============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. HIS 10 0.900 -58.171 -50.482 23.907 -99.200 -91.000 HIS 23 0.900 -43.822 -31.274 26.564 -99.200 -91.000 PHE 24 1.000 -42.804 -38.875 28.608 -99.200 -91.000 TYR 25 0.840 -47.276 -41.134 27.629 -99.200 -91.000 TYR 43 0.840 -59.838 -42.132 23.403 -99.200 -91.000 PHE 44 1.000 -51.359 -38.817 23.357 -99.200 -91.000 TRP 47 1.040 -44.464 -42.886 12.892 -99.200 -91.000 TRP6 47 1.020 -44.271 -43.529 10.606 -99.200 -91.000 HIS 52 0.900 -59.462 -42.368 17.571 -99.200 -91.000 TYR 55 0.840 -49.715 -45.128 26.608 -99.200 -91.000 PHE 67 1.000 -59.327 -50.017 29.607 -99.200 -91.000 PHE 68 1.000 -51.748 -54.526 26.442 -99.200 -91.000 PHE 70 1.000 -53.615 -58.762 24.014 -99.200 -91.000 TYR 88 0.840 -59.886 -71.493 31.551 -99.200 -91.000 PHE 109 1.000 -60.337 -61.747 29.730 -99.200 -91.000 HIS 115 0.900 -51.765 -57.674 35.956 -99.200 -91.000 TYR 120 0.840 -59.958 -53.218 20.047 -99.200 -91.000 TRP 138 1.040 -39.049 -42.175 6.067 -99.200 -91.000 TRP6 138 1.020 -38.362 -39.904 6.077 -99.200 -91.000 HIS 144 0.900 -43.679 -34.050 17.154 -99.200 -91.000 HIS 153 0.900 -43.356 -55.911 24.451 -99.200 -91.000 TYR 157 0.840 -42.909 -57.195 37.384 -99.200 -91.000 PHE 168 1.000 -53.345 -63.524 28.190 -99.200 -91.000 PHE 174 1.000 -52.344 -63.959 23.345 -99.200 -91.000 TYR 175 0.840 -46.464 -68.932 19.535 -99.200 -91.000 TRP 192 1.040 -40.786 -62.274 28.027 -99.200 -91.000 TRP6 192 1.020 -39.981 -63.184 30.061 -99.200 -91.000 HIS 197 0.900 -45.087 -63.180 11.847 -99.200 -91.000 HIS 200 0.900 -42.081 -59.557 23.863 -99.200 -91.000 PHE 204 1.000 -49.878 -61.648 32.007 -99.200 -91.000 TYR 207 0.840 -44.344 -57.215 42.637 -99.200 -91.000 HIS 214 0.900 -40.865 -53.887 34.632 -99.200 -91.000 HIS 215 0.900 -41.963 -52.902 29.937 -99.200 -91.000 PHE 218 1.000 -45.663 -46.941 23.481 -99.200 -91.000 TRP 223 1.040 -27.647 -50.787 18.626 -99.200 -91.000 TRP6 223 1.020 -28.657 -50.825 20.773 -99.200 -91.000 HIS 247 0.900 -35.006 -57.189 27.174 -99.200 -91.000 TYR 256 0.840 -37.236 -52.273 30.760 -99.200 -91.000 TRP 258 1.040 -39.587 -45.383 35.898 -99.200 -91.000 TRP6 258 1.020 -37.354 -45.670 36.639 -99.200 -91.000 PHE 265 1.000 -41.270 -44.169 27.970 -99.200 -91.000 PHE 268 1.000 -38.833 -55.265 21.979 -99.200 -91.000 TYR 272 0.840 -36.839 -65.613 19.460 -99.200 -91.000 HIS 273 0.900 -38.411 -62.513 12.384 -99.200 -91.000 TYR 275 0.840 -43.591 -68.171 11.648 -99.200 -91.000 TYR 278 0.840 -40.067 -71.716 15.135 -99.200 -91.000 TRP 283 1.040 -33.581 -66.800 28.707 -99.200 -91.000 TRP6 283 1.020 -31.409 -65.910 28.428 -99.200 -91.000 TYR 285 0.840 -35.137 -66.483 40.397 -99.200 -91.000 PHE 288 1.000 -35.435 -62.769 36.368 -99.200 -91.000 TYR 294 0.840 -26.121 -62.133 25.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpyD1 ALA 2 HA 0.03 -0.09 0.20 -0.75 4.34 3.72 3hpyD1 ALA 2 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 3hpyD1 MET 3 H 0.02 0.07 0.10 -0.55 8.47 8.11 3hpyD1 MET 3 HA 0.00 0.18 0.74 -0.75 4.52 4.68 3hpyD1 MET 3 HB2 0.00 -0.09 0.18 -0.04 2.15 2.21 3hpyD1 MET 3 HB3 -0.02 0.07 0.02 -0.04 2.03 2.06 3hpyD1 MET 3 HG2 0.03 -0.05 0.02 -0.04 2.63 2.59 3hpyD1 MET 3 HG3 -0.01 -0.04 0.06 -0.04 2.56 2.53 3hpyD1 MET 3 HE3 -0.08 0.07 0.20 -0.04 2.10 2.25 3hpyD1 THR 4 H -0.02 0.33 0.16 -0.55 8.28 8.21 3hpyD1 THR 4 HA -0.01 0.09 0.69 -0.75 4.39 4.41 3hpyD1 THR 4 HB -0.01 -0.21 0.13 -0.04 4.32 4.19 3hpyD1 THR 4 HG23 -0.00 -0.00 -0.22 -0.04 1.22 0.96 3hpyD1 GLY 5 H -0.02 0.01 0.13 -0.55 8.43 8.00 3hpyD1 GLY 5 HA2 -0.02 -0.07 0.35 -0.51 4.01 3.76 3hpyD1 GLY 5 HA3 -0.03 0.17 0.42 -0.51 4.01 4.07 3hpyD1 VAL 6 H -0.05 0.29 0.24 -0.55 8.24 8.17 3hpyD1 VAL 6 HA -0.03 -0.05 0.60 -0.75 4.13 3.90 3hpyD1 VAL 6 HB -0.16 0.14 0.17 -0.04 2.12 2.24 3hpyD1 VAL 6 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 3hpyD1 VAL 6 HG23 0.08 -0.03 0.03 -0.04 0.95 0.99 3hpyD1 LEU 7 H -0.04 0.49 0.38 -0.55 8.37 8.66 3hpyD1 LEU 7 HA -0.06 0.19 0.60 -0.75 4.35 4.32 3hpyD1 LEU 7 HB2 -0.04 0.01 0.08 -0.04 1.64 1.64 3hpyD1 LEU 7 HB3 -0.03 -0.05 -0.04 -0.04 1.64 1.47 3hpyD1 LEU 7 HG -0.04 -0.08 -0.25 -0.04 1.64 1.22 3hpyD1 LEU 7 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3hpyD1 LEU 7 HD23 -0.03 0.02 -0.31 -0.04 0.89 0.53 3hpyD1 ARG 8 H 0.04 0.28 0.23 -0.55 8.46 8.45 3hpyD1 ARG 8 HA 0.12 0.11 0.51 -0.75 4.34 4.33 3hpyD1 ARG 8 HB2 0.03 0.05 0.18 -0.04 1.90 2.12 3hpyD1 ARG 8 HB3 -0.01 0.06 -0.36 -0.04 1.80 1.45 3hpyD1 ARG 8 HG2 0.01 0.12 -0.39 -0.04 1.67 1.37 3hpyD1 ARG 8 HG3 -0.00 -0.00 -0.03 -0.04 1.67 1.59 3hpyD1 ARG 8 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.05 3hpyD1 ARG 8 HD3 -0.02 -0.11 -0.08 -0.04 3.22 2.97 3hpyD1 PRO 9 HA -0.45 0.03 0.59 -0.51 4.44 4.11 3hpyD1 PRO 9 HB2 -0.04 0.10 0.03 -0.04 2.28 2.33 3hpyD1 PRO 9 HB3 -0.03 -0.04 0.04 -0.04 2.02 1.96 3hpyD1 PRO 9 HG2 0.13 0.26 -0.01 -0.04 2.03 2.37 3hpyD1 PRO 9 HG3 0.40 0.09 0.17 -0.04 2.03 2.65 3hpyD1 PRO 9 HD2 0.07 0.14 0.27 -0.04 3.68 4.12 3hpyD1 PRO 9 HD3 0.21 0.06 0.26 -0.04 3.65 4.14 3hpyD1 GLY 10 H -0.46 0.55 0.47 -0.55 8.43 8.44 3hpyD1 GLY 10 HA2 -0.01 0.17 0.86 -0.51 4.01 4.52 3hpyD1 GLY 10 HA3 -0.02 -0.10 0.16 -0.51 4.01 3.54 3hpyD1 HIS 11 H -0.48 0.36 0.24 -0.55 8.41 7.98 3hpyD1 HIS 11 HA -0.13 0.36 0.41 -0.75 4.63 4.52 3hpyD1 HIS 11 HB2 -0.05 -0.08 -0.24 -0.04 3.26 2.86 3hpyD1 HIS 11 HB3 0.00 0.32 -0.18 -0.04 3.20 3.31 3hpyD1 HIS 11 HD2 0.03 -0.16 -0.20 -0.04 6.97 6.60 3hpyD1 HIS 11 HE1 -0.23 0.02 -0.23 -0.04 7.75 7.27 3hpyD1 ALA 12 H -0.04 0.48 0.20 -0.55 8.40 8.49 3hpyD1 ALA 12 HA -0.07 0.24 0.98 -0.75 4.34 4.73 3hpyD1 ALA 12 HB3 0.14 0.01 0.07 -0.04 1.41 1.59 3hpyD1 GLN 13 H -0.52 0.54 0.28 -0.55 8.47 8.22 3hpyD1 GLN 13 HA -0.54 0.29 1.08 -0.75 4.36 4.43 3hpyD1 GLN 13 HB2 -1.06 -0.02 -0.05 -0.04 2.15 0.99 3hpyD1 GLN 13 HB3 -1.30 -0.12 0.15 -0.04 2.02 0.71 3hpyD1 GLN 13 HG2 -0.41 0.01 -0.25 -0.04 2.40 1.71 3hpyD1 GLN 13 HG3 -0.44 0.01 -0.17 -0.04 2.39 1.75 3hpyD1 GLN 13 HE21 0.02 0.02 -0.14 -0.04 6.97 6.82 3hpyD1 GLN 13 HE22 -0.17 0.00 -0.18 -0.04 7.69 7.30 3hpyD1 VAL 14 H -0.49 0.81 0.43 -0.55 8.24 8.44 3hpyD1 VAL 14 HA -0.19 0.19 1.26 -0.75 4.13 4.63 3hpyD1 VAL 14 HB -0.30 -0.05 0.02 -0.04 2.12 1.74 3hpyD1 VAL 14 HG13 0.01 0.08 -0.03 -0.04 0.97 0.99 3hpyD1 VAL 14 HG23 -0.20 -0.01 -0.22 -0.04 0.95 0.48 3hpyD1 ARG 15 H -0.08 0.64 0.28 -0.55 8.46 8.75 3hpyD1 ARG 15 HA -0.07 0.27 0.89 -0.75 4.34 4.68 3hpyD1 ARG 15 HB2 -0.03 -0.03 0.03 -0.04 1.90 1.84 3hpyD1 ARG 15 HB3 -0.03 0.04 0.03 -0.04 1.80 1.80 3hpyD1 ARG 15 HG2 -0.06 -0.03 -0.16 -0.04 1.67 1.37 3hpyD1 ARG 15 HG3 -0.07 -0.06 -0.21 -0.04 1.67 1.29 3hpyD1 ARG 15 HD2 -0.02 -0.08 -0.09 -0.04 3.22 2.99 3hpyD1 ARG 15 HD3 -0.02 -0.04 -0.15 -0.04 3.22 2.96 3hpyD1 VAL 16 H -0.01 0.63 0.35 -0.55 8.24 8.67 3hpyD1 VAL 16 HA 0.02 0.15 0.91 -0.75 4.13 4.45 3hpyD1 VAL 16 HB 0.05 -0.10 -0.05 -0.04 2.12 1.98 3hpyD1 VAL 16 HG13 0.13 0.02 -0.18 -0.04 0.97 0.90 3hpyD1 VAL 16 HG23 0.04 0.01 -0.29 -0.04 0.95 0.67 3hpyD1 LEU 17 H -0.00 0.13 0.11 -0.55 8.37 8.06 3hpyD1 LEU 17 HA -0.00 0.36 0.50 -0.75 4.35 4.46 3hpyD1 LEU 17 HB2 -0.02 -0.05 0.12 -0.04 1.64 1.65 3hpyD1 LEU 17 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 3hpyD1 LEU 17 HG -0.02 0.08 -0.03 -0.04 1.64 1.63 3hpyD1 LEU 17 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 3hpyD1 LEU 17 HD23 -0.03 0.02 0.04 -0.04 0.89 0.88 3hpyD1 ASN 18 H 0.02 0.03 -0.41 -0.55 8.53 7.63 3hpyD1 ASN 18 HA 0.01 0.18 0.64 -0.75 4.76 4.84 3hpyD1 ASN 18 HB2 0.00 0.24 -0.14 -0.04 2.88 2.94 3hpyD1 ASN 18 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 3hpyD1 ASN 18 HD21 0.02 0.07 0.02 -0.04 7.03 7.09 3hpyD1 ASN 18 HD22 0.01 0.12 0.02 -0.04 7.74 7.84 3hpyD1 LEU 19 H 0.03 0.28 0.08 -0.55 8.37 8.21 3hpyD1 LEU 19 HA 0.07 0.06 0.30 -0.75 4.35 4.03 3hpyD1 LEU 19 HB2 0.03 0.04 0.16 -0.04 1.64 1.83 3hpyD1 LEU 19 HB3 0.04 0.05 -0.03 -0.04 1.64 1.67 3hpyD1 LEU 19 HG 0.03 -0.01 0.05 -0.04 1.64 1.67 3hpyD1 LEU 19 HD13 0.02 0.04 0.01 -0.04 0.93 0.96 3hpyD1 LEU 19 HD23 0.08 -0.01 0.05 -0.04 0.89 0.96 3hpyD1 GLU 20 H 0.05 0.09 -0.27 -0.55 8.60 7.93 3hpyD1 GLU 20 HA 0.08 0.16 0.51 -0.75 4.29 4.29 3hpyD1 GLU 20 HB2 0.04 -0.00 0.06 -0.04 2.09 2.15 3hpyD1 GLU 20 HB3 0.05 0.08 0.03 -0.04 1.99 2.11 3hpyD1 GLU 20 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 3hpyD1 GLU 20 HG3 0.03 0.09 0.02 -0.04 2.34 2.43 3hpyD1 GLU 21 H 0.05 0.11 -0.06 -0.55 8.60 8.15 3hpyD1 GLU 21 HA 0.09 0.10 0.38 -0.75 4.29 4.11 3hpyD1 GLU 21 HB2 0.02 0.01 0.07 -0.04 2.09 2.16 3hpyD1 GLU 21 HB3 0.02 0.03 0.03 -0.04 1.99 2.03 3hpyD1 GLU 21 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3hpyD1 GLU 21 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 3hpyD1 GLY 22 H 0.10 0.26 -0.55 -0.55 8.43 7.70 3hpyD1 GLY 22 HA2 0.13 0.03 0.44 -0.51 4.01 4.10 3hpyD1 GLY 22 HA3 0.20 0.05 0.22 -0.51 4.01 3.97 3hpyD1 ILE 23 H 0.19 0.52 0.00 -0.55 8.25 8.41 3hpyD1 ILE 23 HA 0.47 0.02 0.43 -0.75 4.18 4.34 3hpyD1 ILE 23 HB 0.17 0.08 0.20 -0.04 1.89 2.29 3hpyD1 ILE 23 HG12 0.21 -0.04 0.05 -0.04 1.49 1.67 3hpyD1 ILE 23 HG13 0.18 0.14 0.17 -0.04 1.21 1.67 3hpyD1 ILE 23 HG23 0.20 -0.00 -0.08 -0.04 0.93 1.01 3hpyD1 ILE 23 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 3hpyD1 HIS 24 H 0.22 0.55 -0.10 -0.55 8.41 8.54 3hpyD1 HIS 24 HA 0.08 0.08 0.42 -0.75 4.63 4.45 3hpyD1 HIS 24 HB2 0.05 -0.01 0.07 -0.04 3.26 3.33 3hpyD1 HIS 24 HB3 0.06 0.02 0.08 -0.04 3.20 3.31 3hpyD1 HIS 24 HD2 0.03 -0.00 0.01 -0.04 6.97 6.95 3hpyD1 HIS 24 HE1 -0.01 0.07 -0.06 -0.04 7.75 7.71 3hpyD1 PHE 25 H 0.19 0.38 -0.28 -0.55 8.34 8.08 3hpyD1 PHE 25 HA -0.24 0.07 0.49 -0.75 4.62 4.18 3hpyD1 PHE 25 HB2 -0.11 0.07 0.20 -0.04 3.15 3.27 3hpyD1 PHE 25 HB3 -0.31 0.03 0.27 -0.04 3.06 3.01 3hpyD1 PHE 25 HD2 -0.89 0.04 -0.06 -0.04 7.28 6.34 3hpyD1 PHE 25 HE2 -0.65 0.05 -0.05 -0.04 7.38 6.68 3hpyD1 PHE 25 HZ -0.09 0.07 -0.15 -0.04 7.32 7.10 3hpyD1 TYR 26 H -0.01 0.73 0.05 -0.55 8.29 8.51 3hpyD1 TYR 26 HA -0.56 0.01 0.58 -0.75 4.56 3.84 3hpyD1 TYR 26 HB2 -0.56 0.13 0.07 -0.04 3.06 2.66 3hpyD1 TYR 26 HB3 -1.05 -0.02 -0.06 -0.04 2.98 1.81 3hpyD1 TYR 26 HD2 -0.28 0.04 -0.02 -0.04 7.15 6.84 3hpyD1 TYR 26 HE2 -0.21 -0.02 -0.07 -0.04 6.85 6.51 3hpyD1 ARG 27 H -0.08 0.41 -0.19 -0.55 8.46 8.04 3hpyD1 ARG 27 HA 0.01 0.32 0.66 -0.75 4.34 4.57 3hpyD1 ARG 27 HB2 0.47 -0.10 0.06 -0.04 1.90 2.29 3hpyD1 ARG 27 HB3 0.12 0.14 0.11 -0.04 1.80 2.13 3hpyD1 ARG 27 HG2 0.12 -0.05 -0.03 -0.04 1.67 1.67 3hpyD1 ARG 27 HG3 0.14 0.08 0.10 -0.04 1.67 1.95 3hpyD1 ARG 27 HD2 0.18 0.09 0.18 -0.04 3.22 3.63 3hpyD1 ARG 27 HD3 0.39 -0.06 0.04 -0.04 3.22 3.55 3hpyD1 ASN 28 H -0.30 0.21 -0.18 -0.55 8.53 7.71 3hpyD1 ASN 28 HA -0.18 0.30 1.15 -0.75 4.76 5.28 3hpyD1 ASN 28 HB2 -0.74 0.38 0.21 -0.04 2.88 2.69 3hpyD1 ASN 28 HB3 -0.41 -0.03 -0.02 -0.04 2.79 2.29 3hpyD1 ASN 28 HD21 0.13 -0.04 -0.01 -0.04 7.03 7.07 3hpyD1 ASN 28 HD22 -0.11 0.00 0.05 -0.04 7.74 7.64 3hpyD1 VAL 29 H -0.56 0.31 0.16 -0.55 8.24 7.59 3hpyD1 VAL 29 HA -0.35 0.16 0.74 -0.75 4.13 3.93 3hpyD1 VAL 29 HB -1.41 0.12 0.30 -0.04 2.12 1.09 3hpyD1 VAL 29 HG13 -0.32 0.00 -0.09 -0.04 0.97 0.52 3hpyD1 VAL 29 HG23 -0.24 0.01 0.05 -0.04 0.95 0.72 3hpyD1 LEU 30 H -0.86 0.47 0.24 -0.55 8.37 7.67 3hpyD1 LEU 30 HA -0.37 0.07 0.46 -0.75 4.35 3.75 3hpyD1 LEU 30 HB2 -0.84 -0.03 0.06 -0.04 1.64 0.79 3hpyD1 LEU 30 HB3 -0.53 0.05 0.17 -0.04 1.64 1.29 3hpyD1 LEU 30 HG -0.55 0.03 -0.18 -0.04 1.64 0.90 3hpyD1 LEU 30 HD13 -0.33 -0.00 0.00 -0.04 0.93 0.56 3hpyD1 LEU 30 HD23 -1.05 -0.02 -0.08 -0.04 0.89 -0.29 3hpyD1 GLY 31 H -0.30 -0.02 -0.63 -0.55 8.43 6.93 3hpyD1 GLY 31 HA2 -0.00 0.20 0.03 -0.51 4.01 3.72 3hpyD1 GLY 31 HA3 -0.07 0.12 0.48 -0.51 4.01 4.02 3hpyD1 LEU 32 H -0.19 0.63 0.15 -0.55 8.37 8.41 3hpyD1 LEU 32 HA 0.02 0.09 0.55 -0.75 4.35 4.26 3hpyD1 LEU 32 HB2 -0.42 0.15 -0.04 -0.04 1.64 1.28 3hpyD1 LEU 32 HB3 -0.05 -0.09 -0.18 -0.04 1.64 1.28 3hpyD1 LEU 32 HG -0.04 -0.05 -0.28 -0.04 1.64 1.23 3hpyD1 LEU 32 HD13 -0.42 0.02 -0.24 -0.04 0.93 0.24 3hpyD1 LEU 32 HD23 -0.46 -0.03 -0.15 -0.04 0.89 0.21 3hpyD1 VAL 33 H 0.20 0.59 0.25 -0.55 8.24 8.72 3hpyD1 VAL 33 HA 0.16 0.16 0.89 -0.75 4.13 4.59 3hpyD1 VAL 33 HB 0.14 0.08 0.04 -0.04 2.12 2.34 3hpyD1 VAL 33 HG13 0.06 0.00 -0.20 -0.04 0.97 0.80 3hpyD1 VAL 33 HG23 0.18 0.01 -0.09 -0.04 0.95 1.00 3hpyD1 GLU 34 H 0.16 0.16 0.14 -0.55 8.60 8.50 3hpyD1 GLU 34 HA -0.39 0.19 0.72 -0.75 4.29 4.06 3hpyD1 GLU 34 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 3hpyD1 GLU 34 HB3 -0.07 -0.01 0.12 -0.04 1.99 1.99 3hpyD1 GLU 34 HG2 -0.23 -0.07 -0.07 -0.04 2.34 1.92 3hpyD1 GLU 34 HG3 -0.74 0.05 0.07 -0.04 2.34 1.68 3hpyD1 THR 35 H -0.19 0.46 0.30 -0.55 8.28 8.30 3hpyD1 THR 35 HA -0.11 0.22 0.97 -0.75 4.39 4.72 3hpyD1 THR 35 HB -0.65 -0.10 0.05 -0.04 4.32 3.58 3hpyD1 THR 35 HG23 -0.15 0.09 -0.14 -0.04 1.22 0.97 3hpyD1 GLY 36 H -0.10 0.27 0.27 -0.55 8.43 8.33 3hpyD1 GLY 36 HA2 -0.01 0.10 0.35 -0.51 4.01 3.94 3hpyD1 GLY 36 HA3 0.01 0.06 0.42 -0.51 4.01 3.98 3hpyD1 ARG 37 H 0.01 0.32 0.18 -0.55 8.46 8.42 3hpyD1 ARG 37 HA 0.16 0.31 0.91 -0.75 4.34 4.96 3hpyD1 ARG 37 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 3hpyD1 ARG 37 HB3 0.03 0.05 0.02 -0.04 1.80 1.85 3hpyD1 ARG 37 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 3hpyD1 ARG 37 HG3 -0.02 -0.08 -0.45 -0.04 1.67 1.08 3hpyD1 ARG 37 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.11 3hpyD1 ARG 37 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 3hpyD1 ASP 38 H 0.19 0.41 0.29 -0.55 8.40 8.74 3hpyD1 ASP 38 HA 0.03 0.25 0.91 -0.75 4.63 5.06 3hpyD1 ASP 38 HB2 0.06 -0.03 0.21 -0.04 2.71 2.91 3hpyD1 ASP 38 HB3 0.10 0.03 0.09 -0.04 2.70 2.88 3hpyD1 ASP 39 H 0.02 0.21 0.18 -0.55 8.40 8.26 3hpyD1 ASP 39 HA 0.02 0.16 0.52 -0.75 4.63 4.58 3hpyD1 ASP 39 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 3hpyD1 ASP 39 HB3 0.01 0.03 0.13 -0.04 2.70 2.82 3hpyD1 GLN 40 H 0.04 -0.01 -0.37 -0.55 8.47 7.59 3hpyD1 GLN 40 HA 0.01 0.21 0.67 -0.75 4.36 4.50 3hpyD1 