 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.70 3haqA1 LYS 40 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 3haqA1 LYS 40 HG3 0.01 0.06 -0.41 -0.04 1.46 1.08 3haqA1 LYS 40 HD2 0.00 0.06 -0.08 -0.04 1.69 1.64 3haqA1 LYS 40 HD3 0.00 -0.08 -0.03 -0.04 1.68 1.53 3haqA1 LYS 40 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3haqA1 LYS 40 HE3 -0.01 -0.10 0.00 -0.04 2.99 2.85 3haqA1 LYS 41 H -0.02 0.37 -0.31 -0.55 8.42 7.92 3haqA1 LYS 41 HA -0.05 0.00 0.44 -0.75 4.32 3.96 3haqA1 LYS 41 HB2 -0.10 0.00 0.14 -0.04 1.87 1.87 3haqA1 LYS 41 HB3 -0.29 0.00 0.13 -0.04 1.79 1.59 3haqA1 LYS 41 HG2 -0.29 -0.02 -0.09 -0.04 1.46 1.02 3haqA1 LYS 41 HG3 -0.12 -0.03 0.06 -0.04 1.46 1.33 3haqA1 LYS 41 HD2 -0.17 0.00 0.01 -0.04 1.69 1.49 3haqA1 LYS 41 HD3 -0.13 -0.02 -0.01 -0.04 1.68 1.48 3haqA1 LYS 41 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 3haqA1 LYS 41 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 3haqA1 PHE 42 H 0.03 0.42 -0.08 -0.55 8.34 8.16 3haqA1 PHE 42 HA -0.04 0.02 0.61 -0.75 4.62 4.46 3haqA1 PHE 42 HB2 -0.16 0.17 0.19 -0.04 3.15 3.31 3haqA1 PHE 42 HB3 -0.20 -0.02 -0.00 -0.04 3.06 2.79 3haqA1 PHE 42 HD2 -0.07 0.08 0.05 -0.04 7.28 7.29 3haqA1 PHE 42 HE2 -0.03 0.11 0.01 -0.04 7.38 7.43 3haqA1 PHE 42 HZ -0.04 -0.03 -0.33 -0.04 7.32 6.88 3haqA1 TYR 43 H 0.23 0.54 -0.10 -0.55 8.29 8.42 3haqA1 TYR 43 HA -0.01 0.04 0.51 -0.75 4.56 4.34 3haqA1 TYR 43 HB2 -0.01 0.10 0.16 -0.04 3.06 3.27 3haqA1 TYR 43 HB3 0.00 -0.01 -0.05 -0.04 2.98 2.89 3haqA1 TYR 43 HD2 -0.05 0.13 -0.05 -0.04 7.15 7.13 3haqA1 TYR 43 HE2 -0.11 -0.03 -0.06 -0.04 6.85 6.61 3haqA1 ALA 44 H 0.11 0.57 -0.06 -0.55 8.40 8.47 3haqA1 ALA 44 HA 0.09 0.04 0.49 -0.75 4.34 4.20 3haqA1 ALA 44 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3haqA1 ILE 45 H 0.04 0.45 -0.13 -0.55 8.25 8.06 3haqA1 ILE 45 HA 0.06 0.03 0.42 -0.75 4.18 3.94 3haqA1 ILE 45 HB 0.06 0.09 0.16 -0.04 1.89 2.16 3haqA1 ILE 45 HG12 0.01 -0.05 0.04 -0.04 1.49 1.46 3haqA1 ILE 45 HG13 -0.02 0.14 0.14 -0.04 1.21 1.43 3haqA1 ILE 45 HG23 0.08 -0.03 -0.08 -0.04 0.93 0.87 3haqA1 ILE 45 HD13 -0.09 -0.03 -0.06 -0.04 0.88 0.66 3haqA1 THR 46 H 0.07 0.47 -0.19 -0.55 8.28 8.09 3haqA1 THR 46 HA 0.12 0.02 0.35 -0.75 4.39 4.13 3haqA1 THR 46 HB -0.13 0.07 0.11 -0.04 4.32 4.32 3haqA1 THR 46 HG23 -0.09 -0.01 0.04 -0.04 1.22 1.12 3haqA1 THR 47 H 0.14 0.63 -0.14 -0.55 8.28 8.35 3haqA1 THR 47 HA 0.38 0.05 0.62 -0.75 4.39 4.69 3haqA1 THR 47 HB 0.14 0.04 0.10 -0.04 4.32 4.56 3haqA1 THR 47 HG23 0.14 -0.02 -0.02 -0.04 1.22 1.28 3haqA1 LEU 48 H 0.11 0.44 -0.26 -0.55 8.37 8.12 3haqA1 LEU 48 HA 0.09 0.00 0.36 -0.75 4.35 4.04 3haqA1 LEU 48 HB2 0.06 0.00 0.13 -0.04 1.64 1.79 3haqA1 LEU 48 HB3 0.08 0.00 0.16 -0.04 1.64 1.84 3haqA1 LEU 48 HG 0.07 -0.03 -0.15 -0.04 1.64 1.49 3haqA1 LEU 48 HD13 0.03 -0.04 0.04 -0.04 0.93 0.91 3haqA1 LEU 48 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 3haqA1 VAL 49 H 0.13 0.37 -0.32 -0.55 8.24 7.87 3haqA1 VAL 49 HA 0.12 0.01 0.48 -0.75 4.13 3.99 3haqA1 VAL 49 HB 0.16 0.22 0.16 -0.04 2.12 2.61 3haqA1 VAL 49 HG13 0.10 -0.03 -0.08 -0.04 0.97 0.93 3haqA1 VAL 49 HG23 0.08 0.09 0.07 -0.04 0.95 1.14 3haqA1 PRO 50 HA 0.13 -0.01 0.64 -0.51 4.44 4.69 3haqA1 PRO 50 HB2 0.01 0.19 0.08 -0.04 2.28 2.52 3haqA1 PRO 50 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 3haqA1 PRO 50 HG2 0.12 0.09 0.05 -0.04 2.03 2.25 3haqA1 PRO 50 HG3 0.19 0.02 -0.02 -0.04 2.03 2.17 3haqA1 PRO 50 HD2 0.23 0.21 -0.11 -0.04 3.68 3.96 3haqA1 PRO 50 HD3 0.26 0.12 0.13 -0.04 3.65 4.12 3haqA1 ALA 51 H 0.11 0.37 -0.38 -0.55 8.40 7.96 3haqA1 ALA 51 HA 0.11 0.04 0.49 -0.75 4.34 4.22 3haqA1 ALA 51 HB3 0.07 0.04 0.04 -0.04 1.41 1.53 3haqA1 ILE 52 H 0.11 0.65 0.02 -0.55 8.25 8.47 3haqA1 ILE 52 HA 0.07 0.04 0.65 -0.75 4.18 4.19 3haqA1 ILE 52 HB 0.12 0.10 0.17 -0.04 1.89 2.25 3haqA1 ILE 52 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 3haqA1 ILE 52 HG13 0.05 0.03 0.09 -0.04 1.21 1.34 3haqA1 ILE 52 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.90 3haqA1 ILE 52 HD13 0.09 -0.01 -0.07 -0.04 0.88 0.84 3haqA1 ALA 53 H 0.15 0.53 -0.07 -0.55 8.40 8.46 3haqA1 ALA 53 HA 0.15 -0.03 0.42 -0.75 4.34 4.12 3haqA1 ALA 53 HB3 0.21 0.01 0.10 -0.04 1.41 1.69 3haqA1 PHE 54 H 0.26 0.85 -0.10 -0.55 8.34 8.80 3haqA1 PHE 54 HA 0.07 -0.03 0.50 -0.75 4.62 4.41 3haqA1 PHE 54 HB2 0.02 -0.04 -0.11 -0.04 3.15 2.98 3haqA1 PHE 54 HB3 0.03 0.12 0.15 -0.04 3.06 3.32 3haqA1 PHE 54 HD2 0.02 0.13 0.04 -0.04 7.28 7.43 3haqA1 PHE 54 HE2 0.01 0.00 -0.06 -0.04 7.38 7.30 3haqA1 PHE 54 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 3haqA1 THR 55 H 0.16 0.47 -0.18 -0.55 8.28 8.18 3haqA1 THR 55 HA -0.25 0.03 0.48 -0.75 4.39 3.89 3haqA1 THR 55 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 3haqA1 THR 55 HG23 0.15 0.13 0.11 -0.04 1.22 1.57 3haqA1 MET 56 H 0.00 0.44 -0.26 -0.55 8.47 8.11 3haqA1 MET 56 HA -0.14 0.05 0.57 -0.75 4.52 4.25 3haqA1 MET 56 HB2 -0.09 0.05 0.11 -0.04 2.15 2.19 3haqA1 MET 56 HB3 -0.25 -0.07 -0.07 -0.04 2.03 1.60 3haqA1 MET 56 HG2 -0.02 0.19 -0.05 -0.04 2.63 2.71 3haqA1 MET 56 HG3 -0.10 -0.07 -0.06 -0.04 2.56 2.28 3haqA1 MET 56 HE3 0.05 0.01 -0.16 -0.04 2.10 1.95 3haqA1 TYR 57 H 0.12 0.83 0.05 -0.55 8.29 8.74 3haqA1 TYR 57 HA -0.12 -0.05 0.43 -0.75 4.56 4.07 3haqA1 TYR 57 HB2 -0.04 0.15 0.11 -0.04 3.06 3.24 3haqA1 TYR 57 HB3 -0.04 0.04 -0.02 -0.04 2.98 2.92 3haqA1 TYR 57 HD2 0.00 0.16 0.05 -0.04 7.15 7.33 3haqA1 TYR 57 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 3haqA1 LEU 58 H -0.17 0.55 -0.28 -0.55 8.37 7.93 3haqA1 LEU 58 HA -0.08 0.02 0.39 -0.75 4.35 3.92 3haqA1 LEU 58 HB2 -0.51 -0.02 0.07 -0.04 1.64 1.13 3haqA1 LEU 58 HB3 -0.41 0.09 0.13 -0.04 1.64 1.41 3haqA1 LEU 58 HG -0.13 0.01 -0.23 -0.04 1.64 1.25 3haqA1 LEU 58 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.78 3haqA1 LEU 58 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 3haqA1 SER 59 H -0.13 0.55 -0.08 -0.55 8.46 8.25 3haqA1 SER 59 HA -0.02 0.02 0.51 -0.75 4.49 4.24 3haqA1 SER 59 HB2 -0.15 0.11 0.15 -0.04 3.95 4.01 3haqA1 SER 59 HB3 -0.10 -0.12 -0.06 -0.04 3.93 3.61 3haqA1 MET 60 H -0.13 0.56 -0.18 -0.55 8.47 8.18 3haqA1 MET 60 HA -0.00 0.33 0.46 -0.75 4.52 4.56 3haqA1 MET 60 HB2 -0.26 0.06 0.12 -0.04 2.15 2.03 3haqA1 MET 60 HB3 -0.30 -0.09 0.00 -0.04 2.03 1.60 3haqA1 MET 60 HG2 -0.19 0.05 0.03 -0.04 2.63 2.48 3haqA1 MET 60 HG3 -0.30 0.22 0.01 -0.04 2.56 2.45 3haqA1 MET 60 HE3 -0.75 0.00 -0.18 -0.04 2.10 1.13 3haqA1 LEU 61 H -0.02 0.73 -0.03 -0.55 8.37 8.50 3haqA1 LEU 61 HA 0.09 -0.09 0.42 -0.75 4.35 4.01 3haqA1 LEU 61 HB2 0.09 -0.02 -0.00 -0.04 1.64 1.66 3haqA1 LEU 61 HB3 0.02 0.14 0.18 -0.04 1.64 1.93 3haqA1 LEU 61 HG 0.03 0.06 -0.21 -0.04 1.64 1.48 3haqA1 LEU 61 HD13 0.21 -0.03 0.00 -0.04 0.93 1.07 3haqA1 LEU 61 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 3haqA1 LEU 62 H 0.03 0.41 -0.44 -0.55 8.37 7.83 3haqA1 LEU 62 HA -0.00 0.07 0.51 -0.75 4.35 4.18 3haqA1 LEU 62 HB2 0.11 0.07 0.12 -0.04 1.64 1.91 3haqA1 LEU 62 HB3 0.11 -0.06 0.16 -0.04 1.64 1.81 3haqA1 LEU 62 HG 0.00 0.03 -0.03 -0.04 1.64 1.59 3haqA1 LEU 62 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 3haqA1 LEU 62 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3haqA1 GLY 63 H 0.03 0.43 -0.40 -0.55 8.43 7.95 3haqA1 GLY 63 