GLN 40 HB2 0.03 -0.07 -0.03 -0.04 2.15 2.04 3hpyD1 GLN 40 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3hpyD1 GLN 40 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 3hpyD1 GLN 40 HG3 0.02 -0.12 -0.06 -0.04 2.39 2.19 3hpyD1 GLN 40 HE21 0.04 0.35 0.10 -0.04 6.97 7.41 3hpyD1 GLN 40 HE22 0.03 -0.11 0.03 -0.04 7.69 7.59 3hpyD1 GLY 41 H 0.02 0.27 -0.40 -0.55 8.43 7.78 3hpyD1 GLY 41 HA2 0.01 0.05 0.25 -0.51 4.01 3.82 3hpyD1 GLY 41 HA3 0.01 0.13 0.53 -0.51 4.01 4.16 3hpyD1 ARG 42 H 0.03 -0.03 -0.01 -0.55 8.46 7.89 3hpyD1 ARG 42 HA -0.07 0.38 1.19 -0.75 4.34 5.09 3hpyD1 ARG 42 HB2 -0.12 -0.14 -0.01 -0.04 1.90 1.58 3hpyD1 ARG 42 HB3 -0.28 0.09 -0.06 -0.04 1.80 1.50 3hpyD1 ARG 42 HG2 -0.12 0.03 -0.18 -0.04 1.67 1.37 3hpyD1 ARG 42 HG3 -0.05 0.05 -0.43 -0.04 1.67 1.20 3hpyD1 ARG 42 HD2 0.00 0.05 -0.13 -0.04 3.22 3.10 3hpyD1 ARG 42 HD3 0.02 -0.14 -0.07 -0.04 3.22 2.99 3hpyD1 VAL 43 H -0.09 0.43 0.31 -0.55 8.24 8.34 3hpyD1 VAL 43 HA 0.02 0.21 1.13 -0.75 4.13 4.73 3hpyD1 VAL 43 HB -0.03 -0.02 0.05 -0.04 2.12 2.07 3hpyD1 VAL 43 HG13 0.08 -0.01 0.13 -0.04 0.97 1.13 3hpyD1 VAL 43 HG23 -0.42 0.03 -0.05 -0.04 0.95 0.47 3hpyD1 TYR 44 H 0.19 0.70 0.35 -0.55 8.29 8.98 3hpyD1 TYR 44 HA -0.05 0.15 0.91 -0.75 4.56 4.82 3hpyD1 TYR 44 HB2 -0.06 -0.09 0.04 -0.04 3.06 2.92 3hpyD1 TYR 44 HB3 -0.02 0.11 -0.05 -0.04 2.98 2.98 3hpyD1 TYR 44 HD2 0.02 0.09 -0.21 -0.04 7.15 7.01 3hpyD1 TYR 44 HE2 -0.02 -0.02 -0.10 -0.04 6.85 6.66 3hpyD1 PHE 45 H 0.20 0.46 0.44 -0.55 8.34 8.89 3hpyD1 PHE 45 HA 0.04 0.31 0.96 -0.75 4.62 5.18 3hpyD1 PHE 45 HB2 0.11 0.07 0.05 -0.04 3.15 3.33 3hpyD1 PHE 45 HB3 0.05 -0.03 -0.09 -0.04 3.06 2.96 3hpyD1 PHE 45 HD2 0.03 0.04 -0.47 -0.04 7.28 6.83 3hpyD1 PHE 45 HE2 0.07 -0.01 -0.15 -0.04 7.38 7.24 3hpyD1 PHE 45 HZ 0.11 -0.02 -0.01 -0.04 7.32 7.35 3hpyD1 LYS 46 H 0.23 0.54 0.31 -0.55 8.42 8.95 3hpyD1 LYS 46 HA 0.15 -0.11 0.62 -0.75 4.32 4.23 3hpyD1 LYS 46 HB2 0.07 -0.02 -0.08 -0.04 1.87 1.80 3hpyD1 LYS 46 HB3 0.05 0.12 -0.35 -0.04 1.79 1.57 3hpyD1 LYS 46 HG2 0.05 -0.04 -0.12 -0.04 1.46 1.31 3hpyD1 LYS 46 HG3 0.08 0.21 -0.52 -0.04 1.46 1.20 3hpyD1 LYS 46 HD2 0.04 0.09 -0.25 -0.04 1.69 1.53 3hpyD1 LYS 46 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.40 3hpyD1 LYS 46 HE2 0.05 0.01 -0.18 -0.04 2.99 2.82 3hpyD1 LYS 46 HE3 0.06 -0.16 -0.15 -0.04 2.99 2.69 3hpyD1 CYS 47 H 0.09 0.04 0.05 -0.55 8.50 8.13 3hpyD1 CYS 47 HA 0.10 0.14 0.52 -0.75 4.58 4.58 3hpyD1 CYS 47 HB2 -0.03 -0.04 -0.09 -0.04 2.97 2.77 3hpyD1 CYS 47 HB3 -0.08 0.26 -0.23 -0.04 2.97 2.88 3hpyD1 TRP 48 H 0.28 0.30 0.15 -0.55 7.97 8.16 3hpyD1 TRP 48 HA 0.05 0.09 0.34 -0.75 4.62 4.34 3hpyD1 TRP 48 HB2 0.05 -0.07 0.03 -0.04 3.23 3.20 3hpyD1 TRP 48 HB3 0.04 0.10 0.09 -0.04 3.23 3.43 3hpyD1 TRP 48 HD1 0.03 0.12 -0.04 -0.04 7.22 7.29 3hpyD1 TRP 48 HE1 0.02 0.23 -0.01 -0.04 10.20 10.40 3hpyD1 TRP 48 HE3 0.08 0.09 -0.25 -0.04 7.59 7.48 3hpyD1 TRP 48 HZ2 0.06 -0.00 0.04 -0.04 7.44 7.49 3hpyD1 TRP 48 HZ3 0.13 0.00 -0.01 -0.04 7.13 7.21 3hpyD1 TRP 48 HH2 0.21 0.15 0.12 -0.04 7.19 7.63 3hpyD1 ASP 49 H -1.17 0.10 -0.11 -0.55 8.40 6.67 3hpyD1 ASP 49 HA -0.50 0.12 0.62 -0.75 4.63 4.12 3hpyD1 ASP 49 HB2 -2.38 -0.04 0.12 -0.04 2.71 0.37 3hpyD1 ASP 49 HB3 -0.71 0.09 0.06 -0.04 2.70 2.10 3hpyD1 GLU 50 H -0.19 0.09 -0.28 -0.55 8.60 7.68 3hpyD1 GLU 50 HA -0.08 0.01 0.42 -0.75 4.29 3.88 3hpyD1 GLU 50 HB2 -0.00 0.16 -0.03 -0.04 2.09 2.17 3hpyD1 GLU 50 HB3 -0.00 -0.17 0.14 -0.04 1.99 1.92 3hpyD1 GLU 50 HG2 -0.04 0.01 0.14 -0.04 2.34 2.40 3hpyD1 GLU 50 HG3 -0.08 0.14 0.12 -0.04 2.34 2.48 3hpyD1 ARG 51 H 0.01 -0.03 0.17 -0.55 8.46 8.06 3hpyD1 ARG 51 HA 0.03 0.30 0.88 -0.75 4.34 4.79 3hpyD1 ARG 51 HB2 0.03 -0.01 0.07 -0.04 1.90 1.95 3hpyD1 ARG 51 HB3 0.03 -0.08 0.07 -0.04 1.80 1.77 3hpyD1 ARG 51 HG2 0.01 0.17 -0.26 -0.04 1.67 1.54 3hpyD1 ARG 51 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 3hpyD1 ARG 51 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 3hpyD1 ARG 51 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 3hpyD1 ASP 52 H 0.05 -0.03 0.12 -0.55 8.40 7.99 3hpyD1 ASP 52 HA 0.08 0.15 0.66 -0.75 4.63 4.77 3hpyD1 ASP 52 HB2 0.09 0.03 0.08 -0.04 2.71 2.87 3hpyD1 ASP 52 HB3 0.13 -0.01 0.06 -0.04 2.70 2.83 3hpyD1 HIS 53 H 0.17 0.53 0.24 -0.55 8.41 8.80 3hpyD1 HIS 53 HA 0.03 0.07 0.31 -0.75 4.63 4.29 3hpyD1 HIS 53 HB2 -0.01 0.01 0.09 -0.04 3.26 3.32 3hpyD1 HIS 53 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 3hpyD1 HIS 53 HD2 -0.04 0.02 -0.04 -0.04 6.97 6.86 3hpyD1 HIS 53 HE1 -0.47 -0.13 -0.29 -0.04 7.75 6.81 3hpyD1 SER 54 H 0.17 0.14 -0.19 -0.55 8.46 8.04 3hpyD1 SER 54 HA 0.10 0.24 0.61 -0.75 4.49 4.69 3hpyD1 SER 54 HB2 0.25 -0.06 0.03 -0.04 3.95 4.13 3hpyD1 SER 54 HB3 0.36 -0.01 -0.41 -0.04 3.93 3.83 3hpyD1 CYS 55 H 0.17 0.48 0.51 -0.55 8.50 9.11 3hpyD1 CYS 55 HA 0.13 0.57 0.95 -0.75 4.58 5.47 3hpyD1 CYS 55 HB2 0.06 0.02 0.09 -0.04 2.97 3.09 3hpyD1 CYS 55 HB3 0.09 0.02 -0.05 -0.04 2.97 2.99 3hpyD1 TYR 56 H 0.22 0.38 0.30 -0.55 8.29 8.65 3hpyD1 TYR 56 HA -0.03 0.22 0.99 -0.75 4.56 4.98 3hpyD1 TYR 56 HB2 0.15 -0.01 -0.28 -0.04 3.06 2.88 3hpyD1 TYR 56 HB3 0.04 -0.05 -0.01 -0.04 2.98 2.92 3hpyD1 TYR 56 HD2 -0.22 0.00 -0.09 -0.04 7.15 6.80 3hpyD1 TYR 56 HE2 -0.75 -0.04 -0.09 -0.04 6.85 5.92 3hpyD1 ILE 57 H -0.46 0.79 0.42 -0.55 8.25 8.45 3hpyD1 ILE 57 HA -0.22 0.30 1.13 -0.75 4.18 4.64 3hpyD1 ILE 57 HB -0.46 -0.06 0.05 -0.04 1.89 1.39 3hpyD1 ILE 57 HG12 -0.75 -0.01 -0.18 -0.04 1.49 0.51 3hpyD1 ILE 57 HG13 -0.34 0.03 -0.25 -0.04 1.21 0.61 3hpyD1 ILE 57 HG23 -0.56 0.00 -0.26 -0.04 0.93 0.08 3hpyD1 ILE 57 HD13 -0.20 -0.01 -0.33 -0.04 0.88 0.30 3hpyD1 ILE 58 H -0.14 0.48 0.33 -0.55 8.25 8.38 3hpyD1 ILE 58 HA -0.24 0.41 1.29 -0.75 4.18 4.88 3hpyD1 ILE 58 HB -0.00 -0.02 0.04 -0.04 1.89 1.87 3hpyD1 ILE 58 HG12 0.21 0.09 0.08 -0.04 1.49 1.83 3hpyD1 ILE 58 HG13 0.07 -0.05 -0.04 -0.04 1.21 1.15 3hpyD1 ILE 58 HG23 -0.18 -0.01 -0.19 -0.04 0.93 0.51 3hpyD1 ILE 58 HD13 0.30 -0.01 -0.15 -0.04 0.88 0.98 3hpyD1 ARG 59 H -0.10 0.63 0.37 -0.55 8.46 8.81 3hpyD1 ARG 59 HA -0.06 0.19 0.88 -0.75 4.34 4.60 3hpyD1 ARG 59 HB2 -0.12 -0.03 -0.23 -0.04 1.90 1.47 3hpyD1 ARG 59 HB3 -0.10 -0.02 -0.07 -0.04 1.80 1.57 3hpyD1 ARG 59 HG2 -0.04 0.12 -0.26 -0.04 1.67 1.45 3hpyD1 ARG 59 HG3 -0.04 0.07 -0.02 -0.04 1.67 1.64 3hpyD1 ARG 59 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.11 3hpyD1 ARG 59 HD3 -0.05 -0.05 -0.14 -0.04 3.22 2.94 3hpyD1 GLU 60 H -0.01 0.25 0.20 -0.55 8.60 8.49 3hpyD1 GLU 60 HA -0.00 0.26 0.75 -0.75 4.29 4.54 3hpyD1 GLU 60 HB2 0.01 -0.13 0.14 -0.04 2.09 2.07 3hpyD1 GLU 60 HB3 0.00 0.06 0.18 -0.04 1.99 2.19 3hpyD1 GLU 60 HG2 0.00 0.18 -0.14 -0.04 2.34 2.34 3hpyD1 GLU 60 HG3 0.01 -0.12 -0.16 -0.04 2.34 2.02 3hpyD1 ALA 61 H -0.01 0.57 0.29 -0.55 8.40 8.71 3hpyD1 ALA 61 HA -0.01 0.14 0.66 -0.75 4.34 4.38 3hpyD1 ALA 61 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 3hpyD1 ASP 62 H -0.01 0.15 0.13 -0.55 8.40 8.13 3hpyD1 ASP 62 HA -0.01 0.15 0.60 -0.75 4.63 4.61 3hpyD1 ASP 