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 3haqA1 GLY 63 HA3 -0.14 0.09 0.58 -0.51 4.01 4.04 3haqA1 TYR 64 H 0.13 0.57 0.05 -0.55 8.29 8.49 3haqA1 TYR 64 HA -0.02 0.19 0.89 -0.75 4.56 4.87 3haqA1 TYR 64 HB2 -0.09 0.03 -0.04 -0.04 3.06 2.92 3haqA1 TYR 64 HB3 -0.07 -0.11 0.06 -0.04 2.98 2.81 3haqA1 TYR 64 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 3haqA1 TYR 64 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3haqA1 GLY 65 H 0.00 0.19 0.13 -0.55 8.43 8.21 3haqA1 GLY 65 HA2 -1.86 0.02 0.28 -0.51 4.01 1.94 3haqA1 GLY 65 HA3 -0.70 0.03 0.38 -0.51 4.01 3.22 3haqA1 LEU 66 H -0.04 0.23 -0.16 -0.55 8.37 7.85 3haqA1 LEU 66 HA -0.16 0.16 1.07 -0.75 4.35 4.67 3haqA1 LEU 66 HB2 -0.31 -0.00 -0.22 -0.04 1.64 1.06 3haqA1 LEU 66 HB3 -0.12 0.09 -0.06 -0.04 1.64 1.50 3haqA1 LEU 66 HG -0.20 0.11 -0.25 -0.04 1.64 1.26 3haqA1 LEU 66 HD13 -1.04 0.00 -0.28 -0.04 0.93 -0.42 3haqA1 LEU 66 HD23 -0.20 -0.00 -0.10 -0.04 0.89 0.55 3haqA1 THR 67 H 0.10 0.71 0.41 -0.55 8.28 8.94 3haqA1 THR 67 HA 0.07 0.19 0.81 -0.75 4.39 4.71 3haqA1 THR 67 HB 0.26 -0.07 -0.14 -0.04 4.32 4.34 3haqA1 THR 67 HG23 0.11 0.01 -0.13 -0.04 1.22 1.17 3haqA1 MET 68 H 0.00 0.20 0.17 -0.55 8.47 8.30 3haqA1 MET 68 HA -0.03 0.31 0.89 -0.75 4.52 4.94 3haqA1 MET 68 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.14 3haqA1 MET 68 HB3 -0.05 -0.01 -0.13 -0.04 2.03 1.81 3haqA1 MET 68 HG2 -0.04 -0.09 -0.28 -0.04 2.63 2.19 3haqA1 MET 68 HG3 -0.04 0.01 -0.09 -0.04 2.56 2.41 3haqA1 MET 68 HE3 -0.07 -0.01 -0.37 -0.04 2.10 1.61 3haqA1 VAL 69 H -0.01 0.77 0.29 -0.55 8.24 8.74 3haqA1 VAL 69 HA 0.02 0.20 0.99 -0.75 4.13 4.58 3haqA1 VAL 69 HB 0.22 0.03 0.06 -0.04 2.12 2.39 3haqA1 VAL 69 HG13 0.12 0.02 -0.28 -0.04 0.97 0.80 3haqA1 VAL 69 HG23 0.04 0.01 -0.17 -0.04 0.95 0.80 3haqA1 PRO 70 HA -0.13 0.27 0.82 -0.51 4.44 4.88 3haqA1 PRO 70 HB2 -0.02 -0.03 0.03 -0.04 2.28 2.22 3haqA1 PRO 70 HB3 -0.04 -0.02 0.05 -0.04 2.02 1.97 3haqA1 PRO 70 HG2 0.02 0.01 0.20 -0.04 2.03 2.22 3haqA1 PRO 70 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 3haqA1 PRO 70 HD2 0.02 0.13 0.24 -0.04 3.68 4.04 3haqA1 PRO 70 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 3haqA1 PHE 71 H -0.41 0.70 0.41 -0.55 8.34 8.49 3haqA1 PHE 71 HA -0.11 0.03 0.35 -0.75 4.62 4.14 3haqA1 PHE 71 HB2 -0.37 -0.24 0.08 -0.04 3.15 2.58 3haqA1 PHE 71 HB3 -0.16 0.24 0.13 -0.04 3.06 3.23 3haqA1 PHE 71 HD2 -0.91 -0.06 -0.33 -0.04 7.28 5.93 3haqA1 PHE 71 HE2 -0.27 0.04 -0.09 -0.04 7.38 7.02 3haqA1 PHE 71 HZ -0.21 0.18 -0.00 -0.04 7.32 7.25 3haqA1 GLY 72 H 0.09 0.06 0.19 -0.55 8.43 8.22 3haqA1 GLY 72 HA2 0.20 -0.02 0.36 -0.51 4.01 4.04 3haqA1 GLY 72 HA3 0.05 0.15 0.48 -0.51 4.01 4.18 3haqA1 GLY 73 H -0.02 0.02 -0.21 -0.55 8.43 7.67 3haqA1 GLY 73 HA2 -0.02 -0.02 0.25 -0.51 4.01 3.70 3haqA1 GLY 73 HA3 -0.01 0.07 0.30 -0.51 4.01 3.85 3haqA1 GLU 74 H -0.16 0.24 -0.20 -0.55 8.60 7.93 3haqA1 GLU 74 HA -0.11 0.09 0.77 -0.75 4.29 4.29 3haqA1 GLU 74 HB2 -0.22 0.13 -0.15 -0.04 2.09 1.81 3haqA1 GLU 74 HB3 -0.22 0.03 -0.21 -0.04 1.99 1.56 3haqA1 GLU 74 HG2 -0.08 -0.04 0.08 -0.04 2.34 2.25 3haqA1 GLU 74 HG3 -0.08 0.07 -0.19 -0.04 2.34 2.11 3haqA1 GLN 75 H -0.12 0.17 0.13 -0.55 8.47 8.10 3haqA1 GLN 75 HA -0.15 0.10 0.54 -0.75 4.36 4.10 3haqA1 GLN 75 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 3haqA1 GLN 75 HB3 -0.08 0.00 0.10 -0.04 2.02 2.00 3haqA1 GLN 75 HG2 -0.05 -0.01 -0.08 -0.04 2.40 2.22 3haqA1 GLN 75 HG3 -0.07 -0.01 -0.20 -0.04 2.39 2.07 3haqA1 GLN 75 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.84 3haqA1 GLN 75 HE22 -0.04 0.03 -0.18 -0.04 7.69 7.46 3haqA1 ASN 76 H -0.22 0.62 0.20 -0.55 8.53 8.58 3haqA1 ASN 76 HA -0.18 0.15 0.86 -0.75 4.76 4.84 3haqA1 ASN 76 HB2 -0.33 0.08 0.13 -0.04 2.88 2.72 3haqA1 ASN 76 HB3 -0.20 0.05 0.01 -0.04 2.79 2.61 3haqA1 ASN 76 HD21 -1.28 0.22 0.01 -0.04 7.03 5.95 3haqA1 ASN 76 HD22 -2.44 0.02 0.07 -0.04 7.74 5.36 3haqA1 PRO 77 HA -0.08 0.26 0.72 -0.51 4.44 4.82 3haqA1 PRO 77 HB2 -0.16 -0.06 -0.01 -0.04 2.28 2.01 3haqA1 PRO 77 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 3haqA1 PRO 77 HG2 -0.04 -0.09 0.16 -0.04 2.03 2.02 3haqA1 PRO 77 HG3 -0.05 0.03 0.12 -0.04 2.03 2.09 3haqA1 PRO 77 HD2 -0.07 0.09 0.27 -0.04 3.68 3.92 3haqA1 PRO 77 HD3 -0.08 0.22 0.27 -0.04 3.65 4.02 3haqA1 ILE 78 H -0.07 0.74 0.39 -0.55 8.25 8.76 3haqA1 ILE 78 HA 0.04 0.06 0.79 -0.75 4.18 4.32 3haqA1 ILE 78 HB 0.09 -0.04 0.04 -0.04 1.89 1.93 3haqA1 ILE 78 HG12 0.08 0.07 -0.29 -0.04 1.49 1.31 3haqA1 ILE 78 HG13 0.10 0.29 -0.01 -0.04 1.21 1.54 3haqA1 ILE 78 HG23 0.16 -0.02 -0.25 -0.04 0.93 0.77 3haqA1 ILE 78 HD13 0.09 0.04 -0.13 -0.04 0.88 0.84 3haqA1 TYR 79 H 0.17 0.15 0.10 -0.55 8.29 8.16 3haqA1 TYR 79 HA -0.07 0.31 1.05 -0.75 4.56 5.09 3haqA1 TYR 79 HB2 -0.05 -0.04 0.22 -0.04 3.06 3.15 3haqA1 TYR 79 HB3 -0.20 -0.10 0.11 -0.04 2.98 2.74 3haqA1 TYR 79 HD2 -0.08 0.04 -0.06 -0.04 7.15 7.02 3haqA1 TYR 79 HE2 -0.01 0.05 -0.08 -0.04 6.85 6.76 3haqA1 TRP 80 H 0.16 0.33 0.08 -0.55 7.97 7.99 3haqA1 TRP 80 HA 0.26 0.12 0.57 -0.75 4.62 4.81 3haqA1 TRP 80 HB2 0.01 -0.00 0.05 -0.04 3.23 3.25 3haqA1 TRP 80 HB3 0.01 0.10 -0.04 -0.04 3.23 3.26 3haqA1 TRP 80 HD1 -0.01 0.05 -0.26 -0.04 7.22 6.96 3haqA1 TRP 80 HE1 0.02 0.07 -0.17 -0.04 10.20 10.07 3haqA1 TRP 80 HE3 0.02 -0.08 -0.21 -0.04 7.59 7.28 3haqA1 TRP 80 HZ2 0.05 0.02 -0.01 -0.04 7.44 7.46 3haqA1 TRP 80 HZ3 0.02 -0.00 -0.06 -0.04 7.13 7.05 3haqA1 TRP 80 HH2 0.02 0.04 -0.03 -0.04 7.19 7.18 3haqA1 ALA 81 H -0.52 0.45 -0.07 -0.55 8.40 7.71 3haqA1 ALA 81 HA -0.52 0.08 0.44 -0.75 4.34 3.59 3haqA1 ALA 81 HB3 -0.60 0.02 0.07 -0.04 1.41 0.87 3haqA1 ARG 82 H -0.36 0.29 -0.40 -0.55 8.46 7.43 3haqA1 ARG 82 HA -0.87 0.06 0.42 -0.75 4.34 3.19 3haqA1 ARG 82 HB2 -1.13 0.13 0.03 -0.04 1.90 0.89 3haqA1 ARG 82 HB3 -2.42 -0.02 -0.00 -0.04 1.80 -0.69 3haqA1 ARG 82 HG2 -0.71 -0.03 0.00 -0.04 1.67 0.90 3haqA1 ARG 82 HG3 -0.42 0.10 0.06 -0.04 1.67 1.36 3haqA1 ARG 82 HD2 -0.79 0.04 0.01 -0.04 3.22 2.44 3haqA1 ARG 82 HD3 -0.85 -0.03 -0.00 -0.04 3.22 2.30 3haqA1 TYR 83 H -0.07 0.41 -0.32 -0.55 8.29 7.76 3haqA1 TYR 83 HA -0.09 0.05 0.43 -0.75 4.56 4.19 3haqA1 TYR 83 HB2 0.07 0.12 0.06 -0.04 3.06 3.27 3haqA1 TYR 83 HB3 0.06 0.04 0.04 -0.04 2.98 3.08 3haqA1 TYR 83 HD2 0.13 0.06 0.07 -0.04 7.15 7.37 3haqA1 TYR 83 HE2 0.27 0.03 -0.10 -0.04 6.85 7.00 3haqA1 ALA 84 H 0.07 0.20 -0.16 -0.55 8.40 7.96 3haqA1 ALA 84 HA 0.13 0.07 0.47 -0.75 4.34 4.26 3haqA1 ALA 84 HB3 0.14 0.06 0.09 -0.04 1.41 1.66 3haqA1 ASP 85 H -0.22 0.32 -0.36 -0.55 8.40 7.59 3haqA1 ASP 85 HA 0.08 0.07 0.41 -0.75 4.63 4.44 3haqA1 ASP 85 HB2 -0.16 0.02 0.05 -0.04 2.71 2.57 3haqA1 ASP 85 HB3 -0.48 0.13 0.19 -0.04 2.70 2.50 3haqA1 TRP 86 H -0.36 0.72 0.10 -0.55 7.97 7.88 3haqA1 TRP 86 HA -0.17 -0.09 0.47 -0.75 4.62 4.08 3haqA1 TRP 86 HB2 -0.20 0.05 0.16 -0.04 3.23 3.20 3haqA1 TRP 86 HB3 -0.28 -0.03 0.03 -0.04 3.23 2.90 3haqA1 TRP 86 HD1 -0.19 -0.08 -0.02 -0.04 7.22 6.88 3haqA1 TRP 86 HE1 -0.12 -0.03 0.00 -0.04 10.20 10.01 3haqA1 TRP 86 HE3 -0.46 0.01 -0.08 -0.04 7.59 7.01 3haqA1 TRP 86 HZ2 -0.49 -0.03 -0.00 -0.04 7.44 6.88 3haqA1 TRP 86 HZ3 -0.53 0.02 -0.08 -0.04 7.13 6.50 3haqA1 TRP 86 HH2 -1.22 -0.01 -0.03 -0.04 7.19 5.89 3haqA1 LEU 87 H 0.03 0.64 -0.28 -0.55 8.37 8.21 3haqA1 LEU 87 HA -0.11 -0.03 0.40 -0.75 4.35 3.86 3haqA1 LEU 87 HB2 -0.13 0.10 0.10 -0.04 1.64 1.67 3haqA1 LEU 87 HB3 -0.55 0.08 0.05 -0.04 1.64 1.18 3haqA1 LEU 87 HG -0.75 0.00 -0.16 -0.04 1.64 0.70 3haqA1 LEU 87 HD13 -0.13 -0.02 0.04 -0.04 0.93 0.78 3haqA1 LEU 87 HD23 -0.37 -0.01 -0.04 -0.04 0.89 0.44 3haqA1 PHE 88 H -0.01 0.34 -0.23 -0.55 8.34 7.88 3haqA1 PHE 88 HA 0.06 0.16 0.96 -0.75 4.62 5.05 3haqA1 PHE 88 HB2 0.05 0.09 0.06 -0.04 3.15 3.31 3haqA1 PHE 88 HB3 0.05 -0.05 0.05 -0.04 3.06 3.07 3haqA1 PHE 88 HD2 0.04 0.13 0.05 -0.04 7.28 7.46 3haqA1 PHE 88 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 3haqA1 PHE 88 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.28 3haqA1 THR 89 H 0.16 0.44 0.10 -0.55 8.28 8.43 3haqA1 THR 89 HA 0.13 0.11 0.74 -0.75 4.39 4.63 3haqA1 THR 89 HB 0.10 -0.04 0.02 -0.04 4.32 4.37 3haqA1 THR 89 HG23 0.16 0.03 0.05 -0.04 1.22 1.42 3haqA1 THR 90 H 0.01 0.44 0.10 -0.55 8.28 8.28 3haqA1 THR 90 HA 0.01 0.04 0.57 -0.75 4.39 4.25 3haqA1 THR 90 HB -0.24 -0.06 0.02 -0.04 4.32 4.00 3haqA1 THR 90 HG23 -0.82 -0.02 0.06 -0.04 1.22 0.40 3haqA1 PRO 91 HA 0.15 0.03 0.64 -0.51 4.44 4.74 3haqA1 PRO 91 HB2 0.10 0.01 -0.05 -0.04 2.28 2.29 3haqA1 PRO 91 HB3 0.09 -0.00 0.10 -0.04 2.02 2.16 3haqA1 PRO 91 HG2 0.10 0.07 0.01 -0.04 2.03 2.17 3haqA1 PRO 91 HG3 0.03 0.16 0.10 -0.04 2.03 2.28 3haqA1 PRO 91 HD2 0.05 -0.03 -0.49 -0.04 3.68 3.17 3haqA1 PRO 91 HD3 0.02 0.12 -0.00 -0.04 3.65 3.75 3haqA1 LEU 92 H 0.11 0.35 -0.43 -0.55 8.37 7.87 3haqA1 LEU 92 HA 0.10 0.02 0.61 -0.75 4.35 4.32 3haqA1 LEU 92 HB2 0.10 0.10 0.25 -0.04 1.64 2.05 3haqA1 LEU 92 HB3 0.09 -0.02 0.09 -0.04 1.64 1.75 3haqA1 LEU 92 HG 0.14 0.13 0.12 -0.04 1.64 1.99 3haqA1 LEU 92 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 3haqA1 LEU 92 HD23 0.08 -0.03 0.04 -0.04 0.89 0.94 3haqA1 LEU 93 H 0.07 0.66 -0.05 -0.55 8.37 8.50 3haqA1 LEU 93 HA -0.12 0.00 0.45 -0.75 4.35 3.92 3haqA1 LEU 93 HB2 0.19 0.14 0.23 -0.04 1.64 2.15 3haqA1 LEU 93 HB3 -0.17 -0.05 0.03 -0.04 1.64 1.41 3haqA1 LEU 93 HG -0.06 0.07 0.10 -0.04 1.64 1.70 3haqA1 LEU 93 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3haqA1 LEU 93 HD23 -0.90 -0.02 0.08 -0.04 0.89 0.02 3haqA1 LEU 94 H 0.17 0.52 -0.12 -0.55 8.37 8.39 3haqA1 LEU 94 HA 0.13 0.00 0.40 -0.75 4.35 4.13 3haqA1 LEU 94 HB2 0.15 0.09 0.10 -0.04 1.64 1.95 3haqA1 LEU 94 HB3 0.13 -0.07 -0.02 -0.04 1.64 1.63 3haqA1 LEU 94 HG 0.35 0.26 0.05 -0.04 1.64 2.25 3haqA1 LEU 94 HD13 0.18 -0.03 -0.11 -0.04 0.93 0.93 3haqA1 LEU 94 HD23 -0.26 -0.02 -0.05 -0.04 0.89 0.53 3haqA1 LEU 95 H 0.13 0.59 -0.27 -0.55 8.37 8.28 3haqA1 LEU 95 HA 0.12 -0.04 0.50 -0.75 4.35 4.17 3haqA1 LEU 95 HB2 0.09 0.14 0.17 -0.04 1.64 2.00 3haqA1 LEU 95 HB3 0.09 0.20 0.17 -0.04 1.64 2.06 3haqA1 LEU 95 HG 0.01 -0.04 -0.14 -0.04 1.64 1.42 3haqA1 LEU 95 HD13 0.03 -0.03 0.00 -0.04 0.93 0.89 3haqA1 LEU 95 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 3haqA1 ASP 96 H 0.17 0.58 -0.09 -0.55 8.40 8.51 3haqA1 ASP 96 HA 0.27 -0.02 0.41 -0.75 4.63 4.53 3haqA1 ASP 96 HB2 0.34 0.26 0.19 -0.04 2.71 3.46 3haqA1 ASP 96 HB3 0.45 -0.05 -0.09 -0.04 2.70 2.97 3haqA1 LEU 97 H 0.31 0.44 -0.29 -0.55 8.37 8.28 3haqA1 LEU 97 HA 0.33 0.01 0.40 -0.75 4.35 4.33 3haqA1 LEU 97 HB2 0.45 0.15 0.12 -0.04 1.64 2.32 3haqA1 LEU 97 HB3 0.66 -0.05 0.00 -0.04 1.64 2.21 3haqA1 LEU 97 HG 0.43 0.18 0.03 -0.04 1.64 2.24 3haqA1 LEU 97 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 3haqA1 LEU 97 HD23 0.26 -0.01 -0.09 -0.04 0.89 1.01 3haqA1 ALA 98 H 0.20 0.52 -0.15 -0.55 8.40 8.43 3haqA1 ALA 98 HA -0.70 -0.02 0.32 -0.75 4.34 3.19 3haqA1 ALA 98 HB3 0.05 0.03 0.08 -0.04 1.41 1.52 3haqA1 LEU 99 H 0.07 0.58 -0.24 -0.55 8.37 8.23 3haqA1 LEU 99 HA -0.05 0.03 0.48 -0.75 4.35 4.06 3haqA1 LEU 99 HB2 -0.02 0.11 0.13 -0.04 1.64 1.82 3haqA1 LEU 99 HB3 -0.24 -0.04 0.02 -0.04 1.64 1.34 3haqA1 LEU 99 HG -0.05 0.15 -0.01 -0.04 1.64 1.69 3haqA1 LEU 99 HD13 -0.29 -0.02 -0.08 -0.04 0.93 0.51 3haqA1 LEU 99 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 3haqA1 LEU 100 H 0.24 0.49 -0.11 -0.55 8.37 8.44 3haqA1 LEU 100 HA 0.15 0.00 0.43 -0.75 4.35 4.17 3haqA1 LEU 100 HB2 0.15 0.00 0.18 -0.04 1.64 1.93 3haqA1 LEU 100 HB3 0.06 0.00 0.03 -0.04 1.64 1.70 3haqA1 LEU 100 HG 0.01 -0.02 -0.02 -0.04 1.64 1.57 3haqA1 LEU 100 HD13 -0.28 -0.02 -0.02 -0.04 0.93 0.56 3haqA1 LEU 100 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.75 3haqA1 VAL 101 H -0.19 0.33 -0.39 -0.55 8.24 7.44 3haqA1 VAL 101 HA -0.19 0.21 0.73 -0.75 4.13 4.12 3haqA1 VAL 101 HB -0.42 -0.05 -0.08 -0.04 2.12 1.52 3haqA1 VAL 101 HG13 -0.80 0.02 -0.11 -0.04 0.97 0.04 3haqA1 VAL 101 HG23 -0.73 0.01 -0.08 -0.04 0.95 0.11 3haqA1 ASP 102 H -0.12 0.26 -0.34 -0.55 8.40 7.65 3haqA1 ASP 102 HA -0.10 0.00 0.33 -0.75 4.63 4.11 3haqA1 ASP 102 HB2 -0.09 0.18 -0.15 -0.04 2.71 2.60 3haqA1 ASP 102 HB3 -0.07 0.00 0.18 -0.04 2.70 2.77 3haqA1 ALA 103 H -0.29 0.45 -0.01 -0.55 8.40 8.00 3haqA1 ALA 103 HA -0.23 0.06 0.35 -0.75 4.34 3.77 3haqA1 ALA 103 HB3 -0.54 -0.02 0.03 -0.04 1.41 0.83 3haqA1 ASP 104 H -0.05 0.09 0.16 -0.55 8.40 8.06 3haqA1 ASP 104 HA -0.02 0.17 0.57 -0.75 4.63 4.60 3haqA1 ASP 104 HB2 0.02 -0.12 0.13 -0.04 2.71 2.71 3haqA1 ASP 104 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 3haqA1 GLN 105 H -0.00 0.24 0.18 -0.55 8.47 8.34 3haqA1 GLN 105 HA 0.02 0.11 0.50 -0.75 4.36 4.24 3haqA1 GLN 105 HB2 0.00 0.08 0.17 -0.04 2.15 2.36 3haqA1 GLN 105 HB3 0.01 -0.03 0.09 -0.04 2.02 2.06 3haqA1 GLN 105 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.26 3haqA1 GLN 105 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 3haqA1 GLN 105 HE21 0.01 0.04 -0.01 -0.04 6.97 6.96 3haqA1 GLN 105 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 3haqA1 GLY 106 H 0.03 0.13 -0.12 -0.55 8.43 7.93 3haqA1 GLY 106 HA2 0.04 0.11 0.46 -0.51 4.01 4.12 3haqA1 GLY 106 HA3 0.04 0.10 0.25 -0.51 4.01 3.89 3haqA1 THR 107 H 0.06 0.11 -0.39 -0.55 8.28 7.52 3haqA1 THR 107 HA 0.13 0.08 0.51 -0.75 4.39 4.36 3haqA1 THR 107 HB 0.12 0.18 0.11 -0.04 4.32 4.69 3haqA1 THR 107 HG23 0.35 0.00 -0.09 -0.04 1.22 1.44 3haqA1 ILE 108 H 0.09 0.45 -0.13 -0.55 8.25 8.11 3haqA1 ILE 108 HA 0.18 0.02 0.31 -0.75 4.18 3.93 3haqA1 ILE 108 HB 0.06 0.11 0.14 -0.04 1.89 2.16 3haqA1 ILE 108 HG12 0.10 -0.04 -0.05 -0.04 1.49 1.46 3haqA1 ILE 108 HG13 0.06 0.09 -0.11 -0.04 1.21 1.21 3haqA1 ILE 108 HG23 0.08 -0.00 -0.09 -0.04 0.93 0.88 3haqA1 ILE 108 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.70 3haqA1 LEU 109 H 0.07 0.50 -0.15 -0.55 8.37 8.24 3haqA1 LEU 109 HA 0.06 0.02 0.37 -0.75 4.35 4.05 3haqA1 LEU 109 HB2 0.05 0.05 0.10 -0.04 1.64 1.79 3haqA1 LEU 109 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 3haqA1 LEU 109 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 3haqA1 LEU 109 HD13 0.04 -0.00 0.02 -0.04 0.93 0.94 3haqA1 LEU 109 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3haqA1 ALA 110 H 0.10 0.48 -0.19 -0.55 8.40 8.23 3haqA1 ALA 110 HA 0.08 0.02 0.56 -0.75 4.34 4.24 3haqA1 ALA 110 HB3 0.17 0.03 0.13 -0.04 1.41 1.71 3haqA1 LEU 111 H 0.14 0.66 -0.09 -0.55 8.37 8.54 3haqA1 LEU 111 HA 0.16 -0.02 0.46 -0.75 4.35 4.19 3haqA1 LEU 111 HB2 0.14 0.16 0.19 -0.04 1.64 2.09 3haqA1 LEU 111 HB3 0.10 -0.02 -0.06 -0.04 1.64 1.62 3haqA1 LEU 111 HG -0.06 0.00 -0.02 -0.04 1.64 1.52 3haqA1 LEU 111 HD13 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3haqA1 