62 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.76 3hpyD1 ASP 62 HB3 -0.01 0.02 0.13 -0.04 2.70 2.81 3hpyD1 THR 63 H -0.01 0.12 -0.29 -0.55 8.28 7.55 3hpyD1 THR 63 HA -0.01 0.14 0.70 -0.75 4.39 4.46 3hpyD1 THR 63 HB -0.01 0.14 0.03 -0.04 4.32 4.44 3hpyD1 THR 63 HG23 -0.00 -0.01 -0.14 -0.04 1.22 1.02 3hpyD1 ALA 64 H -0.01 0.12 0.09 -0.55 8.40 8.04 3hpyD1 ALA 64 HA -0.01 0.23 0.47 -0.75 4.34 4.28 3hpyD1 ALA 64 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 3hpyD1 GLY 65 H 0.01 0.15 0.21 -0.55 8.43 8.26 3hpyD1 GLY 65 HA2 0.00 0.01 0.35 -0.51 4.01 3.86 3hpyD1 GLY 65 HA3 -0.00 0.30 0.94 -0.51 4.01 4.74 3hpyD1 ILE 66 H 0.01 0.27 0.20 -0.55 8.25 8.17 3hpyD1 ILE 66 HA -0.08 0.17 1.08 -0.75 4.18 4.59 3hpyD1 ILE 66 HB -0.02 -0.05 -0.04 -0.04 1.89 1.74 3hpyD1 ILE 66 HG12 0.02 -0.03 -0.38 -0.04 1.49 1.05 3hpyD1 ILE 66 HG13 -0.08 0.10 0.04 -0.04 1.21 1.23 3hpyD1 ILE 66 HG23 0.07 0.01 -0.03 -0.04 0.93 0.94 3hpyD1 ILE 66 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.72 3hpyD1 ASP 67 H -0.20 0.61 0.33 -0.55 8.40 8.59 3hpyD1 ASP 67 HA 0.01 0.12 0.63 -0.75 4.63 4.63 3hpyD1 ASP 67 HB2 -0.47 -0.01 0.12 -0.04 2.71 2.30 3hpyD1 ASP 67 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.65 3hpyD1 PHE 68 H -0.38 0.22 0.25 -0.55 8.34 7.88 3hpyD1 PHE 68 HA 0.07 0.22 0.55 -0.75 4.62 4.71 3hpyD1 PHE 68 HB2 0.03 0.04 -0.16 -0.04 3.15 3.03 3hpyD1 PHE 68 HB3 0.01 0.14 -0.20 -0.04 3.06 2.97 3hpyD1 PHE 68 HD2 0.01 0.05 -0.45 -0.04 7.28 6.85 3hpyD1 PHE 68 HE2 -0.27 0.01 -0.21 -0.04 7.38 6.86 3hpyD1 PHE 68 HZ -0.20 -0.00 -0.18 -0.04 7.32 6.89 3hpyD1 PHE 69 H 0.34 0.61 0.29 -0.55 8.34 9.02 3hpyD1 PHE 69 HA 0.05 0.22 1.08 -0.75 4.62 5.22 3hpyD1 PHE 69 HB2 -0.05 -0.06 -0.03 -0.04 3.15 2.97 3hpyD1 PHE 69 HB3 -0.01 -0.01 0.15 -0.04 3.06 3.15 3hpyD1 PHE 69 HD2 -0.29 -0.06 -0.05 -0.04 7.28 6.84 3hpyD1 PHE 69 HE2 -0.54 0.02 -0.07 -0.04 7.38 6.75 3hpyD1 PHE 69 HZ -0.26 0.03 -0.11 -0.04 7.32 6.95 3hpyD1 GLY 70 H -0.18 0.77 0.35 -0.55 8.43 8.83 3hpyD1 GLY 70 HA2 0.04 0.19 1.10 -0.51 4.01 4.83 3hpyD1 GLY 70 HA3 -0.11 -0.03 0.24 -0.51 4.01 3.60 3hpyD1 PHE 71 H 0.13 0.62 0.35 -0.55 8.34 8.88 3hpyD1 PHE 71 HA -0.12 0.03 1.06 -0.75 4.62 4.83 3hpyD1 PHE 71 HB2 0.09 0.01 0.13 -0.04 3.15 3.33 3hpyD1 PHE 71 HB3 0.05 0.07 -0.08 -0.04 3.06 3.06 3hpyD1 PHE 71 HD2 0.20 0.03 -0.32 -0.04 7.28 7.14 3hpyD1 PHE 71 HE2 0.43 0.02 -0.11 -0.04 7.38 7.68 3hpyD1 PHE 71 HZ 0.30 -0.02 -0.14 -0.04 7.32 7.42 3hpyD1 LYS 72 H -0.10 0.63 0.25 -0.55 8.42 8.64 3hpyD1 LYS 72 HA -0.99 0.19 0.96 -0.75 4.32 3.72 3hpyD1 LYS 72 HB2 -0.52 -0.04 0.01 -0.04 1.87 1.28 3hpyD1 LYS 72 HB3 -0.18 -0.01 0.10 -0.04 1.79 1.66 3hpyD1 LYS 72 HG2 -0.17 0.17 -0.18 -0.04 1.46 1.24 3hpyD1 LYS 72 HG3 -0.42 -0.04 -0.01 -0.04 1.46 0.94 3hpyD1 LYS 72 HD2 0.05 -0.05 -0.08 -0.04 1.69 1.56 3hpyD1 LYS 72 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 3hpyD1 LYS 72 HE2 0.00 0.11 0.01 -0.04 2.99 3.07 3hpyD1 LYS 72 HE3 0.07 -0.04 -0.25 -0.04 2.99 2.72 3hpyD1 VAL 73 H -0.25 0.72 0.46 -0.55 8.24 8.63 3hpyD1 VAL 73 HA -0.06 0.16 1.06 -0.75 4.13 4.54 3hpyD1 VAL 73 HB -0.03 -0.04 -0.00 -0.04 2.12 2.01 3hpyD1 VAL 73 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 3hpyD1 VAL 73 HG23 -0.03 0.01 -0.31 -0.04 0.95 0.58 3hpyD1 LEU 74 H -0.03 0.55 0.21 -0.55 8.37 8.55 3hpyD1 LEU 74 HA -0.02 0.11 0.38 -0.75 4.35 4.07 3hpyD1 LEU 74 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 3hpyD1 LEU 74 HB3 -0.01 -0.21 0.18 -0.04 1.64 1.56 3hpyD1 LEU 74 HG -0.00 -0.07 -0.14 -0.04 1.64 1.39 3hpyD1 LEU 74 HD13 -0.01 0.05 0.05 -0.04 0.93 0.99 3hpyD1 LEU 74 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.90 3hpyD1 ASP 75 H -0.01 0.06 0.03 -0.55 8.40 7.94 3hpyD1 ASP 75 HA 0.01 0.32 0.56 -0.75 4.63 4.76 3hpyD1 ASP 75 HB2 0.01 -0.20 0.21 -0.04 2.71 2.69 3hpyD1 ASP 75 HB3 0.00 0.27 0.01 -0.04 2.70 2.95 3hpyD1 LYS 76 H 0.01 0.25 0.16 -0.55 8.42 8.28 3hpyD1 LYS 76 HA 0.02 0.10 0.41 -0.75 4.32 4.10 3hpyD1 LYS 76 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 3hpyD1 LYS 76 HB3 0.01 -0.00 0.14 -0.04 1.79 1.90 3hpyD1 LYS 76 HG2 0.01 0.01 -0.18 -0.04 1.46 1.26 3hpyD1 LYS 76 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 3hpyD1 LYS 76 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 3hpyD1 LYS 76 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 3hpyD1 LYS 76 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 3hpyD1 LYS 76 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hpyD1 ALA 77 H 0.01 0.14 -0.02 -0.55 8.40 7.99 3hpyD1 ALA 77 HA 0.00 0.10 0.41 -0.75 4.34 4.10 3hpyD1 ALA 77 HB3 0.00 0.04 0.06 -0.04 1.41 1.47 3hpyD1 THR 78 H 0.00 0.02 -0.42 -0.55 8.28 7.33 3hpyD1 THR 78 HA -0.00 0.10 0.38 -0.75 4.39 4.11 3hpyD1 THR 78 HB -0.01 0.02 0.12 -0.04 4.32 4.42 3hpyD1 THR 78 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.17 3hpyD1 LEU 79 H 0.01 0.37 -0.19 -0.55 8.37 8.01 3hpyD1 LEU 79 HA 0.01 0.06 0.33 -0.75 4.35 3.99 3hpyD1 LEU 79 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.59 3hpyD1 LEU 79 HB3 0.02 0.09 0.12 -0.04 1.64 1.84 3hpyD1 LEU 79 HG 0.04 0.00 -0.23 -0.04 1.64 1.41 3hpyD1 LEU 79 HD13 0.06 0.00 -0.16 -0.04 0.93 0.78 3hpyD1 LEU 79 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.79 3hpyD1 GLU 80 H 0.01 0.48 -0.16 -0.55 8.60 8.38 3hpyD1 GLU 80 HA 0.01 0.04 0.46 -0.75 4.29 4.04 3hpyD1 GLU 80 HB2 0.00 0.07 0.16 -0.04 2.09 2.28 3hpyD1 GLU 80 HB3 0.00 -0.01 0.01 -0.04 1.99 1.95 3hpyD1 GLU 80 HG2 0.01 0.12 0.00 -0.04 2.34 2.43 3hpyD1 GLU 80 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 3hpyD1 LYS 81 H -0.00 0.62 -0.00 -0.55 8.42 8.48 3hpyD1 LYS 81 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 3hpyD1 LYS 81 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 3hpyD1 LYS 81 HB3 -0.01 0.09 0.19 -0.04 1.79 2.01 3hpyD1 LYS 81 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3hpyD1 LYS 81 HG3 -0.02 0.05 -0.25 -0.04 1.46 1.21 3hpyD1 LYS 81 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 3hpyD1 LYS 81 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3hpyD1 LYS 81 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hpyD1 LYS 81 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3hpyD1 LEU 82 H -0.01 0.55 -0.24 -0.55 8.37 8.12 3hpyD1 LEU 82 HA -0.05 0.08 0.41 -0.75 4.35 4.04 3hpyD1 LEU 82 HB2 -0.01 0.04 0.07 -0.04 1.64 1.69 3hpyD1 LEU 82 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.47 3hpyD1 LEU 82 HG -0.02 0.06 0.03 -0.04 1.64 1.66 3hpyD1 LEU 82 HD13 0.00 -0.04 -0.16 -0.04 0.93 0.69 3hpyD1 LEU 82 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 3hpyD1 ASP 83 H -0.01 0.46 -0.20 -0.55 8.40 8.10 3hpyD1 ASP 83 HA -0.05 0.00 0.38 -0.75 4.63 4.21 3hpyD1 ASP 83 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 3hpyD1 ASP 83 HB3 -0.00 0.07 0.19 -0.04 2.70 2.92 3hpyD1 ALA 84 H -0.02 0.64 -0.07 -0.55 8.40 8.40 3hpyD1 ALA 84 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 3hpyD1 ALA 84 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 3hpyD1 ASP 85 H -0.04 0.53 -0.19 -0.55 8.40 8.15 3hpyD1 ASP 85 HA -0.01 0.01 0.45 -0.75 4.63 4.32 3hpyD1 ASP 85 HB2 -0.07 0.08 0.16 -0.04 2.71 2.84 3hpyD1 ASP 85 HB3 -0.05 0.00 0.04 -0.04 2.70 2.66 3hpyD1 LEU 86 H -0.11 0.59 -0.16 -0.55 8.37 8.14 3hpyD1 LEU 86 HA -0.17 0.01 0.40 -0.75 4.35 3.83 3hpyD1 LEU 86 HB2 -0.19 0.14 0.15 -0.04 1.64 1.70 3hpyD1 LEU 86 HB3 -0.34 -0.06 -0.10 -0.04 1.64 1.10 3hpyD1 LEU 86 HG -0.30 0.16 -0.01 -0.04 1.64 1.44 3hpyD1 LEU 86 HD13 -0.54 -0.03 -0.17 -0.04 0.93 0.14 3hpyD1 LEU 86 HD23 -0.77 -0.02 -0.09 -0.04 0.89 -0.04 3hpyD1 GLN 87 H -0.05 0.51 -0.08 -0.55 8.47 8.30 3hpyD1 GLN 87 HA -0.01 0.43 0.58 -0.75 4.36 4.60 3hpyD1 GLN 87 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 3hpyD1 GLN 87 HB3 -0.01 -0.07 0.06 -0.04 2.02 1.96 3hpyD1 GLN 87 HG2 -0.01 0.01 0.08 -0.04 2.40 2.43 3hpyD1 GLN 87 HG3 -0.03 0.36 0.11 -0.04 2.39 2.79 3hpyD1 GLN 87 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 3hpyD1 GLN 87 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 3hpyD1 ALA 88 H -0.00 0.63 -0.10 -0.55 8.40 8.38 3hpyD1 ALA 88 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 3hpyD1 ALA 88 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 3hpyD1 TYR 89 H 0.09 0.27 -0.67 -0.55 8.29 7.43 3hpyD1 TYR 89 HA -0.04 0.01 0.49 -0.75 4.56 4.27 3hpyD1 TYR 89 HB2 -0.08 0.12 0.12 -0.04 3.06 3.17 3hpyD1 TYR 89 HB3 -0.10 0.16 0.14 -0.04 2.98 3.13 3hpyD1 TYR 89 HD2 -0.06 0.02 -0.08 -0.04 7.15 6.99 3hpyD1 TYR 89 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 3hpyD1 GLY 90 H 0.01 0.40 -0.28 -0.55 8.43 8.02 3hpyD1 GLY 90 HA2 -0.05 -0.00 0.25 -0.51 4.01 3.70 3hpyD1 GLY 90 HA3 -0.13 0.12 0.90 -0.51 4.01 4.40 3hpyD1 LEU 91 H 0.03 0.45 0.19 -0.55 8.37 8.49 3hpyD1 LEU 91 HA 0.04 0.10 0.84 -0.75 4.35 4.58 3hpyD1 LEU 91 HB2 -0.06 0.04 -0.06 -0.04 1.64 1.52 3hpyD1 LEU 91 HB3 0.03 0.01 -0.03 -0.04 1.64 1.60 3hpyD1 LEU 91 HG 0.20 0.01 -0.18 -0.04 1.64 1.63 3hpyD1 LEU 91 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.71 3hpyD1 LEU 91 HD23 0.11 0.03 -0.02 -0.04 0.89 0.96 3hpyD1 THR 92 H 0.05 0.12 0.17 -0.55 8.28 8.07 3hpyD1 THR 92 HA 0.02 0.12 0.71 -0.75 4.39 4.49 3hpyD1 THR 92 HB 0.03 0.02 0.03 -0.04 4.32 4.36 3hpyD1 THR 92 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 3hpyD1 THR 93 H 0.03 0.15 0.21 -0.55 8.28 8.12 3hpyD1 THR 93 HA 0.10 0.34 1.16 -0.75 4.39 5.24 3hpyD1 THR 93 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 3hpyD1 THR 93 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 3hpyD1 THR 94 H 0.08 0.69 0.39 -0.55 8.28 8.89 3hpyD1 THR 94 HA 0.03 0.15 0.95 -0.75 4.39 4.77 3hpyD1 THR 94 HB 0.02 -0.04 0.06 -0.04 4.32 4.32 3hpyD1 THR 94 HG23 0.00 0.00 -0.11 -0.04 1.22 1.08 3hpyD1 ARG 95 H 0.01 0.20 0.15 -0.55 8.46 8.28 3hpyD1 ARG 95 HA 0.02 0.32 1.09 -0.75 4.34 5.01 3hpyD1 ARG 95 HB2 0.02 -0.01 0.04 -0.04 1.90 1.90 3hpyD1 ARG 95 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3hpyD1 ARG 95 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.53 3hpyD1 ARG 95 HG3 0.02 0.05 -0.06 -0.04 1.67 1.65 3hpyD1 ARG 95 HD2 0.03 0.06 -0.13 -0.04 3.22 3.15 3hpyD1 ARG 95 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.09 3hpyD1 ILE 96 H 0.00 0.57 0.28 -0.55 8.25 8.55 3hpyD1 ILE 96 HA -0.01 0.17 0.79 -0.75 4.18 4.37 3hpyD1 ILE 96 HB -0.04 -0.08 0.14 -0.04 1.89 1.87 3hpyD1 ILE 96 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 3hpyD1 ILE 96 HG13 -0.04 -0.02 -0.16 -0.04 1.21 0.96 3hpyD1 ILE 96 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.80 3hpyD1 ILE 96 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 3hpyD1 PRO 97 HA 0.00 -0.01 0.43 -0.51 4.44 4.35 3hpyD1 PRO 97 HB2 -0.00 0.11 0.03 -0.04 2.28 2.37 3hpyD1 PRO 97 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 3hpyD1 PRO 97 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 3hpyD1 PRO 97 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 3hpyD1 PRO 97 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 3hpyD1 PRO 97 HD3 -0.00 0.23 0.22 -0.04 3.65 4.06 3hpyD1 ALA 98 H -0.00 0.06 0.14 -0.55 8.40 8.05 3hpyD1 ALA 98 HA -0.01 0.22 0.15 -0.75 4.34 3.94 3hpyD1 ALA 98 HB3 -0.01 -0.02 0.13 -0.04 1.41 1.47 3hpyD1 GLY 99 H -0.03 0.56 0.22 -0.55 8.43 8.64 3hpyD1 GLY 99 HA2 -0.05 -0.02 0.33 -0.51 4.01 3.76 3hpyD1 GLY 99 HA3 -0.03 0.15 0.72 -0.51 4.01 4.34 3hpyD1 GLU 100 H -0.01 0.38 -0.42 -0.55 8.60 8.00 3hpyD1 GLU 100 HA 0.00 0.01 0.27 -0.75 4.29 3.81 3hpyD1 GLU 100 HB2 -0.01 0.12 -0.01 -0.04 2.09 2.15 3hpyD1 GLU 100 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.85 3hpyD1 GLU 100 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 3hpyD1 GLU 100 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 3hpyD1 MET 101 H -0.00 0.10 -0.38 -0.55 8.47 7.64 3hpyD1 MET 101 HA 0.15 0.10 0.68 -0.75 4.52 4.69 3hpyD1 MET 101 HB2 0.01 -0.00 -0.08 -0.04 2.15 2.04 3hpyD1 MET 101 HB3 0.10 0.10 -0.19 -0.04 2.03 1.99 3hpyD1 MET 101 HG2 0.14 -0.02 -0.10 -0.04 2.63 2.61 3hpyD1 MET 101 HG3 0.05 0.00 -0.24 -0.04 2.56 2.33 3hpyD1 MET 101 HE3 -0.19 0.00 -0.21 -0.04 2.10 1.66 3hpyD1 LEU 102 H 0.00 0.08 0.00 -0.55 8.37 7.90 3hpyD1 LEU 102 HA -0.21 0.06 0.38 -0.75 4.35 3.82 3hpyD1 LEU 102 HB2 -1.38 -0.02 -0.01 -0.04 1.64 0.19 3hpyD1 LEU 102 HB3 -0.60 0.07 -0.12 -0.04 1.64 0.94 3hpyD1 LEU 102 HG -0.15 -0.04 -0.01 -0.04 1.64 1.40 3hpyD1 LEU 102 HD13 -0.27 0.05 -0.31 -0.04 0.93 0.35 3hpyD1 LEU 102 HD23 -0.15 0.02 0.02 -0.04 0.89 0.73 3hpyD1 GLU 103 H -0.25 0.13 0.16 -0.55 8.60 8.10 3hpyD1 GLU 103 HA -0.20 0.01 0.33 -0.75 4.29 3.67 3hpyD1 GLU 103 HB2 -0.79 0.17 -0.15 -0.04 2.09 1.28 3hpyD1 GLU 103 HB3 -0.34 -0.10 0.22 -0.04 1.99 1.72 3hpyD1 GLU 103 HG2 -0.71 -0.09 -0.19 -0.04 2.34 1.30 3hpyD1 GLU 103 HG3 -1.17 0.10 -0.09 -0.04 2.34 1.14 3hpyD1 THR 104 H -0.12 0.31 -0.35 -0.55 8.28 7.58 3hpyD1 THR 104 HA -0.08 0.14 1.04 -0.75 4.39 4.73 3hpyD1 THR 104 HB -0.05 -0.07 -0.11 -0.04 4.32 4.04 3hpyD1 THR 104 HG23 -0.20 0.07 -0.06 -0.04 1.22 0.99 3hpyD1 GLY 105 H -0.02 0.59 0.14 -0.55 8.43 8.60 3hpyD1 GLY 105 HA2 -0.00 0.04 0.60 -0.51 4.01 4.14 3hpyD1 GLY 105 HA3 0.03 -0.05 0.40 -0.51 4.01 3.88 3hpyD1 GLU 106 H 0.03 0.01 0.18 -0.55 8.60 8.27 3hpyD1 GLU 106 HA 0.01 0.33 0.34 -0.75 4.29 4.22 3hpyD1 GLU 106 HB2 0.02 0.14 0.04 -0.04 2.09 2.25 3hpyD1 GLU 106 HB3 0.02 -0.16 0.14 -0.04 1.99 1.95 3hpyD1 GLU 106 HG2 0.04 -0.13 0.11 -0.04 2.34 2.32 3hpyD1 GLU 106 HG3 0.05 0.03 -0.20 -0.04 2.34 2.17 3hpyD1 ARG 107 H 0.03 0.45 0.34 -0.55 8.46 8.72 3hpyD1 ARG 107 HA 0.11 0.22 0.97 -0.75 4.34 4.89 3hpyD1 ARG 107 HB2 0.09 -0.05 -0.08 -0.04 1.90 1.82 3hpyD1 ARG 107 HB3 0.16 -0.00 -0.16 -0.04 1.80 1.76 3hpyD1 ARG 107 HG2 0.00 0.02 0.03 -0.04 1.67 1.68 3hpyD1 ARG 107 HG3 -0.04 -0.04 -0.13 -0.04 1.67 1.41 3hpyD1 ARG 107 HD2 0.05 -0.04 -0.21 -0.04 3.22 2.98 3hpyD1 ARG 107 HD3 0.00 0.06 -0.25 -0.04 3.22 3.00 3hpyD1 VAL 108 H 0.11 0.66 0.41 -0.55 8.24 8.87 3hpyD1 VAL 108 HA 0.07 0.26 1.05 -0.75 4.13 4.76 3hpyD1 VAL 108 HB 0.13 -0.05 0.21 -0.04 2.12 2.38 3hpyD1 VAL 108 HG13 