LEU 111 HD23 -0.14 0.00 0.04 -0.04 0.89 0.75 3haqA1 VAL 112 H 0.10 0.73 0.04 -0.55 8.24 8.57 3haqA1 VAL 112 HA 0.09 -0.01 0.49 -0.75 4.13 3.95 3haqA1 VAL 112 HB 0.07 0.06 0.12 -0.04 2.12 2.33 3haqA1 VAL 112 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.92 3haqA1 VAL 112 HG23 0.09 0.02 0.03 -0.04 0.95 1.06 3haqA1 GLY 113 H 0.07 0.58 -0.16 -0.55 8.43 8.38 3haqA1 GLY 113 HA2 0.03 -0.01 0.45 -0.51 4.01 3.97 3haqA1 GLY 113 HA3 0.04 0.11 0.33 -0.51 4.01 3.98 3haqA1 ALA 114 H 0.10 0.74 0.02 -0.55 8.40 8.72 3haqA1 ALA 114 HA 0.02 -0.03 0.48 -0.75 4.34 4.07 3haqA1 ALA 114 HB3 0.23 0.04 0.14 -0.04 1.41 1.77 3haqA1 ASP 115 H 0.10 0.58 -0.27 -0.55 8.40 8.27 3haqA1 ASP 115 HA 0.08 -0.05 0.35 -0.75 4.63 4.25 3haqA1 ASP 115 HB2 0.12 0.11 0.12 -0.04 2.71 3.02 3haqA1 ASP 115 HB3 0.07 0.18 0.18 -0.04 2.70 3.08 3haqA1 GLY 116 H 0.03 0.68 0.01 -0.55 8.43 8.60 3haqA1 GLY 116 HA2 -0.02 0.01 0.44 -0.51 4.01 3.93 3haqA1 GLY 116 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 3haqA1 ILE 117 H 0.01 0.61 0.00 -0.55 8.25 8.33 3haqA1 ILE 117 HA 0.01 -0.02 0.57 -0.75 4.18 3.99 3haqA1 ILE 117 HB 0.01 0.16 0.18 -0.04 1.89 2.20 3haqA1 ILE 117 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 3haqA1 ILE 117 HG13 0.00 0.12 0.10 -0.04 1.21 1.40 3haqA1 ILE 117 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 3haqA1 ILE 117 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.75 3haqA1 MET 118 H 0.01 0.54 -0.28 -0.55 8.47 8.20 3haqA1 MET 118 HA -0.03 -0.03 0.38 -0.75 4.52 4.09 3haqA1 MET 118 HB2 0.01 -0.00 0.06 -0.04 2.15 2.17 3haqA1 MET 118 HB3 -0.01 0.26 0.23 -0.04 2.03 2.47 3haqA1 MET 118 HG2 -0.10 -0.03 -0.23 -0.04 2.63 2.23 3haqA1 MET 118 HG3 -0.08 0.11 0.05 -0.04 2.56 2.59 3haqA1 MET 118 HE3 -0.25 0.01 -0.01 -0.04 2.10 1.81 3haqA1 ILE 119 H 0.01 0.52 -0.01 -0.55 8.25 8.22 3haqA1 ILE 119 HA 0.17 0.01 0.52 -0.75 4.18 4.12 3haqA1 ILE 119 HB 0.03 0.10 0.11 -0.04 1.89 2.09 3haqA1 ILE 119 HG12 -0.03 0.17 0.04 -0.04 1.49 1.63 3haqA1 ILE 119 HG13 0.01 0.05 -0.26 -0.04 1.21 0.97 3haqA1 ILE 119 HG23 0.22 -0.02 -0.05 -0.04 0.93 1.03 3haqA1 ILE 119 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 3haqA1 GLY 120 H 0.01 0.72 -0.04 -0.55 8.43 8.57 3haqA1 GLY 120 HA2 -0.05 0.00 0.47 -0.51 4.01 3.93 3haqA1 GLY 120 HA3 -0.03 0.10 0.34 -0.51 4.01 3.91 3haqA1 THR 121 H 0.01 0.80 0.04 -0.55 8.28 8.58 3haqA1 THR 121 HA -0.13 0.01 0.60 -0.75 4.39 4.11 3haqA1 THR 121 HB 0.43 -0.04 0.06 -0.04 4.32 4.73 3haqA1 THR 121 HG23 0.26 -0.00 0.03 -0.04 1.22 1.46 3haqA1 GLY 122 H 0.01 0.44 -0.25 -0.55 8.43 8.09 3haqA1 GLY 122 HA2 -0.09 -0.00 0.42 -0.51 4.01 3.83 3haqA1 GLY 122 HA3 0.14 0.08 0.31 -0.51 4.01 4.03 3haqA1 LEU 123 H -0.11 0.59 -0.19 -0.55 8.37 8.11 3haqA1 LEU 123 HA -0.87 -0.01 0.43 -0.75 4.35 3.15 3haqA1 LEU 123 HB2 -0.42 -0.05 0.10 -0.04 1.64 1.23 3haqA1 LEU 123 HB3 -0.20 0.13 0.17 -0.04 1.64 1.70 3haqA1 LEU 123 HG -0.23 0.03 -0.26 -0.04 1.64 1.14 3haqA1 LEU 123 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.64 3haqA1 LEU 123 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.74 3haqA1 VAL 124 H -0.31 0.53 -0.05 -0.55 8.24 7.86 3haqA1 VAL 124 HA -0.39 0.02 0.41 -0.75 4.13 3.42 3haqA1 VAL 124 HB -1.06 0.03 0.14 -0.04 2.12 1.19 3haqA1 VAL 124 HG13 -1.52 -0.02 -0.12 -0.04 0.97 -0.72 3haqA1 VAL 124 HG23 -0.50 0.06 0.04 -0.04 0.95 0.52 3haqA1 GLY 125 H -0.20 0.70 -0.22 -0.55 8.43 8.16 3haqA1 GLY 125 HA2 0.16 -0.04 0.58 -0.51 4.01 4.20 3haqA1 GLY 125 HA3 0.24 0.04 0.35 -0.51 4.01 4.13 3haqA1 ALA 126 H 0.20 0.61 -0.03 -0.55 8.40 8.64 3haqA1 ALA 126 HA 0.18 0.07 0.42 -0.75 4.34 4.26 3haqA1 ALA 126 HB3 0.19 -0.04 0.08 -0.04 1.41 1.60 3haqA1 LEU 127 H -0.08 0.28 -0.61 -0.55 8.37 7.41 3haqA1 LEU 127 HA -0.02 0.14 0.76 -0.75 4.35 4.47 3haqA1 LEU 127 HB2 -0.14 0.03 -0.01 -0.04 1.64 1.48 3haqA1 LEU 127 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.54 3haqA1 LEU 127 HG -0.14 0.22 -0.07 -0.04 1.64 1.60 3haqA1 LEU 127 HD13 -0.20 -0.04 -0.08 -0.04 0.93 0.57 3haqA1 LEU 127 HD23 -0.06 -0.02 -0.14 -0.04 0.89 0.63 3haqA1 THR 128 H -0.04 0.39 -0.11 -0.55 8.28 7.97 3haqA1 THR 128 HA 0.01 -0.05 0.45 -0.75 4.39 4.06 3haqA1 THR 128 HB 0.11 0.16 0.16 -0.04 4.32 4.71 3haqA1 THR 128 HG23 0.28 -0.06 -0.13 -0.04 1.22 1.27 3haqA1 LYS 129 H 0.06 0.02 0.22 -0.55 8.42 8.17 3haqA1 LYS 129 HA 0.09 0.42 0.59 -0.75 4.32 4.66 3haqA1 LYS 129 HB2 0.04 -0.11 0.15 -0.04 1.87 1.91 3haqA1 LYS 129 HB3 0.04 -0.01 0.18 -0.04 1.79 1.96 3haqA1 LYS 129 HG2 0.04 0.09 0.09 -0.04 1.46 1.64 3haqA1 LYS 129 HG3 0.03 0.13 0.02 -0.04 1.46 1.59 3haqA1 LYS 129 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 3haqA1 LYS 129 HD3 0.02 -0.04 0.07 -0.04 1.68 1.69 3haqA1 LYS 129 HE2 -0.00 0.05 0.08 -0.04 2.99 3.07 3haqA1 LYS 129 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 3haqA1 VAL 130 H 0.07 0.05 -0.01 -0.55 8.24 7.79 3haqA1 VAL 130 HA -0.01 0.14 0.83 -0.75 4.13 4.33 3haqA1 VAL 130 HB -0.26 -0.04 0.17 -0.04 2.12 1.96 3haqA1 VAL 130 HG13 -0.65 -0.05 -0.02 -0.04 0.97 0.22 3haqA1 VAL 130 HG23 -0.07 0.03 0.01 -0.04 0.95 0.88 3haqA1 TYR 131 H 0.18 0.18 0.19 -0.55 8.29 8.29 3haqA1 TYR 131 HA -0.02 0.25 0.16 -0.75 4.56 4.19 3haqA1 TYR 131 HB2 0.13 -0.08 0.22 -0.04 3.06 3.30 3haqA1 TYR 131 HB3 0.12 -0.04 0.09 -0.04 2.98 3.11 3haqA1 TYR 131 HD2 0.08 -0.10 0.08 -0.04 7.15 7.17 3haqA1 TYR 131 HE2 0.14 0.12 -0.01 -0.04 6.85 7.06 3haqA1 SER 132 H 0.13 0.07 -0.04 -0.55 8.46 8.08 3haqA1 SER 132 HA 0.30 0.00 0.51 -0.75 4.49 4.54 3haqA1 SER 132 HB2 0.14 0.05 0.09 -0.04 3.95 4.19 3haqA1 SER 132 HB3 0.08 0.00 0.12 -0.04 3.93 4.09 3haqA1 TYR 133 H 0.11 0.20 -0.29 -0.55 8.29 7.76 3haqA1 TYR 133 HA 0.10 0.02 0.51 -0.75 4.56 4.44 3haqA1 TYR 133 HB2 0.20 0.11 0.08 -0.04 3.06 3.41 3haqA1 TYR 133 HB3 0.21 0.01 0.08 -0.04 2.98 3.23 3haqA1 TYR 133 HD2 0.11 -0.03 -0.11 -0.04 7.15 7.08 3haqA1 TYR 133 HE2 0.06 0.03 -0.01 -0.04 6.85 6.88 3haqA1 ARG 134 H 0.22 0.40 -0.18 -0.55 8.46 8.35 3haqA1 ARG 134 HA 0.31 0.07 0.59 -0.75 4.34 4.56 3haqA1 ARG 134 HB2 -0.18 0.17 0.15 -0.04 1.90 2.00 3haqA1 ARG 134 HB3 -0.07 0.05 0.04 -0.04 1.80 1.78 3haqA1 ARG 134 HG2 -0.11 0.15 0.10 -0.04 1.67 1.76 3haqA1 ARG 134 HG3 -0.06 -0.10 -0.10 -0.04 1.67 1.37 3haqA1 ARG 134 HD2 -1.17 0.04 -0.09 -0.04 3.22 1.96 3haqA1 ARG 134 HD3 -0.82 -0.09 0.02 -0.04 3.22 2.29 3haqA1 PHE 135 H 0.28 0.30 -0.34 -0.55 8.34 8.03 3haqA1 PHE 135 HA 0.37 0.04 0.52 -0.75 4.62 4.80 3haqA1 PHE 135 HB2 0.13 0.11 0.14 -0.04 3.15 3.49 3haqA1 PHE 135 HB3 0.14 -0.05 0.05 -0.04 3.06 3.16 3haqA1 PHE 135 HD2 -0.13 -0.04 0.03 -0.04 7.28 7.10 3haqA1 PHE 135 HE2 -0.21 -0.01 -0.04 -0.04 7.38 7.08 3haqA1 PHE 135 HZ 0.03 0.03 -0.29 -0.04 7.32 7.05 3haqA1 VAL 136 H 0.24 0.28 -0.02 -0.55 8.24 8.19 3haqA1 VAL 136 HA 0.07 0.04 0.60 -0.75 4.13 4.08 3haqA1 VAL 136 HB -0.23 0.11 0.18 -0.04 2.12 2.13 3haqA1 VAL 136 HG13 -0.48 -0.01 -0.12 -0.04 0.97 0.33 3haqA1 VAL 136 HG23 -0.00 0.03 0.05 -0.04 0.95 0.98 3haqA1 TRP 137 H 0.16 0.51 -0.15 -0.55 7.97 7.94 3haqA1 TRP 137 HA -0.01 0.00 0.51 -0.75 4.62 4.37 3haqA1 TRP 137 HB2 0.05 0.16 0.20 -0.04 3.23 3.60 3haqA1 TRP 137 HB3 -0.02 0.16 0.05 -0.04 3.23 3.39 3haqA1 TRP 137 HD1 0.10 0.19 -0.06 -0.04 7.22 7.40 3haqA1 TRP 137 HE1 0.05 -0.05 -0.05 -0.04 10.20 10.11 3haqA1 TRP 137 HE3 -0.03 -0.07 0.07 -0.04 7.59 