0.14 0.01 -0.15 -0.04 0.97 0.92 3hpyD1 VAL 108 HG23 0.05 0.00 -0.05 -0.04 0.95 0.91 3hpyD1 ARG 109 H 0.07 0.68 0.40 -0.55 8.46 9.05 3hpyD1 ARG 109 HA 0.01 0.40 1.20 -0.75 4.34 5.19 3hpyD1 ARG 109 HB2 -0.08 -0.07 -0.08 -0.04 1.90 1.63 3hpyD1 ARG 109 HB3 -0.01 -0.06 0.05 -0.04 1.80 1.74 3hpyD1 ARG 109 HG2 -0.04 0.01 -0.14 -0.04 1.67 1.46 3hpyD1 ARG 109 HG3 -0.12 0.11 -0.02 -0.04 1.67 1.60 3hpyD1 ARG 109 HD2 -0.07 -0.04 -0.12 -0.04 3.22 2.96 3hpyD1 ARG 109 HD3 -0.06 0.02 -0.11 -0.04 3.22 3.02 3hpyD1 PHE 110 H -0.28 0.58 0.39 -0.55 8.34 8.48 3hpyD1 PHE 110 HA 0.02 0.12 0.59 -0.75 4.62 4.60 3hpyD1 PHE 110 HB2 0.01 0.04 0.06 -0.04 3.15 3.23 3hpyD1 PHE 110 HB3 0.01 0.07 -0.13 -0.04 3.06 2.97 3hpyD1 PHE 110 HD2 0.00 0.03 -0.41 -0.04 7.28 6.86 3hpyD1 PHE 110 HE2 -0.09 -0.02 -0.21 -0.04 7.38 7.02 3hpyD1 PHE 110 HZ -0.21 -0.01 -0.16 -0.04 7.32 6.90 3hpyD1 GLU 111 H 0.19 0.22 0.18 -0.55 8.60 8.65 3hpyD1 GLU 111 HA 0.03 0.24 1.05 -0.75 4.29 4.85 3hpyD1 GLU 111 HB2 0.05 -0.03 -0.04 -0.04 2.09 2.03 3hpyD1 GLU 111 HB3 0.08 -0.01 0.06 -0.04 1.99 2.08 3hpyD1 GLU 111 HG2 0.06 0.20 -0.14 -0.04 2.34 2.43 3hpyD1 GLU 111 HG3 0.05 -0.00 -0.23 -0.04 2.34 2.11 3hpyD1 LEU 112 H 0.11 0.50 0.26 -0.55 8.37 8.69 3hpyD1 LEU 112 HA 0.16 0.22 0.67 -0.75 4.35 4.64 3hpyD1 LEU 112 HB2 0.20 -0.12 0.16 -0.04 1.64 1.84 3hpyD1 LEU 112 HB3 0.09 -0.05 0.13 -0.04 1.64 1.77 3hpyD1 LEU 112 HG 0.16 0.06 -0.07 -0.04 1.64 1.74 3hpyD1 LEU 112 HD13 0.36 -0.01 -0.08 -0.04 0.93 1.16 3hpyD1 LEU 112 HD23 0.16 0.01 -0.02 -0.04 0.89 1.00 3hpyD1 PRO 113 HA 0.05 0.11 0.45 -0.51 4.44 4.54 3hpyD1 PRO 113 HB2 0.02 0.16 0.11 -0.04 2.28 2.53 3hpyD1 PRO 113 HB3 0.03 0.00 0.13 -0.04 2.02 2.14 3hpyD1 PRO 113 HG2 0.05 -0.02 -0.04 -0.04 2.03 1.97 3hpyD1 PRO 113 HG3 0.06 0.10 0.04 -0.04 2.03 2.19 3hpyD1 PRO 113 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 3hpyD1 PRO 113 HD3 0.09 0.21 0.19 -0.04 3.65 4.09 3hpyD1 SER 114 H 0.08 -0.02 -0.35 -0.55 8.46 7.62 3hpyD1 SER 114 HA 0.08 0.32 0.64 -0.75 4.49 4.78 3hpyD1 SER 114 HB2 0.42 -0.00 0.02 -0.04 3.95 4.34 3hpyD1 SER 114 HB3 0.13 0.08 -0.08 -0.04 3.93 4.01 3hpyD1 GLY 115 H 0.05 0.49 -0.39 -0.55 8.43 8.03 3hpyD1 GLY 115 HA2 -0.01 0.10 0.26 -0.51 4.01 3.86 3hpyD1 GLY 115 HA3 -0.09 0.06 0.64 -0.51 4.01 4.10 3hpyD1 HIS 116 H 0.16 -0.03 -0.11 -0.55 8.41 7.88 3hpyD1 HIS 116 HA 0.08 0.27 0.86 -0.75 4.63 5.08 3hpyD1 HIS 116 HB2 0.21 -0.08 -0.05 -0.04 3.26 3.29 3hpyD1 HIS 116 HB3 0.12 0.08 -0.08 -0.04 3.20 3.28 3hpyD1 HIS 116 HD2 0.05 0.08 -0.29 -0.04 6.97 6.77 3hpyD1 HIS 116 HE1 0.20 0.03 -0.61 -0.04 7.75 7.32 3hpyD1 LEU 117 H 0.16 0.27 0.18 -0.55 8.37 8.43 3hpyD1 LEU 117 HA -0.00 0.19 0.83 -0.75 4.35 4.61 3hpyD1 LEU 117 HB2 0.18 0.09 0.33 -0.04 1.64 2.19 3hpyD1 LEU 117 HB3 0.04 -0.03 0.03 -0.04 1.64 1.65 3hpyD1 LEU 117 HG 0.08 0.06 0.10 -0.04 1.64 1.85 3hpyD1 LEU 117 HD13 0.09 0.02 0.00 -0.04 0.93 1.00 3hpyD1 LEU 117 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 3hpyD1 ILE 118 H -0.37 0.64 0.42 -0.55 8.25 8.39 3hpyD1 ILE 118 HA 0.08 0.28 1.09 -0.75 4.18 4.88 3hpyD1 ILE 118 HB -1.18 -0.01 0.04 -0.04 1.89 0.70 3hpyD1 ILE 118 HG12 0.07 -0.02 -0.28 -0.04 1.49 1.22 3hpyD1 ILE 118 HG13 0.30 -0.03 -0.10 -0.04 1.21 1.34 3hpyD1 ILE 118 HG23 0.23 0.02 -0.05 -0.04 0.93 1.09 3hpyD1 ILE 118 HD13 0.39 0.02 -0.08 -0.04 0.88 1.17 3hpyD1 GLU 119 H 0.11 0.53 0.45 -0.55 8.60 9.15 3hpyD1 GLU 119 HA 0.02 0.41 1.05 -0.75 4.29 5.02 3hpyD1 GLU 119 HB2 0.07 -0.02 -0.30 -0.04 2.09 1.80 3hpyD1 GLU 119 HB3 0.15 -0.11 -0.14 -0.04 1.99 1.85 3hpyD1 GLU 119 HG2 0.05 -0.05 -0.18 -0.04 2.34 2.12 3hpyD1 GLU 119 HG3 -0.09 0.05 -0.21 -0.04 2.34 2.05 3hpyD1 LEU 120 H 0.15 0.35 0.31 -0.55 8.37 8.63 3hpyD1 LEU 120 HA 0.13 0.30 1.00 -0.75 4.35 5.02 3hpyD1 LEU 120 HB2 0.19 0.05 0.13 -0.04 1.64 1.97 3hpyD1 LEU 120 HB3 0.10 -0.05 0.01 -0.04 1.64 1.65 3hpyD1 LEU 120 HG 0.11 0.01 -0.03 -0.04 1.64 1.68 3hpyD1 LEU 120 HD13 0.30 0.03 -0.16 -0.04 0.93 1.07 3hpyD1 LEU 120 HD23 0.11 0.00 -0.12 -0.04 0.89 0.84 3hpyD1 TYR 121 H -0.19 0.63 0.40 -0.55 8.29 8.57 3hpyD1 TYR 121 HA 0.03 0.17 0.85 -0.75 4.56 4.86 3hpyD1 TYR 121 HB2 0.02 0.01 0.08 -0.04 3.06 3.12 3hpyD1 TYR 121 HB3 0.02 -0.00 -0.18 -0.04 2.98 2.77 3hpyD1 TYR 121 HD2 -0.08 -0.08 -0.36 -0.04 7.15 6.59 3hpyD1 TYR 121 HE2 -0.32 -0.05 -0.33 -0.04 6.85 6.12 3hpyD1 ALA 122 H 0.17 0.10 0.21 -0.55 8.40 8.33 3hpyD1 ALA 122 HA -0.06 0.31 0.97 -0.75 4.34 4.82 3hpyD1 ALA 122 HB3 0.02 -0.02 -0.23 -0.04 1.41 1.14 3hpyD1 GLU 123 H 0.22 0.02 0.17 -0.55 8.60 8.47 3hpyD1 GLU 123 HA 0.10 0.27 0.98 -0.75 4.29 4.89 3hpyD1 GLU 123 HB2 0.07 -0.13 0.18 -0.04 2.09 2.17 3hpyD1 GLU 123 HB3 0.05 0.06 -0.01 -0.04 1.99 2.05 3hpyD1 GLU 123 HG2 0.05 0.10 -0.24 -0.04 2.34 2.21 3hpyD1 GLU 123 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 3hpyD1 LYS 124 H 0.09 0.30 0.08 -0.55 8.42 8.34 3hpyD1 LYS 124 HA 0.01 0.15 0.68 -0.75 4.32 4.41 3hpyD1 LYS 124 HB2 0.22 0.02 -0.32 -0.04 1.87 1.75 3hpyD1 LYS 124 HB3 0.19 0.00 -0.01 -0.04 1.79 1.93 3hpyD1 LYS 124 HG2 0.09 -0.03 -0.01 -0.04 1.46 1.47 3hpyD1 LYS 124 HG3 -0.04 0.08 0.12 -0.04 1.46 1.59 3hpyD1 LYS 124 HD2 0.07 -0.04 -0.09 -0.04 1.69 1.58 3hpyD1 LYS 124 HD3 0.15 0.02 -0.00 -0.04 1.68 1.81 3hpyD1 LYS 124 HE2 0.12 -0.07 -0.08 -0.04 2.99 2.93 3hpyD1 LYS 124 HE3 -0.15 -0.05 -0.11 -0.04 2.99 2.64 3hpyD1 THR 125 H -0.03 0.53 0.25 -0.55 8.28 8.48 3hpyD1 THR 125 HA 0.02 -0.02 0.38 -0.75 4.39 4.02 3hpyD1 THR 125 HB -0.04 -0.01 0.11 -0.04 4.32 4.35 3hpyD1 THR 125 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 3hpyD1 CYS 126 H 0.04 0.11 0.20 -0.55 8.50 8.30 3hpyD1 CYS 126 HA 0.06 0.12 0.76 -0.75 4.58 4.77 3hpyD1 CYS 126 HB2 0.04 0.02 0.08 -0.04 2.97 3.07 3hpyD1 CYS 126 HB3 0.03 -0.05 0.21 -0.04 2.97 3.13 3hpyD1 VAL 127 H 0.07 0.41 0.24 -0.55 8.24 8.42 3hpyD1 VAL 127 HA 0.05 0.07 0.77 -0.75 4.13 4.27 3hpyD1 VAL 127 HB 0.10 -0.11 -0.03 -0.04 2.12 2.04 3hpyD1 VAL 127 HG13 0.04 0.10 -0.21 -0.04 0.97 0.87 3hpyD1 VAL 127 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 3hpyD1 GLY 128 H 0.05 0.54 0.21 -0.55 8.43 8.68 3hpyD1 GLY 128 HA2 0.04 -0.03 0.35 -0.51 4.01 3.87 3hpyD1 GLY 128 HA3 0.05 0.10 0.77 -0.51 4.01 4.42 3hpyD1 ASN 129 H 0.07 0.08 0.14 -0.55 8.53 8.27 3hpyD1 ASN 129 HA 0.13 0.47 0.95 -0.75 4.76 5.55 3hpyD1 ASN 129 HB2 0.23 0.00 0.27 -0.04 2.88 3.34 3hpyD1 ASN 129 HB3 0.04 0.25 0.02 -0.04 2.79 3.05 3hpyD1 ASN 129 HD21 0.11 -0.00 -0.02 -0.04 7.03 7.08 3hpyD1 ASN 129 HD22 0.08 0.08 0.05 -0.04 7.74 7.90 3hpyD1 GLY 130 H 0.09 0.15 -0.20 -0.55 8.43 7.91 3hpyD1 GLY 130 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 3hpyD1 GLY 130 HA3 0.10 0.09 0.41 -0.51 4.01 4.11 3hpyD1 ILE 131 H 0.13 0.07 -0.72 -0.55 8.25 7.18 3hpyD1 ILE 131 HA 0.06 0.06 0.66 -0.75 4.18 4.21 3hpyD1 ILE 131 HB 0.12 0.03 -0.03 -0.04 1.89 1.97 3hpyD1 ILE 131 HG12 0.11 -0.09 -0.15 -0.04 1.49 1.32 3hpyD1 ILE 131 HG13 0.22 0.19 -0.13 -0.04 1.21 1.46 3hpyD1 ILE 131 HG23 0.05 0.09 0.00 -0.04 0.93 1.03 3hpyD1 ILE 131 HD13 0.32 0.01 -0.16 -0.04 