7.52 3haqA1 TRP 137 HZ2 -0.02 0.00 -0.03 -0.04 7.44 7.36 3haqA1 TRP 137 HZ3 -0.03 -0.02 -0.01 -0.04 7.13 7.03 3haqA1 TRP 137 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 3haqA1 TRP 138 H 0.31 0.58 0.00 -0.55 7.97 8.31 3haqA1 TRP 138 HA -0.44 -0.01 0.47 -0.75 4.62 3.88 3haqA1 TRP 138 HB2 -0.78 0.11 0.09 -0.04 3.23 2.60 3haqA1 TRP 138 HB3 0.04 0.08 0.18 -0.04 3.23 3.48 3haqA1 TRP 138 HD1 -1.13 -0.02 0.00 -0.04 7.22 6.04 3haqA1 TRP 138 HE1 0.15 0.28 0.17 -0.04 10.20 10.77 3haqA1 TRP 138 HE3 0.16 0.15 -0.04 -0.04 7.59 7.81 3haqA1 TRP 138 HZ2 0.12 -0.01 -0.16 -0.04 7.44 7.35 3haqA1 TRP 138 HZ3 0.08 0.00 -0.04 -0.04 7.13 7.13 3haqA1 TRP 138 HH2 0.07 0.00 -0.05 -0.04 7.19 7.17 3haqA1 ALA 139 H 0.30 0.59 -0.26 -0.55 8.40 8.48 3haqA1 ALA 139 HA -0.59 -0.03 0.39 -0.75 4.34 3.36 3haqA1 ALA 139 HB3 0.14 0.03 0.11 -0.04 1.41 1.65 3haqA1 ILE 140 H -0.07 0.56 -0.07 -0.55 8.25 8.13 3haqA1 ILE 140 HA -0.10 -0.00 0.49 -0.75 4.18 3.81 3haqA1 ILE 140 HB 0.02 0.14 0.20 -0.04 1.89 2.21 3haqA1 ILE 140 HG12 -0.13 -0.06 0.04 -0.04 1.49 1.31 3haqA1 ILE 140 HG13 -0.16 0.13 0.11 -0.04 1.21 1.24 3haqA1 ILE 140 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 3haqA1 ILE 140 HD13 -0.42 -0.02 -0.04 -0.04 0.88 0.37 3haqA1 SER 141 H -0.12 0.77 -0.13 -0.55 8.46 8.44 3haqA1 SER 141 HA -0.07 -0.00 0.46 -0.75 4.49 4.12 3haqA1 SER 141 HB2 -0.06 -0.08 0.02 -0.04 3.95 3.80 3haqA1 SER 141 HB3 -0.27 0.12 0.16 -0.04 3.93 3.90 3haqA1 THR 142 H -0.53 0.64 -0.08 -0.55 8.28 7.76 3haqA1 THR 142 HA -0.28 0.00 0.47 -0.75 4.39 3.82 3haqA1 THR 142 HB -0.72 0.00 0.16 -0.04 4.32 3.71 3haqA1 THR 142 HG23 -0.32 -0.00 -0.05 -0.04 1.22 0.80 3haqA1 ALA 143 H -0.21 0.64 -0.13 -0.55 8.40 8.15 3haqA1 ALA 143 HA -0.07 0.01 0.49 -0.75 4.34 4.01 3haqA1 ALA 143 HB3 -0.08 0.04 0.13 -0.04 1.41 1.46 3haqA1 ALA 144 H -0.06 0.55 -0.10 -0.55 8.40 8.24 3haqA1 ALA 144 HA 0.04 0.01 0.51 -0.75 4.34 4.15 3haqA1 ALA 144 HB3 -0.00 0.09 0.12 -0.04 1.41 1.57 3haqA1 MET 145 H -0.03 0.54 -0.10 -0.55 8.47 8.33 3haqA1 MET 145 HA 0.11 0.00 0.48 -0.75 4.52 4.35 3haqA1 MET 145 HB2 -0.04 0.00 0.13 -0.04 2.15 2.20 3haqA1 MET 145 HB3 -0.03 0.00 0.16 -0.04 2.03 2.11 3haqA1 MET 145 HG2 0.17 -0.10 -0.11 -0.04 2.63 2.55 3haqA1 MET 145 HG3 0.17 0.00 0.00 -0.04 2.56 2.69 3haqA1 MET 145 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 3haqA1 LEU 146 H 0.01 0.66 -0.12 -0.55 8.37 8.36 3haqA1 LEU 146 HA 0.04 0.00 0.43 -0.75 4.35 4.07 3haqA1 LEU 146 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 3haqA1 LEU 146 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 3haqA1 LEU 146 HG -0.03 0.16 0.07 -0.04 1.64 1.80 3haqA1 LEU 146 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3haqA1 LEU 146 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 3haqA1 TYR 147 H 0.14 0.45 -0.22 -0.55 8.29 8.11 3haqA1 TYR 147 HA 0.02 0.03 0.50 -0.75 4.56 4.36 3haqA1 TYR 147 HB2 -0.03 0.03 0.13 -0.04 3.06 3.15 3haqA1 TYR 147 HB3 -0.00 0.21 0.22 -0.04 2.98 3.36 3haqA1 TYR 147 HD2 -0.02 0.04 -0.00 -0.04 7.15 7.12 3haqA1 TYR 147 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 3haqA1 ALA 148 H 0.10 0.45 -0.16 -0.55 8.40 8.23 3haqA1 ALA 148 HA -0.27 -0.01 0.40 -0.75 4.34 3.71 3haqA1 ALA 148 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 3haqA1 LEU 149 H -0.02 0.65 0.00 -0.55 8.37 8.45 3haqA1 LEU 149 HA -0.18 -0.00 0.46 -0.75 4.35 3.88 3haqA1 LEU 149 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 3haqA1 LEU 149 HB3 -0.09 -0.03 0.04 -0.04 1.64 1.52 3haqA1 LEU 149 HG 0.02 0.21 0.02 -0.04 1.64 1.84 3haqA1 LEU 149 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 3haqA1 LEU 149 HD23 -0.25 -0.03 -0.08 -0.04 0.89 0.48 3haqA1 TYR 150 H 0.07 0.45 -0.46 -0.55 8.29 7.80 3haqA1 TYR 150 HA 0.18 0.02 0.46 -0.75 4.56 4.46 3haqA1 TYR 150 HB2 0.05 0.13 0.15 -0.04 3.06 3.34 3haqA1 TYR 150 HB3 -0.07 0.15 0.23 -0.04 2.98 3.25 3haqA1 TYR 150 HD2 0.07 0.02 -0.16 -0.04 7.15 7.05 3haqA1 TYR 150 HE2 -0.14 -0.00 -0.03 -0.04 6.85 6.64 3haqA1 VAL 151 H -0.15 0.67 0.08 -0.55 8.24 8.29 3haqA1 VAL 151 HA -0.03 -0.07 0.64 -0.75 4.13 3.92 3haqA1 VAL 151 HB -0.40 0.16 0.20 -0.04 2.12 2.03 3haqA1 VAL 151 HG13 -0.33 -0.02 -0.09 -0.04 0.97 0.49 3haqA1 VAL 151 HG23 -0.48 0.03 0.05 -0.04 0.95 0.51 3haqA1 LEU 152 H -0.26 0.62 -0.16 -0.55 8.37 8.02 3haqA1 LEU 152 HA -0.62 -0.04 0.27 -0.75 4.35 3.21 3haqA1 LEU 152 HB2 -0.16 0.12 0.07 -0.04 1.64 1.62 3haqA1 LEU 152 HB3 -0.06 -0.04 -0.02 -0.04 1.64 1.47 3haqA1 LEU 152 HG -0.36 0.16 -0.05 -0.04 1.64 1.35 3haqA1 LEU 152 HD13 -0.43 -0.01 -0.04 -0.04 0.93 0.41 3haqA1 LEU 152 HD23 -0.44 -0.03 -0.03 -0.04 0.89 0.35 3haqA1 PHE 153 H -0.03 0.44 -0.23 -0.55 8.34 7.96 3haqA1 PHE 153 HA -0.17 0.04 0.43 -0.75 4.62 4.17 3haqA1 PHE 153 HB2 -0.26 0.07 0.12 -0.04 3.15 3.04 3haqA1 PHE 153 HB3 -0.48 0.00 0.13 -0.04 3.06 2.67 3haqA1 PHE 153 HD2 -0.95 -0.01 -0.09 -0.04 7.28 6.19 3haqA1 PHE 153 HE2 -0.32 -0.01 -0.03 -0.04 7.38 6.98 3haqA1 PHE 153 HZ -0.18 -0.00 -0.02 -0.04 7.32 7.08 3haqA1 PHE 154 H -0.11 0.68 0.07 -0.55 8.34 8.43 3haqA1 PHE 154 HA -0.23 0.17 0.95 -0.75 4.62 4.76 3haqA1 PHE 154 HB2 -0.57 0.13 0.19 -0.04 3.15 2.87 3haqA1 PHE 154 HB3 -0.18 -0.04 0.01 -0.04 3.06 2.81 3haqA1 PHE 154 HD2 -0.81 0.02 0.07 -0.04 7.28 6.51 3haqA1 PHE 154 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.28 3haqA1 PHE 154 HZ 0.10 0.00 -0.02 -0.04 7.32 7.36 3haqA1 GLY 155 H 0.06 0.25 0.19 -0.55 8.43 8.38 3haqA1 GLY 155 HA2 0.09 0.02 0.47 -0.51 4.01 4.08 3haqA1 GLY 155 HA3 0.12 0.03 0.37 -0.51 4.01 4.02 3haqA1 PHE 156 H 0.15 0.61 0.02 -0.55 8.34 8.57 3haqA1 PHE 156 HA -0.20 -0.01 0.37 -0.75 4.62 4.02 3haqA1 PHE 156 HB2 0.10 0.35 0.22 -0.04 3.15 3.77 3haqA1 PHE 156 HB3 -0.60 -0.03 -0.01 -0.04 3.06 2.39 3haqA1 PHE 156 HD2 0.03 -0.03 -0.18 -0.04 7.28 7.06 3haqA1 PHE 156 HE2 0.02 0.02 -0.10 -0.04 7.38 7.28 3haqA1 PHE 156 HZ 0.01 -0.01 -0.12 -0.04 7.32 7.16 3haqA1 THR 157 H 0.06 0.28 -0.43 -0.55 8.28 7.65 3haqA1 THR 157 HA 0.06 0.01 0.43 -0.75 4.39 4.13 3haqA1 THR 157 HB -0.18 0.14 0.05 -0.04 4.32 4.28 3haqA1 THR 157 HG23 -0.09 -0.03 -0.04 -0.04 1.22 1.02 3haqA1 SER 158 H -0.03 0.41 -0.28 -0.55 8.46 8.01 3haqA1 SER 158 HA -0.04 0.00 0.42 -0.75 4.49 4.12 3haqA1 SER 158 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 3haqA1 SER 158 HB3 0.01 0.00 0.21 -0.04 3.93 4.11 3haqA1 LYS 159 H -0.09 0.45 -0.17 -0.55 8.42 8.05 3haqA1 LYS 159 HA -0.09 0.01 0.39 -0.75 4.32 3.87 3haqA1 LYS 159 HB2 -0.28 0.07 0.13 -0.04 1.87 1.75 3haqA1 LYS 159 HB3 -0.21 0.27 0.00 -0.04 1.79 1.81 3haqA1 LYS 159 HG2 -0.06 0.15 0.08 -0.04 1.46 1.59 3haqA1 LYS 159 HG3 -0.16 -0.15 -0.02 -0.04 1.46 1.09 3haqA1 LYS 159 HD2 -0.08 0.02 0.04 -0.04 1.69 1.63 3haqA1 LYS 159 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 3haqA1 LYS 159 HE2 -0.09 -0.22 0.06 -0.04 2.99 2.70 3haqA1 LYS 159 HE3 -0.09 0.20 0.02 -0.04 2.99 3.09 3haqA1 ALA 160 H -0.26 0.58 -0.14 -0.55 8.40 8.04 3haqA1 ALA 160 HA -0.20 -0.02 0.40 -0.75 4.34 3.77 3haqA1 ALA 160 HB3 -0.24 0.02 0.11 -0.04 1.41 1.26 3haqA1 GLU 161 H -0.08 0.42 -0.55 -0.55 8.60 7.85 3haqA1 GLU 161 HA -0.03 0.04 0.32 -0.75 4.29 3.86 3haqA1 GLU 161 HB2 -0.04 0.21 0.14 -0.04 2.09 2.35 3haqA1 GLU 161 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.96 3haqA1 GLU 161 HG2 -0.04 0.13 0.02 -0.04 2.34 2.41 