0.88 1.02 3hpyD1 SER 132 H 0.02 0.06 0.13 -0.55 8.46 8.13 3hpyD1 SER 132 HA 0.02 0.06 0.34 -0.75 4.49 4.16 3hpyD1 SER 132 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 3hpyD1 SER 132 HB3 0.01 0.08 0.03 -0.04 3.93 4.00 3hpyD1 GLU 133 H 0.02 0.10 0.15 -0.55 8.60 8.33 3hpyD1 GLU 133 HA 0.03 0.22 0.68 -0.75 4.29 4.46 3hpyD1 GLU 133 HB2 0.02 -0.02 -0.00 -0.04 2.09 2.04 3hpyD1 GLU 133 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 3hpyD1 GLU 133 HG2 0.03 0.10 -0.05 -0.04 2.34 2.38 3hpyD1 GLU 133 HG3 0.02 -0.07 0.09 -0.04 2.34 2.34 3hpyD1 VAL 134 H 0.01 0.07 -0.16 -0.55 8.24 7.61 3hpyD1 VAL 134 HA 0.01 0.17 0.88 -0.75 4.13 4.44 3hpyD1 VAL 134 HB 0.01 -0.02 0.07 -0.04 2.12 2.13 3hpyD1 VAL 134 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 3hpyD1 VAL 134 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 3hpyD1 ASN 135 H 0.01 0.14 0.06 -0.55 8.53 8.19 3hpyD1 ASN 135 HA 0.00 0.04 0.29 -0.75 4.76 4.33 3hpyD1 ASN 135 HB2 -0.01 0.12 0.07 -0.04 2.88 3.02 3hpyD1 ASN 135 HB3 -0.01 -0.00 0.15 -0.04 2.79 2.89 3hpyD1 ASN 135 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3hpyD1 ASN 135 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.62 3hpyD1 PRO 136 HA 0.00 -0.05 0.38 -0.51 4.44 4.27 3hpyD1 PRO 136 HB2 0.04 0.13 -0.09 -0.04 2.28 2.32 3hpyD1 PRO 136 HB3 0.03 0.42 -0.08 -0.04 2.02 2.36 3hpyD1 PRO 136 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 3hpyD1 PRO 136 HG3 0.03 0.05 -0.08 -0.04 2.03 1.99 3hpyD1 PRO 136 HD2 0.01 -0.01 0.04 -0.04 3.68 3.68 3hpyD1 PRO 136 HD3 0.02 0.04 -0.49 -0.04 3.65 3.17 3hpyD1 ALA 137 H -0.02 0.01 0.15 -0.55 8.40 7.99 3hpyD1 ALA 137 HA -0.09 0.13 0.59 -0.75 4.34 4.21 3hpyD1 ALA 137 HB3 -0.19 -0.00 0.15 -0.04 1.41 1.33 3hpyD1 PRO 138 HA 0.13 0.12 0.50 -0.51 4.44 4.67 3hpyD1 PRO 138 HB2 0.32 0.01 0.02 -0.04 2.28 2.60 3hpyD1 PRO 138 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 3hpyD1 PRO 138 HG2 -0.82 0.03 0.08 -0.04 2.03 1.29 3hpyD1 PRO 138 HG3 -0.14 0.01 0.07 -0.04 2.03 1.94 3hpyD1 PRO 138 HD2 -0.31 0.08 0.27 -0.04 3.68 3.67 3hpyD1 PRO 138 HD3 -0.11 0.15 0.17 -0.04 3.65 3.82 3hpyD1 TRP 139 H -0.39 0.22 -0.11 -0.55 7.97 7.14 3hpyD1 TRP 139 HA 0.15 0.12 0.32 -0.75 4.62 4.47 3hpyD1 TRP 139 HB2 -0.33 -0.05 0.13 -0.04 3.23 2.94 3hpyD1 TRP 139 HB3 0.18 0.21 0.07 -0.04 3.23 3.64 3hpyD1 TRP 139 HD1 0.09 0.06 -0.30 -0.04 7.22 7.03 3hpyD1 TRP 139 HE1 0.03 -0.02 -0.06 -0.04 10.20 10.10 3hpyD1 TRP 139 HE3 -0.18 0.33 -0.28 -0.04 7.59 7.42 3hpyD1 TRP 139 HZ2 -0.01 -0.02 -0.05 -0.04 7.44 7.31 3hpyD1 TRP 139 HZ3 -0.08 -0.04 -0.21 -0.04 7.13 6.75 3hpyD1 TRP 139 HH2 -0.04 -0.02 -0.07 -0.04 7.19 7.02 3hpyD1 ASN 140 H -0.03 0.14 0.11 -0.55 8.53 8.20 3hpyD1 ASN 140 HA -0.03 0.23 0.81 -0.75 4.76 5.03 3hpyD1 ASN 140 HB2 -0.00 -0.14 0.22 -0.04 2.88 2.91 3hpyD1 ASN 140 HB3 -0.00 0.10 -0.05 -0.04 2.79 2.80 3hpyD1 ASN 140 HD21 0.13 0.24 -0.00 -0.04 7.03 7.36 3hpyD1 ASN 140 HD22 0.07 0.03 -0.15 -0.04 7.74 7.65 3hpyD1 ALA 141 H 0.02 0.19 0.15 -0.55 8.40 8.21 3hpyD1 ALA 141 HA 0.07 0.12 0.40 -0.75 4.34 4.18 3hpyD1 ALA 141 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 3hpyD1 GLN 142 H -0.13 0.04 -0.25 -0.55 8.47 7.58 3hpyD1 GLN 142 HA -0.12 0.10 0.34 -0.75 4.36 3.92 3hpyD1 GLN 142 HB2 -0.47 -0.02 -0.03 -0.04 2.15 1.59 3hpyD1 GLN 142 HB3 -0.11 0.10 0.03 -0.04 2.02 1.99 3hpyD1 GLN 142 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 3hpyD1 GLN 142 HG3 -0.04 -0.15 0.04 -0.04 2.39 2.20 3hpyD1 GLN 142 HE21 0.19 0.12 -0.09 -0.04 6.97 7.14 3hpyD1 GLN 142 HE22 0.10 -0.04 -0.03 -0.04 7.69 7.68 3hpyD1 ARG 143 H -0.61 0.22 -0.34 -0.55 8.46 7.18 3hpyD1 ARG 143 HA -0.88 0.24 0.54 -0.75 4.34 3.49 3hpyD1 ARG 143 HB2 -0.37 0.06 0.16 -0.04 1.90 1.71 3hpyD1 ARG 143 HB3 -1.56 -0.11 0.10 -0.04 1.80 0.18 3hpyD1 ARG 143 HG2 -0.45 0.09 0.01 -0.04 1.67 1.28 3hpyD1 ARG 143 HG3 -0.61 0.07 -0.39 -0.04 1.67 0.71 3hpyD1 ARG 143 HD2 -0.43 0.01 -0.00 -0.04 3.22 2.75 3hpyD1 ARG 143 HD3 -0.60 -0.03 -0.02 -0.04 3.22 2.53 3hpyD1 GLU 144 H -0.23 0.38 -0.50 -0.55 8.60 7.70 3hpyD1 GLU 144 HA -0.20 0.25 0.86 -0.75 4.29 4.45 3hpyD1 GLU 144 HB2 -0.13 0.02 0.07 -0.04 2.09 2.01 3hpyD1 GLU 144 HB3 -0.12 -0.07 0.15 -0.04 1.99 1.91 3hpyD1 GLU 144 HG2 -0.25 0.03 -0.02 -0.04 2.34 2.05 3hpyD1 GLU 144 HG3 -0.43 -0.03 -0.34 -0.04 2.34 1.50 3hpyD1 HIS 145 H -0.09 0.43 -0.32 -0.55 8.41 7.89 3hpyD1 HIS 145 HA -0.09 0.01 0.77 -0.75 4.63 4.56 3hpyD1 HIS 145 HB2 -0.09 -0.12 0.07 -0.04 3.26 3.09 3hpyD1 HIS 145 HB3 -0.09 0.13 0.23 -0.04 3.20 3.42 3hpyD1 HIS 145 HD2 -0.06 0.05 -0.02 -0.04 6.97 6.89 3hpyD1 HIS 145 HE1 -0.04 -0.09 0.01 -0.04 7.75 7.59 3hpyD1 GLY 146 H -0.33 0.08 0.10 -0.55 8.43 7.73 3hpyD1 GLY 146 HA2 -0.26 -0.02 0.29 -0.51 4.01 3.51 3hpyD1 GLY 146 HA3 -0.31 0.07 0.20 -0.51 4.01 3.46 3hpyD1 ILE 147 H -0.19 0.52 0.03 -0.55 8.25 8.07 3hpyD1 ILE 147 HA -0.09 -0.08 0.26 -0.75 4.18 3.53 3hpyD1 ILE 147 HB -0.12 0.20 0.18 -0.04 1.89 2.10 3hpyD1 ILE 147 HG12 -0.07 -0.09 0.07 -0.04 1.49 1.36 3hpyD1 ILE 147 HG13 -0.15 0.25 0.13 -0.04 1.21 1.41 3hpyD1 ILE 147 HG23 -0.00 -0.05 -0.11 -0.04 0.93 0.72 3hpyD1 ILE 147 HD13 -0.02 -0.06 -0.08 -0.04 0.88 0.68 3hpyD1 ALA 148 H -0.07 0.28 -0.15 -0.55 8.40 7.91 3hpyD1 ALA 148 HA 0.12 0.16 0.40 -0.75 4.34 4.26 3hpyD1 ALA 148 HB3 0.01 0.08 -0.03 -0.04 1.41 1.42 3hpyD1 PRO 149 HA 0.14 0.08 0.41 -0.51 4.44 4.56 3hpyD1 PRO 149 HB2 0.23 -0.09 -0.05 -0.04 2.28 2.33 3hpyD1 PRO 149 HB3 0.12 0.01 -0.05 -0.04 2.02 2.06 3hpyD1 PRO 149 HG2 0.05 -0.09 -0.13 -0.04 2.03 1.82 3hpyD1 PRO 149 HG3 -0.31 -0.03 -0.09 -0.04 2.03 1.55 3hpyD1 PRO 149 HD2 -0.01 0.18 -0.01 -0.04 3.68 3.80 3hpyD1 PRO 149 HD3 -0.09 0.20 0.06 -0.04 3.65 3.78 3hpyD1 ILE 150 H 0.09 0.80 0.38 -0.55 8.25 8.96 3hpyD1 ILE 150 HA -0.37 0.06 0.62 -0.75 4.18 3.74 3hpyD1 ILE 150 HB 0.02 0.00 0.03 -0.04 1.89 1.90 3hpyD1 ILE 150 HG12 -0.00 0.03 0.02 -0.04 1.49 1.49 3hpyD1 ILE 150 HG13 0.11 0.04 0.08 -0.04 1.21 1.39 3hpyD1 ILE 150 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.61 3hpyD1 ILE 150 HD13 0.08 -0.02 -0.18 -0.04 0.88 0.72 3hpyD1 GLN 151 H 0.07 0.20 0.20 -0.55 8.47 8.39 3hpyD1 GLN 151 HA 0.00 0.08 0.51 -0.75 4.36 4.19 3hpyD1 GLN 151 HB2 -0.01 0.09 0.03 -0.04 2.15 2.22 3hpyD1 GLN 151 HB3 -0.04 0.13 -0.14 -0.04 2.02 1.93 3hpyD1 GLN 151 HG2 0.02 -0.06 -0.15 -0.04 2.40 2.17 3hpyD1 GLN 151 HG3 0.03 -0.11 -0.35 -0.04 2.39 1.92 3hpyD1 GLN 151 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 3hpyD1 GLN 151 HE22 0.05 -0.09 -0.08 -0.04 7.69 7.53 3hpyD1 LEU 152 H -0.01 0.22 0.12 -0.55 8.37 8.15 3hpyD1 LEU 152 HA -0.46 0.13 0.70 -0.75 4.35 3.96 3hpyD1 LEU 152 HB2 -0.09 -0.05 0.04 -0.04 1.64 1.50 3hpyD1 LEU 152 HB3 -0.07 0.06 0.15 -0.04 1.64 1.74 3hpyD1 LEU 152 HG -0.09 0.01 -0.25 -0.04 1.64 1.27 3hpyD1 LEU 152 HD13 -0.39 0.05 0.01 -0.04 0.93 0.56 3hpyD1 LEU 152 HD23 -0.11 0.06 -0.17 -0.04 0.89 0.62 3hpyD1 ASP 153 H -0.25 0.43 0.30 -0.55 8.40 8.34 3hpyD1 ASP 153 HA -0.02 0.10 0.53 -0.75 4.63 4.49 3hpyD1 ASP 153 HB2 0.01 -0.10 -0.10 -0.04 2.71 2.48 