3haqA1 GLU 161 HG3 -0.03 -0.06 0.02 -0.04 2.34 2.22 3haqA1 SER 162 H -0.06 0.40 -0.30 -0.55 8.46 7.96 3haqA1 SER 162 HA -0.03 0.00 0.76 -0.75 4.49 4.46 3haqA1 SER 162 HB2 -0.06 0.00 0.10 -0.04 3.95 3.96 3haqA1 SER 162 HB3 -0.04 0.00 0.12 -0.04 3.93 3.98 3haqA1 MET 163 H -0.06 0.32 -0.28 -0.55 8.47 7.91 3haqA1 MET 163 HA -0.03 0.07 0.70 -0.75 4.52 4.50 3haqA1 MET 163 HB2 -0.05 0.12 0.10 -0.04 2.15 2.28 3haqA1 MET 163 HB3 -0.03 -0.15 0.16 -0.04 2.03 1.97 3haqA1 MET 163 HG2 -0.10 0.11 0.05 -0.04 2.63 2.64 3haqA1 MET 163 HG3 -0.09 0.08 0.08 -0.04 2.56 2.59 3haqA1 MET 163 HE3 -0.02 0.01 0.03 -0.04 2.10 2.07 3haqA1 ARG 164 H -0.02 0.06 0.18 -0.55 8.46 8.12 3haqA1 ARG 164 HA -0.01 0.20 0.50 -0.75 4.34 4.28 3haqA1 ARG 164 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 3haqA1 ARG 164 HB3 -0.01 0.08 0.17 -0.04 1.80 2.01 3haqA1 ARG 164 HG2 -0.01 0.04 0.17 -0.04 1.67 1.84 3haqA1 ARG 164 HG3 -0.01 -0.32 0.01 -0.04 1.67 1.31 3haqA1 ARG 164 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 3haqA1 ARG 164 HD3 0.00 0.07 0.07 -0.04 3.22 3.32 3haqA1 PRO 165 HA -0.01 0.13 0.48 -0.51 4.44 4.53 3haqA1 PRO 165 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 3haqA1 PRO 165 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3haqA1 PRO 165 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 3haqA1 PRO 165 HG3 -0.01 0.13 0.12 -0.04 2.03 2.22 3haqA1 PRO 165 HD2 -0.01 0.04 0.24 -0.04 3.68 3.92 3haqA1 PRO 165 HD3 -0.01 0.26 0.24 -0.04 3.65 4.09 3haqA1 GLU 166 H -0.01 0.13 -0.21 -0.55 8.60 7.96 3haqA1 GLU 166 HA -0.01 0.11 0.55 -0.75 4.29 4.19 3haqA1 GLU 166 HB2 -0.01 0.07 0.07 -0.04 2.09 2.18 3haqA1 GLU 166 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3haqA1 GLU 166 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.22 3haqA1 GLU 166 HG3 -0.01 0.03 -0.42 -0.04 2.34 1.90 3haqA1 VAL 167 H -0.01 0.18 -0.15 -0.55 8.24 7.71 3haqA1 VAL 167 HA -0.03 -0.00 0.67 -0.75 4.13 4.02 3haqA1 VAL 167 HB -0.02 0.09 0.18 -0.04 2.12 2.34 3haqA1 VAL 167 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 3haqA1 VAL 167 HG23 -0.01 -0.02 0.11 -0.04 0.95 0.98 3haqA1 ALA 168 H -0.00 0.47 -0.13 -0.55 8.40 8.20 3haqA1 ALA 168 HA 0.07 0.05 0.24 -0.75 4.34 3.94 3haqA1 ALA 168 HB3 0.01 0.09 0.03 -0.04 1.41 1.49 3haqA1 SER 169 H 0.00 0.60 -0.12 -0.55 8.46 8.40 3haqA1 SER 169 HA -0.01 0.00 0.45 -0.75 4.49 4.17 3haqA1 SER 169 HB2 -0.01 0.00 0.20 -0.04 3.95 4.09 3haqA1 SER 169 HB3 -0.02 0.02 0.11 -0.04 3.93 3.99 3haqA1 THR 170 H -0.02 0.44 -0.21 -0.55 8.28 7.95 3haqA1 THR 170 HA -0.08 0.04 0.53 -0.75 4.39 4.12 3haqA1 THR 170 HB -0.06 0.14 0.19 -0.04 4.32 4.55 3haqA1 THR 170 HG23 -0.15 -0.01 -0.05 -0.04 1.22 0.97 3haqA1 PHE 171 H 0.09 0.62 -0.13 -0.55 8.34 8.36 3haqA1 PHE 171 HA -0.08 -0.02 0.36 -0.75 4.62 4.13 3haqA1 PHE 171 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.07 3haqA1 PHE 171 HB3 -0.06 0.18 0.17 -0.04 3.06 3.30 3haqA1 PHE 171 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 3haqA1 PHE 171 HE2 0.07 -0.03 -0.10 -0.04 7.38 7.29 3haqA1 PHE 171 HZ 0.08 0.28 -0.02 -0.04 7.32 7.62 3haqA1 LYS 172 H -0.04 0.50 -0.22 -0.55 8.42 8.11 3haqA1 LYS 172 HA -0.48 0.02 0.31 -0.75 4.32 3.41 3haqA1 LYS 172 HB2 -0.06 0.07 0.21 -0.04 1.87 2.04 3haqA1 LYS 172 HB3 -0.10 -0.03 0.02 -0.04 1.79 1.63 3haqA1 LYS 172 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.35 3haqA1 LYS 172 HG3 0.09 0.13 0.01 -0.04 1.46 1.66 3haqA1 LYS 172 HD2 -0.03 -0.03 -0.02 -0.04 1.69 1.57 3haqA1 LYS 172 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 3haqA1 LYS 172 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 3haqA1 LYS 172 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 3haqA1 VAL 173 H -0.14 0.49 -0.04 -0.55 8.24 8.00 3haqA1 VAL 173 HA -0.11 0.01 0.47 -0.75 4.13 3.75 3haqA1 VAL 173 HB -0.13 0.10 0.13 -0.04 2.12 2.18 3haqA1 VAL 173 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 3haqA1 VAL 173 HG23 -0.07 0.06 0.08 -0.04 0.95 0.97 3haqA1 LEU 174 H -0.26 0.51 -0.27 -0.55 8.37 7.80 3haqA1 LEU 174 HA -0.24 0.01 0.39 -0.75 4.35 3.75 3haqA1 LEU 174 HB2 -0.27 0.10 0.15 -0.04 1.64 1.58 3haqA1 LEU 174 HB3 -0.44 -0.05 0.01 -0.04 1.64 1.12 3haqA1 LEU 174 HG -0.31 0.07 -0.01 -0.04 1.64 1.35 3haqA1 LEU 174 HD13 -0.36 -0.03 -0.11 -0.04 0.93 0.39 3haqA1 LEU 174 HD23 -0.90 -0.03 0.00 -0.04 0.89 -0.07 3haqA1 ARG 175 H -0.57 0.95 0.08 -0.55 8.46 8.37 3haqA1 ARG 175 HA -0.26 -0.03 0.57 -0.75 4.34 3.88 3haqA1 ARG 175 HB2 -1.15 -0.03 0.06 -0.04 1.90 0.74 3haqA1 ARG 175 HB3 -0.87 0.13 0.14 -0.04 1.80 1.17 3haqA1 ARG 175 HG2 -0.12 -0.05 -0.32 -0.04 1.67 1.14 3haqA1 ARG 175 HG3 -0.12 -0.06 -0.15 -0.04 1.67 1.30 3haqA1 ARG 175 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.02 3haqA1 ARG 175 HD3 -0.31 -0.00 -0.04 -0.04 3.22 2.82 3haqA1 ASN 176 H -0.20 0.62 -0.22 -0.55 8.53 8.19 3haqA1 ASN 176 HA -0.07 -0.00 0.40 -0.75 4.76 4.33 3haqA1 ASN 176 HB2 -0.09 0.12 0.19 -0.04 2.88 3.07 3haqA1 ASN 176 HB3 -0.05 -0.06 0.02 -0.04 2.79 2.66 3haqA1 ASN 176 HD21 -0.04 -0.04 -0.04 -0.04 7.03 6.88 3haqA1 ASN 176 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.60 3haqA1 VAL 177 H -0.07 0.54 -0.10 -0.55 8.24 8.06 3haqA1 VAL 177 HA 0.03 -0.01 0.44 -0.75 4.13 3.84 3haqA1 VAL 177 HB -0.00 0.13 0.20 -0.04 2.12 2.41 3haqA1 VAL 177 HG13 0.18 -0.02 -0.15 -0.04 0.97 0.94 3haqA1 VAL 177 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 3haqA1 THR 178 H -0.04 0.47 -0.27 -0.55 8.28 7.89 3haqA1 THR 178 HA -0.07 -0.02 0.46 -0.75 4.39 4.01 3haqA1 THR 178 HB -0.26 0.10 0.21 -0.04 4.32 4.33 3haqA1 THR 178 HG23 -1.22 -0.03 -0.07 -0.04 1.22 -0.14 3haqA1 VAL 179 H -0.15 0.74 0.01 -0.55 8.24 8.29 3haqA1 VAL 179 HA -0.13 -0.04 0.42 -0.75 4.13 3.63 3haqA1 VAL 179 HB -0.10 0.09 0.15 -0.04 2.12 2.22 3haqA1 VAL 179 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.67 3haqA1 VAL 179 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 3haqA1 VAL 180 H -0.01 0.53 -0.17 -0.55 8.24 8.04 3haqA1 VAL 180 HA 0.02 0.02 0.40 -0.75 4.13 3.82 3haqA1 VAL 180 HB 0.03 0.06 0.15 -0.04 2.12 2.33 3haqA1 VAL 180 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 3haqA1 VAL 180 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 3haqA1 LEU 181 H 0.15 0.63 -0.00 -0.55 8.37 8.60 3haqA1 LEU 181 HA 0.15 0.02 0.47 -0.75 4.35 4.24 3haqA1 LEU 181 HB2 0.41 0.08 0.13 -0.04 1.64 2.22 3haqA1 LEU 181 HB3 0.31 -0.07 0.04 -0.04 1.64 1.88 3haqA1 LEU 181 HG 0.14 0.09 0.11 -0.04 1.64 1.94 3haqA1 LEU 181 HD13 0.20 -0.00 -0.14 -0.04 0.93 0.95 3haqA1 LEU 181 HD23 0.09 -0.02 0.00 -0.04 0.89 0.92 3haqA1 TRP 182 H 0.47 0.71 -0.04 -0.55 7.97 8.57 3haqA1 TRP 182 HA 0.23 0.01 0.44 -0.75 4.62 4.54 3haqA1 TRP 182 HB2 -0.01 0.15 0.09 -0.04 3.23 3.42 3haqA1 TRP 182 HB3 -0.07 -0.09 -0.01 -0.04 3.23 3.02 3haqA1 TRP 182 HD1 0.05 -0.06 0.03 -0.04 7.22 7.20 3haqA1 TRP 182 HE1 -0.07 0.04 0.01 -0.04 10.20 10.14 3haqA1 TRP 182 HE3 -0.12 -0.02 -0.03 -0.04 7.59 7.38 3haqA1 TRP 182 HZ2 -0.14 0.02 0.03 -0.04 7.44 7.31 3haqA1 TRP 182 HZ3 -0.10 -0.02 -0.04 -0.04 7.13 6.93 3haqA1 TRP 182 HH2 -0.08 0.05 -0.03 -0.04 7.19 7.09 3haqA1 SER 183 H 0.21 0.49 -0.13 -0.55 8.46 8.49 3haqA1 SER 183 HA 0.13 -0.03 0.47 -0.75 4.49 4.31 3haqA1 SER 183 HB2 0.06 -0.10 0.12 -0.04 3.95 3.98 3haqA1 SER 183 HB3 0.06 0.20 0.21 -0.04 3.93 4.36 3haqA1 ALA 184 H 0.16 0.33 -0.54 -0.55 8.40 7.80 3haqA1 ALA 184 HA 0.09 0.03 0.48 -0.75 4.34 4.19 3haqA1 ALA 184 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3haqA1 TYR 185 H 0.33 0.47 -0.12 -0.55 8.29 8.42 3haqA1 TYR 185 HA 0.25 -0.04 0.32 -0.75 4.56 4.34 3haqA1 TYR 185 HB2 -0.12 0.22 0.17 -0.04 3.06 3.28 3haqA1 TYR 185 HB3 -0.11 -0.07 -0.06 -0.04 2.98 2.70 3haqA1 TYR 185 HD2 -0.28 0.07 0.13 -0.04 7.15 7.03 3haqA1 TYR 185 HE2 -0.16 -0.02 -0.11 -0.04 6.85 6.53 3haqA1 PRO 186 HA 0.50 0.04 0.56 -0.51 4.44 5.02 3haqA1 PRO 186 HB2 0.28 0.04 -0.06 -0.04 2.28 2.50 3haqA1 PRO 186 HB3 -0.07 -0.02 0.08 -0.04 2.02 1.97 3haqA1 PRO 186 HG2 0.18 0.25 0.05 -0.04 2.03 2.46 3haqA1 PRO 186 HG3 0.06 -0.00 0.06 -0.04 2.03 2.10 3haqA1 PRO 186 HD2 0.23 0.08 -0.22 -0.04 3.68 3.73 3haqA1 PRO 186 HD3 0.13 0.10 0.10 -0.04 3.65 3.94 3haqA1 VAL 187 H 0.27 0.30 -0.34 -0.55 8.24 7.93 3haqA1 VAL 187 HA 0.30 0.06 0.58 -0.75 4.13 4.32 3haqA1 VAL 187 HB 0.12 0.15 0.12 -0.04 2.12 2.47 3haqA1 VAL 187 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 3haqA1 VAL 187 HG23 0.18 0.02 0.02 -0.04 0.95 1.13 3haqA1 VAL 188 H 0.15 0.56 0.01 -0.55 8.24 8.41 3haqA1 VAL 188 HA -0.01 0.02 0.49 -0.75 4.13 3.87 3haqA1 VAL 188 HB -0.07 0.12 0.15 -0.04 2.12 2.27 3haqA1 VAL 188 HG13 -0.76 -0.03 -0.05 -0.04 0.97 0.09 3haqA1 VAL 188 HG23 -0.18 0.06 0.00 -0.04 0.95 0.79 3haqA1 TRP 189 H 0.59 0.54 -0.16 -0.55 7.97 8.40 3haqA1 TRP 189 HA 0.32 -0.08 0.38 -0.75 4.62 4.49 3haqA1 TRP 189 HB2 0.52 0.08 0.12 -0.04 3.23 3.91 3haqA1 TRP 189 HB3 0.53 0.13 0.12 -0.04 3.23 3.97 3haqA1 TRP 189 HD1 0.53 -0.04 -0.02 -0.04 7.22 7.65 3haqA1 TRP 189 HE1 0.47 0.04 -0.02 -0.04 10.20 10.65 3haqA1 TRP 189 HE3 -0.09 0.04 -0.56 -0.04 7.59 6.94 3haqA1 TRP 189 HZ2 0.08 0.00 -0.29 -0.04 7.44 7.20 3haqA1 TRP 189 HZ3 -0.48 -0.03 -0.23 -0.04 7.13 6.35 3haqA1 TRP 189 HH2 -0.13 0.08 -0.17 -0.04 7.19 6.93 3haqA1 LEU 190 H 0.50 0.51 -0.16 -0.55 8.37 8.67 3haqA1 LEU 190 HA 0.22 0.02 0.37 -0.75 4.35 4.21 3haqA1 LEU 190 HB2 -0.31 0.09 0.16 -0.04 1.64 1.53 3haqA1 LEU 190 HB3 0.09 0.10 0.20 -0.04 1.64 1.98 3haqA1 LEU 190 HG -0.14 -0.03 -0.11 -0.04 1.64 1.33 3haqA1 LEU 190 HD13 -0.96 -0.01 0.00 -0.04 0.93 -0.08 3haqA1 LEU 190 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 3haqA1 ILE 191 H 0.11 0.45 -0.23 -0.55 8.25 8.04 3haqA1 ILE 191 HA 0.04 0.11 0.71 -0.75 4.18 4.29 3haqA1 ILE 191 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 3haqA1 ILE 191 HG12 0.04 0.25 0.16 -0.04 1.49 1.90 3haqA1 ILE 191 HG13 -0.00 -0.09 -0.16 -0.04 1.21 0.92 3haqA1 ILE 191 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 3haqA1 ILE 191 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 3haqA1 GLY 192 H 0.04 0.38 -0.29 -0.55 8.43 8.02 3haqA1 GLY 192 HA2 -0.00 0.17 0.63 -0.51 4.01 4.30 3haqA1 GLY 192 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 3haqA1 SER 193 H 0.01 0.07 0.13 -0.55 8.46 8.12 3haqA1 SER 193 HA 0.02 0.00 0.30 -0.75 4.49 4.05 3haqA1 SER 193 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 3haqA1 SER 193 HB3 0.04 0.00 0.16 -0.04 3.93 4.09 3haqA1 GLU 194 H -0.26 0.02 -0.13 -0.55 8.60 7.68 3haqA1 GLU 194 HA -0.33 0.19 0.44 -0.75 4.29 3.84 3haqA1 GLU 194 HB2 -2.01 0.02 0.02 -0.04 2.09 0.08 3haqA1 GLU 194 HB3 -1.62 0.06 0.06 -0.04 1.99 0.46 3haqA1 GLU 194 HG2 -0.16 0.01 0.03 -0.04 2.34 2.18 3haqA1 GLU 194 HG3 -0.15 0.03 0.01 -0.04 2.34 2.19 3haqA1 GLY 195 H -0.22 0.12 -0.54 -0.55 8.43 7.25 3haqA1 GLY 195 HA2 -0.31 0.08 0.48 -0.51 4.01 3.75 3haqA1 GLY 195 HA3 -0.01 0.09 0.30 -0.51 4.01 3.87 3haqA1 ALA 196 H 0.16 0.58 0.23 -0.55 8.40 8.82 3haqA1 ALA 196 HA 0.31 0.08 0.41 -0.75 4.34 4.38 3haqA1 ALA 196 HB3 0.06 -0.04 0.15 -0.04 1.41 1.53 3haqA1 GLY 197 H 0.10 0.45 -0.34 -0.55 8.43 8.09 3haqA1 GLY 197 HA2 0.05 -0.08 -0.05 -0.51 4.01 3.42 3haqA1 GLY 197 HA3 0.09 0.09 0.28 -0.51 4.01 3.95 3haqA1 ILE 198 H 0.04 0.29 -0.07 -0.55 8.25 7.97 3haqA1 ILE 198 HA 0.02 0.13 0.57 -0.75 4.18 4.15 3haqA1 ILE 198 HB 0.02 0.04 0.17 -0.04 1.89 2.09 3haqA1 ILE 198 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 3haqA1 ILE 198 HG13 0.04 0.09 -0.26 -0.04 1.21 1.04 3haqA1 ILE 198 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3haqA1 ILE 198 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 3haqA1 VAL 199 H 0.01 0.60 0.23 -0.55 8.24 8.53 3haqA1 VAL 199 HA -0.01 0.14 0.64 -0.75 4.13 4.15 3haqA1 VAL 199 HB -0.03 -0.07 -0.01 -0.04 2.12 1.97 3haqA1 VAL 199 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 3haqA1 VAL 199 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.84 3haqA1 PRO 200 HA 0.02 0.17 0.52 -0.51 4.44 4.64 3haqA1 PRO 200 HB2 0.04 -0.20 0.04 -0.04 2.28 2.11 3haqA1 PRO 200 HB3 0.02 0.16 0.14 -0.04 2.02 2.30 3haqA1 PRO 200 HG2 0.02 -0.08 0.13 -0.04 2.03 2.06 3haqA1 PRO 200 HG3 0.02 0.16 0.12 -0.04 2.03 2.28 3haqA1 PRO 200 HD2 -0.00 0.01 0.28 -0.04 3.68 3.93 3haqA1 PRO 200 HD3 0.01 0.50 0.29 -0.04 3.65 4.40 3haqA1 LEU 201 H 0.04 0.28 0.18 -0.55 8.37 8.33 3haqA1 LEU 201 HA 0.09 0.01 0.45 -0.75 4.35 4.14 3haqA1 LEU 201 HB2 0.07 0.13 0.20 -0.04 1.64 1.99 3haqA1 LEU 201 HB3 0.09 0.00 0.12 -0.04 1.64 1.82 3haqA1 LEU 201 HG 0.25 -0.06 -0.09 -0.04 1.64 1.70 3haqA1 LEU 201 HD13 0.28 -0.02 0.07 -0.04 0.93 1.22 3haqA1 LEU 201 HD23 0.05 0.05 0.00 -0.04 0.89 0.96 3haqA1 ASN 202 H 0.09 0.16 -0.20 -0.55 8.53 8.03 3haqA1 ASN 202 HA 0.21 0.06 0.61 -0.75 4.76 4.90 3haqA1 ASN 202 HB2 0.25 0.08 -0.07 -0.04 2.88 3.10 3haqA1 ASN 202 HB3 0.13 -0.05 -0.05 -0.04 2.79 2.78 3haqA1 ASN 202 HD21 0.08 0.07 -0.01 -0.04 7.03 7.12 3haqA1 ASN 202 HD22 0.12 0.04 -0.06 -0.04 7.74 7.80 3haqA1 ILE 203 H 0.04 0.24 -0.14 -0.55 8.25 7.84 3haqA1 ILE 203 HA -0.11 0.08 0.43 -0.75 4.18 3.83 3haqA1 ILE 203 HB -0.03 0.09 0.11 -0.04 1.89 2.02 3haqA1 ILE 203 HG12 0.02 -0.07 0.05 -0.04 1.49 1.45 3haqA1 ILE 203 HG13 -0.01 0.08 0.05 -0.04 1.21 1.29 3haqA1 ILE 203 HG23 -0.10 0.01 -0.09 -0.04 0.93 0.71 3haqA1 ILE 203 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3haqA1 GLU 204 H -0.02 0.58 -0.12 -0.55 8.60 8.49 3haqA1 GLU 204 HA -0.21 0.04 0.41 -0.75 4.29 3.78 3haqA1 GLU 204 HB2 -0.09 0.03 0.03 -0.04 2.09 2.02 3haqA1 GLU 204 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 3haqA1 GLU 204 HG2 0.11 0.06 -0.27 -0.04 2.34 2.20 3haqA1 GLU 204 HG3 -0.37 -0.03 -0.05 -0.04 2.34 1.84 3haqA1 THR 205 H 0.05 0.50 -0.28 -0.55 8.28 8.00 3haqA1 THR 205 HA 0.17 -0.01 0.45 -0.75 4.39 4.24 3haqA1 THR 205 HB 0.23 0.07 0.18 -0.04 4.32 4.76 3haqA1 THR 205 HG23 0.13 -0.02 -0.07 -0.04 1.22 1.22 3haqA1 LEU 206 H -0.22 0.52 -0.11 -0.55 8.37 8.01 3haqA1 LEU 206 HA -0.75 -0.04 0.53 -0.75 4.35 3.33 3haqA1 LEU 206 HB2 -1.44 0.01 0.18 -0.04 1.64 0.34 3haqA1 LEU 206 HB3 -0.48 0.36 0.30 -0.04 1.64 1.78 3haqA1 LEU 206 HG -0.49 0.01 -0.18 -0.04 1.64 0.94 3haqA1 LEU 206 HD13 -1.32 -0.03 0.04 -0.04 0.93 -0.42 3haqA1 LEU 206 HD23 -0.54 -0.00 0.01 -0.04 0.89 0.32 3haqA1 LEU 207 H -0.25 0.61 -0.10 -0.55 8.37 8.08 3haqA1 LEU 207 HA -0.20 0.01 0.38 -0.75 4.35 3.79 3haqA1 LEU 207 HB2 -0.35 0.10 0.21 -0.04 1.64 1.55 3haqA1 LEU 207 HB3 -0.28 -0.03 0.02 -0.04 1.64 1.31 3haqA1 LEU 207 HG -0.21 0.18 0.03 -0.04 1.64 1.60 3haqA1 LEU 207 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.65 3haqA1 LEU 207 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 3haqA1 PHE 208 H -0.16 0.69 0.02 -0.55 8.34 8.34 3haqA1 PHE 208 HA -0.02 0.03 0.47 -0.75 4.62 4.34 3haqA1 PHE 208 HB2 0.11 0.07 0.13 -0.04 3.15 3.42 3haqA1 PHE 208 HB3 0.28 -0.05 0.02 -0.04 3.06 3.26 3haqA1 PHE 208 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.23 3haqA1 PHE 208 HE2 0.22 -0.01 -0.01 -0.04 7.38 7.54 3haqA1 PHE 208 HZ 0.47 0.01 -0.06 -0.04 7.32 7.70 3haqA1 MET 209 H 0.14 0.56 -0.29 -0.55 8.47 8.33 3haqA1 MET 209 HA 0.30 0.00 0.45 -0.75 4.52 4.51 3haqA1 MET 209 HB2 0.27 0.10 0.12 -0.04 2.15 2.61 3haqA1 MET 209 HB3 0.06 0.00 0.22 -0.04 2.03 2.27 3haqA1 MET 209 HG2 -0.07 -0.09 0.11 -0.04 2.63 2.53 3haqA1 MET 209 HG3 0.16 0.19 0.11 -0.04 2.56 2.98 3haqA1 MET 209 HE3 0.17 0.03 0.02 -0.04 2.10 2.28 3haqA1 VAL 210 H -0.03 0.60 0.02 -0.55 8.24 8.27 3haqA1 VAL 210 HA 0.01 -0.01 0.47 -0.75 4.13 3.84 3haqA1 VAL 210 HB -0.09 0.15 0.17 -0.04 2.12 2.31 3haqA1 VAL 210 HG13 -0.04 -0.00 -0.13 -0.04 0.97 0.76 3haqA1 VAL 210 HG23 -0.13 0.02 0.05 -0.04 0.95 0.85 3haqA1 LEU 211 H 0.01 0.54 -0.13 -0.55 8.37 8.25 3haqA1 LEU 211 HA 0.04 0.05 0.59 -0.75 4.35 4.27 3haqA1 LEU 211 HB2 -0.09 0.01 0.18 -0.04 1.64 1.70 3haqA1 LEU 211 HB3 -0.29 -0.00 0.03 -0.04 1.64 1.34 3haqA1 LEU 211 HG -0.14 0.16 0.05 -0.04 1.64 1.68 3haqA1 LEU 211 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.25 3haqA1 LEU 211 HD23 -0.07 0.02 0.03 -0.04 0.89 0.82 3haqA1 ASP 212 H 0.24 0.79 -0.01 -0.55 8.40 8.87 3haqA1 ASP 212 HA 0.28 0.00 0.31 -0.75 4.63 4.46 3haqA1 ASP 212 HB2 0.31 0.06 0.20 -0.04 2.71 3.24 3haqA1 ASP 212 HB3 0.32 -0.07 -0.01 -0.04 2.70 2.90 3haqA1 VAL 213 H 0.11 0.65 -0.06 -0.55 8.24 8.39 3haqA1 VAL 213 HA 0.07 -0.00 0.47 -0.75 4.13 3.92 3haqA1 VAL 213 HB 0.04 0.09 0.17 -0.04 2.12 2.38 3haqA1 VAL 213 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 3haqA1 VAL 213 HG23 -0.03 0.04 0.06 -0.04 0.95 0.98 3haqA1 SER 214 H 0.09 0.54 -0.04 -0.55 8.46 8.51 3haqA1 SER 214 HA 0.11 -0.05 0.50 -0.75 4.49 4.29 3haqA1 SER 214 HB2 0.11 0.20 0.21 -0.04 3.95 4.43 3haqA1 SER 214 HB3 0.11 -0.05 0.05 -0.04 3.93 3.99 3haqA1 ALA 215 H 0.18 0.49 -0.35 -0.55 8.40 8.17 3haqA1 ALA 215 HA 0.28 0.03 0.27 -0.75 4.34 4.17 3haqA1 ALA 215 HB3 0.26 -0.00 0.03 -0.04 1.41 1.65 3haqA1 LYS 216 H 0.18 0.21 -0.35 -0.55 8.42 7.91 3haqA1 LYS 216 HA 0.14 0.17 0.91 -0.75 4.32 4.79 3haqA1 LYS 216 HB2 0.15 0.03 0.16 -0.04 1.87 2.18 3haqA1 LYS 216 HB3 0.17 -0.05 -0.01 -0.04 1.79 1.85 3haqA1 LYS 216 HG2 0.09 -0.01 -0.11 -0.04 1.46 1.39 3haqA1 LYS 216 HG3 0.14 0.05 -0.16 -0.04 1.46 1.45 3haqA1 LYS 216 HD2 0.18 0.01 -0.05 -0.04 1.69 1.79 3haqA1 LYS 216 HD3 0.15 -0.03 -0.14 -0.04 1.68 1.62 3haqA1 LYS 216 HE2 0.20 -0.04 -0.05 -0.04 2.99 3.06 3haqA1 LYS 216 HE3 0.13 -0.02 -0.09 -0.04 2.99 2.97 3haqA1 VAL 217 H 0.17 0.55 0.30 -0.55 8.24 8.71 3haqA1 VAL 217 HA 0.37 0.12 0.51 -0.75 4.13 4.37 3haqA1 VAL 217 HB 0.09 0.04 0.12 -0.04 2.12 2.33 3haqA1 VAL 217 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 3haqA1 VAL 217 HG23 -0.00 0.02 0.06 -0.04 0.95 0.98 3haqA1 GLY 218 H 0.18 0.40 0.15 -0.55 8.43 8.62 3haqA1 GLY 218 HA2 0.14 0.02 0.47 -0.51 4.01 4.14 3haqA1 GLY 218 HA3 0.14 0.15 0.39 -0.51 4.01 4.17 3haqA1 PHE 219 H 0.32 0.43 -0.20 -0.55 8.34 8.34 3haqA1 PHE 219 HA 0.05 0.00 0.43 -0.75 4.62 4.35 3haqA1 PHE 219 HB2 0.13 0.06 -0.03 -0.04 3.15 3.26 3haqA1 PHE 219 HB3 0.14 0.06 -0.19 -0.04 3.06 3.03 3haqA1 PHE 219 HD2 0.06 0.02 -0.14 -0.04 7.28 7.18 3haqA1 PHE 219 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.31 3haqA1 PHE 219 HZ 0.08 -0.02 -0.03 -0.04 7.32 7.31 3haqA1 GLY 220 H 0.40 0.47 -0.40 -0.55 8.43 8.35 3haqA1 GLY 220 HA2 -0.00 -0.05 0.30 -0.51 4.01 3.75 3haqA1 GLY 220 HA3 -0.02 0.15 0.31 -0.51 4.01 3.94 3haqA1 LEU 221 H 0.26 0.61 -0.21 -0.55 8.37 8.49 3haqA1 LEU 221 HA 0.15 -0.00 0.39 -0.75 4.35 4.14 3haqA1 LEU 221 HB2 0.15 0.09 0.16 -0.04 1.64 2.00 3haqA1 LEU 221 HB3 0.14 -0.06 -0.00 -0.04 1.64 1.67 3haqA1 LEU 221 HG 0.45 0.19 0.08 -0.04 1.64 2.32 3haqA1 LEU 221 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.90 3haqA1 LEU 221 HD23 0.45 -0.02 -0.01 -0.04 0.89 1.26 3haqA1 ILE 222 H -0.02 0.52 -0.20 -0.55 8.25 8.00 3haqA1 ILE 222 HA -0.05 0.03 0.53 -0.75 4.18 3.93 3haqA1 ILE 222 HB -0.19 0.14 0.13 -0.04 1.89 1.93 3haqA1 ILE 222 HG12 -0.04 -0.06 -0.01 -0.04 1.49 1.34 3haqA1 ILE 222 HG13 -0.01 0.13 0.04 -0.04 1.21 1.34 3haqA1 ILE 222 HG23 -0.14 -0.03 -0.12 -0.04 0.93 0.60 3haqA1 ILE 222 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.68 3haqA1 LEU 223 H -0.25 0.60 0.00 -0.55 8.37 8.18 3haqA1 LEU 223 HA -0.27 -0.03 0.43 -0.75 4.35 3.73 3haqA1 LEU 223 HB2 -0.41 0.03 0.06 -0.04 1.64 1.27 3haqA1 LEU 223 HB3 -0.24 0.07 0.12 -0.04 1.64 1.55 3haqA1 LEU 223 HG -0.35 -0.01 -0.31 -0.04 1.64 0.92 3haqA1 LEU 223 HD13 -0.43 -0.02 -0.03 -0.04 0.93 0.41 3haqA1 LEU 223 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 3haqA1 LEU 224 H -0.26 0.75 -0.08 -0.55 8.37 8.23 3haqA1 LEU 224 HA -0.41 0.01 0.18 -0.75 4.35 3.39 3haqA1 LEU 224 HB2 -0.43 0.16 0.06 -0.04 1.64 1.38 3haqA1 LEU 224 HB3 -0.57 -0.05 0.04 -0.04 1.64 1.02 3haqA1 LEU 224 HG -0.57 0.03 0.06 -0.04 1.64 1.12 3haqA1 LEU 224 HD13 -1.00 -0.01 -0.05 -0.04 0.93 -0.17 3haqA1 LEU 224 HD23 -0.91 -0.00 -0.22 -0.04 0.89 -0.28 3haqA1 ARG 225 H -0.07 0.30 -0.41 -0.55 8.46 7.72 3haqA1 ARG 225 HA 0.07 0.14 0.79 -0.75 4.34 4.57 3haqA1 ARG 225 HB2 0.05 -0.08 0.13 -0.04 1.90 1.96 3haqA1 ARG 225 HB3 0.06 0.06 0.09 -0.04 1.80 1.97 3haqA1 ARG 225 HG2 -0.02 0.19 0.13 -0.04 1.67 1.93 3haqA1 ARG 225 HG3 -0.00 -0.13 -0.23 -0.04 1.67 1.26 3haqA1 ARG 225 HD2 0.05 -0.06 0.01 -0.04 3.22 3.18 3haqA1 ARG 225 HD3 0.03 0.06 -0.04 -0.04 3.22 3.22 3haqA1 SER 226 H -0.08 0.41 -0.36 -0.55 8.46 7.89 3haqA1 SER 226 HA -0.01 0.00 0.58 -0.75 4.49 4.31 3haqA1 SER 226 HB2 -0.06 0.00 0.17 -0.04 3.95 4.01 3haqA1 SER 226 HB3 -0.10 0.00 0.19 -0.04 3.93 3.98 3haqA1 ARG 227 H 0.02 0.00 0.19 -0.55 8.46 8.11 3haqA1 ARG 227 HA 0.19 0.00 0.61 -0.75 4.34 4.39 3haqA1 ARG 227 HB2 0.03 0.00 0.08 -0.04 1.90 1.97 3haqA1 ARG 227 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 3haqA1 ARG 227 HG2 0.00 -0.06 0.05 -0.04 1.67 1.63 3haqA1 ARG 227 HG3 -0.00 0.01 0.02 -0.04 1.67 1.65 3haqA1 ARG 227 HD2 -0.01 0.00 0.06 -0.04 3.22 3.22 3haqA1 ARG 227 HD3 -0.01 0.07 0.08 -0.04 3.22 3.32 3haqA1 ALA 228 H -0.02 0.08 -0.28 -0.55 8.40 7.63 3haqA1 ALA 228 HA -0.01 0.03 0.23 -0.75 4.34 3.84 3haqA1 ALA 228 HB3 -0.11 0.06 0.05 -0.04 1.41 1.37 3haqA1 ILE 229 H -0.10 0.22 -0.54 -0.55 8.25 7.29 3haqA1 ILE 229 HA -0.48 0.18 0.50 -0.75 4.18 3.62 3haqA1 ILE 229 HB -0.31 -0.06 0.07 -0.04 1.89 1.55 3haqA1 ILE 229 HG12 -0.20 0.23 -0.04 -0.04 1.49 1.44 3haqA1 ILE 229 HG13 -0.83 -0.10 -0.23 -0.04 1.21 0.01 3haqA1 ILE 229 HG23 -0.92 0.00 -0.09 -0.04 0.93 -0.11 3haqA1 ILE 229 HD13 -0.26 0.01 -0.03 -0.04 0.88 0.56 3haqA1 PHE 230 H 0.18 0.39 -0.27 -0.55 8.34 8.10 3haqA1 PHE 230 HA 0.07 0.01 0.72 -0.75 4.62 4.66 3haqA1 PHE 230 HB2 0.01 0.16 0.12 -0.04 3.15 3.40 3haqA1 PHE 230 HB3 0.03 -0.13 0.05 -0.04 3.06 2.96 3haqA1 PHE 230 HD2 0.02 -0.05 0.05 -0.04 7.28 7.25 3haqA1 PHE 230 HE2 0.03 0.08 -0.01 -0.04 7.38 7.45 3haqA1 PHE 230 HZ 0.08 0.10 -0.03 -0.04 7.32 7.44 3haqA1 GLY 231 H 0.15 0.11 0.10 -0.55 8.43 8.24 3haqA1 GLY 231 HA2 0.08 0.20 0.40 -0.51 4.01 4.18 3haqA1 GLY 231 HA3 0.08 -0.02 0.23 -0.51 4.01 3.79