3hpyD1 ASP 153 HB3 -0.29 -0.04 -0.18 -0.04 2.70 2.15 3hpyD1 HIS 154 H -0.41 0.31 0.18 -0.55 8.41 7.94 3hpyD1 HIS 154 HA -0.06 0.24 0.38 -0.75 4.63 4.43 3hpyD1 HIS 154 HB2 -0.37 -0.14 -0.27 -0.04 3.26 2.45 3hpyD1 HIS 154 HB3 -0.39 0.33 -0.19 -0.04 3.20 2.90 3hpyD1 HIS 154 HD2 -0.29 -0.01 -0.52 -0.04 6.97 6.11 3hpyD1 HIS 154 HE1 -1.48 0.01 -0.26 -0.04 7.75 5.98 3hpyD1 CYS 155 H -0.33 0.33 0.22 -0.55 8.50 8.18 3hpyD1 CYS 155 HA -0.50 0.15 0.77 -0.75 4.58 4.24 3hpyD1 CYS 155 HB2 -0.52 0.10 0.16 -0.04 2.97 2.67 3hpyD1 CYS 155 HB3 -0.67 0.01 -0.05 -0.04 2.97 2.21 3hpyD1 LEU 156 H -0.62 0.62 0.28 -0.55 8.37 8.10 3hpyD1 LEU 156 HA -0.48 0.23 0.99 -0.75 4.35 4.34 3hpyD1 LEU 156 HB2 -0.37 -0.00 -0.12 -0.04 1.64 1.10 3hpyD1 LEU 156 HB3 -0.19 -0.10 0.07 -0.04 1.64 1.37 3hpyD1 LEU 156 HG -0.25 -0.01 -0.16 -0.04 1.64 1.19 3hpyD1 LEU 156 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.68 3hpyD1 LEU 156 HD23 -0.26 0.03 -0.34 -0.04 0.89 0.28 3hpyD1 LEU 157 H -0.69 0.73 0.34 -0.55 8.37 8.20 3hpyD1 LEU 157 HA -0.20 0.10 1.05 -0.75 4.35 4.54 3hpyD1 LEU 157 HB2 -1.19 0.03 0.11 -0.04 1.64 0.55 3hpyD1 LEU 157 HB3 -1.01 0.04 -0.09 -0.04 1.64 0.54 3hpyD1 LEU 157 HG -0.77 0.06 -0.11 -0.04 1.64 0.77 3hpyD1 LEU 157 HD13 -0.39 -0.03 -0.23 -0.04 0.93 0.24 3hpyD1 LEU 157 HD23 -0.50 -0.01 -0.11 -0.04 0.89 0.23 3hpyD1 TYR 158 H 0.26 0.82 0.25 -0.55 8.29 9.06 3hpyD1 TYR 158 HA 0.05 0.20 0.94 -0.75 4.56 4.99 3hpyD1 TYR 158 HB2 -0.09 -0.04 -0.09 -0.04 3.06 2.80 3hpyD1 TYR 158 HB3 -0.21 0.03 -0.11 -0.04 2.98 2.65 3hpyD1 TYR 158 HD2 -0.51 -0.09 -0.41 -0.04 7.15 6.10 3hpyD1 TYR 158 HE2 -0.13 -0.03 -0.14 -0.04 6.85 6.51 3hpyD1 GLY 159 H 0.19 0.55 0.30 -0.55 8.43 8.92 3hpyD1 GLY 159 HA2 0.26 0.38 0.63 -0.51 4.01 4.77 3hpyD1 GLY 159 HA3 0.33 -0.07 0.41 -0.51 4.01 4.17 3hpyD1 PRO 160 HA 0.05 -0.04 0.81 -0.51 4.44 4.75 3hpyD1 PRO 160 HB2 0.03 -0.11 0.09 -0.04 2.28 2.24 3hpyD1 PRO 160 HB3 0.04 0.26 0.10 -0.04 2.02 2.38 3hpyD1 PRO 160 HG2 0.04 0.07 -0.03 -0.04 2.03 2.07 3hpyD1 PRO 160 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 3hpyD1 PRO 160 HD2 0.08 -0.10 0.43 -0.04 3.68 4.05 3hpyD1 PRO 160 HD3 0.10 0.35 0.19 -0.04 3.65 4.25 3hpyD1 ASN 161 H 0.02 0.14 0.16 -0.55 8.53 8.30 3hpyD1 ASN 161 HA 0.01 -0.01 0.37 -0.75 4.76 4.37 3hpyD1 ASN 161 HB2 0.02 0.39 -0.17 -0.04 2.88 3.09 3hpyD1 ASN 161 HB3 0.01 -0.11 0.18 -0.04 2.79 2.84 3hpyD1 ASN 161 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 3hpyD1 ASN 161 HD22 0.03 0.39 -0.11 -0.04 7.74 8.01 3hpyD1 ILE 162 H 0.00 0.13 -0.08 -0.55 8.25 7.75 3hpyD1 ILE 162 HA -0.10 0.16 0.34 -0.75 4.18 3.83 3hpyD1 ILE 162 HB -0.00 0.05 -0.02 -0.04 1.89 1.88 3hpyD1 ILE 162 HG12 0.02 -0.08 -0.12 -0.04 1.49 1.27 3hpyD1 ILE 162 HG13 0.00 0.05 -0.29 -0.04 1.21 0.93 3hpyD1 ILE 162 HG23 -0.03 0.01 -0.26 -0.04 0.93 0.60 3hpyD1 ILE 162 HD13 0.07 0.06 -0.38 -0.04 0.88 0.58 3hpyD1 ALA 163 H -0.00 0.09 -0.07 -0.55 8.40 7.87 3hpyD1 ALA 163 HA 0.01 0.10 0.37 -0.75 4.34 4.06 3hpyD1 ALA 163 HB3 0.02 0.03 0.07 -0.04 1.41 1.48 3hpyD1 GLU 164 H 0.00 0.05 -0.38 -0.55 8.60 7.73 3hpyD1 GLU 164 HA 0.04 0.10 0.41 -0.75 4.29 4.09 3hpyD1 GLU 164 HB2 0.01 0.12 0.09 -0.04 2.09 2.28 3hpyD1 GLU 164 HB3 0.05 0.06 -0.00 -0.04 1.99 2.05 3hpyD1 GLU 164 HG2 0.04 0.05 0.03 -0.04 2.34 2.41 3hpyD1 GLU 164 HG3 0.02 -0.11 0.02 -0.04 2.34 2.23 3hpyD1 VAL 165 H -0.07 0.28 -0.34 -0.55 8.24 7.56 3hpyD1 VAL 165 HA -0.05 0.04 0.44 -0.75 4.13 3.82 3hpyD1 VAL 165 HB -0.39 0.12 0.12 -0.04 2.12 1.93 3hpyD1 VAL 165 HG13 -1.10 -0.01 -0.15 -0.04 0.97 -0.33 3hpyD1 VAL 165 HG23 -0.17 0.09 0.06 -0.04 0.95 0.89 3hpyD1 GLN 166 H -0.07 0.54 -0.18 -0.55 8.47 8.21 3hpyD1 GLN 166 HA -0.01 0.00 0.29 -0.75 4.36 3.90 3hpyD1 GLN 166 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.12 3hpyD1 GLN 166 HB3 0.01 0.14 0.10 -0.04 2.02 2.23 3hpyD1 GLN 166 HG2 0.06 0.01 -0.24 -0.04 2.40 2.19 3hpyD1 GLN 166 HG3 0.05 -0.03 -0.07 -0.04 2.39 2.30 3hpyD1 GLN 166 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.94 3hpyD1 GLN 166 HE22 0.08 0.02 -0.08 -0.04 7.69 7.67 3hpyD1 LYS 167 H 0.02 0.40 -0.27 -0.55 8.42 8.02 3hpyD1 LYS 167 HA 0.03 0.02 0.36 -0.75 4.32 3.97 3hpyD1 LYS 167 HB2 0.08 0.17 0.12 -0.04 1.87 2.20 3hpyD1 LYS 167 HB3 0.11 -0.00 0.01 -0.04 1.79 1.87 3hpyD1 LYS 167 HG2 0.06 -0.05 0.03 -0.04 1.46 1.45 3hpyD1 LYS 167 HG3 0.05 0.31 0.11 -0.04 1.46 1.88 3hpyD1 LYS 167 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 3hpyD1 LYS 167 HD3 0.09 0.02 -0.00 -0.04 1.68 1.75 3hpyD1 LYS 167 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3hpyD1 LYS 167 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 3hpyD1 ILE 168 H -0.05 0.40 -0.28 -0.55 8.25 7.78 3hpyD1 ILE 168 HA -0.57 0.07 0.41 -0.75 4.18 3.34 3hpyD1 ILE 168 HB -0.13 0.10 0.15 -0.04 1.89 1.97 3hpyD1 ILE 168 HG12 -0.26 0.01 -0.00 -0.04 1.49 1.20 3hpyD1 ILE 168 HG13 -0.00 0.18 0.09 -0.04 1.21 1.44 3hpyD1 ILE 168 HG23 -0.41 -0.01 -0.16 -0.04 0.93 0.31 3hpyD1 ILE 168 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.85 3hpyD1 PHE 169 H 0.09 0.49 -0.10 -0.55 8.34 8.27 3hpyD1 PHE 169 HA -0.24 0.01 0.42 -0.75 4.62 4.05 3hpyD1 PHE 169 HB2 -0.19 0.07 0.04 -0.04 3.15 3.03 3hpyD1 PHE 169 HB3 -0.40 -0.03 -0.14 -0.04 3.06 2.45 3hpyD1 PHE 169 HD2 -1.28 0.17 -0.07 -0.04 7.28 6.06 3hpyD1 PHE 169 HE2 -0.30 -0.02 -0.10 -0.04 7.38 6.92 3hpyD1 PHE 169 HZ 0.23 -0.00 -0.10 -0.04 7.32 7.41 3hpyD1 THR 170 H 0.07 0.61 -0.16 -0.55 8.28 8.25 3hpyD1 THR 170 HA 0.18 0.25 0.67 -0.75 4.39 4.74 3hpyD1 THR 170 HB 0.12 0.04 0.03 -0.04 4.32 4.46 3hpyD1 THR 170 HG23 0.14 -0.00 -0.19 -0.04 1.22 1.13 3hpyD1 GLU 171 H -0.04 0.61 0.04 -0.55 8.60 8.66 3hpyD1 GLU 171 HA 0.01 0.15 0.70 -0.75 4.29 4.39 3hpyD1 GLU 171 HB2 -0.08 0.13 0.10 -0.04 2.09 2.20 3hpyD1 GLU 171 HB3 0.02 -0.04 0.10 -0.04 1.99 2.02 3hpyD1 GLU 171 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 3hpyD1 GLU 171 HG3 0.03 -0.05 0.06 -0.04 2.34 2.34 3hpyD1 VAL 172 H -0.16 0.23 -0.21 -0.55 8.24 7.55 3hpyD1 VAL 172 HA -0.12 0.23 1.07 -0.75 4.13 4.56 3hpyD1 VAL 172 HB -0.38 0.17 0.14 -0.04 2.12 2.00 3hpyD1 VAL 172 HG13 -0.23 -0.03 -0.21 -0.04 0.97 0.46 3hpyD1 VAL 172 HG23 -0.65 -0.01 -0.10 -0.04 0.95 0.15 3hpyD1 LEU 173 H -0.15 0.33 0.14 -0.55 8.37 8.15 3hpyD1 LEU 173 HA -0.03 0.11 0.63 -0.75 4.35 4.31 3hpyD1 LEU 173 HB2 -0.16 0.04 0.13 -0.04 1.64 1.61 3hpyD1 LEU 173 HB3 0.11 -0.05 0.12 -0.04 1.64 1.78 3hpyD1 LEU 173 HG -0.37 0.05 -0.10 -0.04 1.64 1.17 3hpyD1 LEU 173 HD13 -0.82 -0.02 -0.12 -0.04 0.93 -0.08 3hpyD1 LEU 173 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.57 3hpyD1 GLY 174 H 0.07 0.09 -0.49 -0.55 8.43 7.56 3hpyD1 GLY 174 HA2 0.08 0.08 0.25 -0.51 4.01 3.91 3hpyD1 GLY 174 HA3 0.05 -0.02 0.43 -0.51 4.01 3.96 3hpyD1 PHE 175 H 0.42 0.52 0.05 -0.55 8.34 8.78 3hpyD1 PHE 175 HA 0.08 0.27 0.75 -0.75 4.62 4.97 3hpyD1 PHE 175 HB2 0.16 -0.05 -0.36 -0.04 3.15 2.85 3hpyD1 PHE 175 HB3 0.03 -0.12 -0.16 -0.04 3.06 2.78 3hpyD1 PHE 175 HD2 -0.02 -0.03 -0.47 -0.04 7.28 6.72 3hpyD1 PHE 175 HE2 -0.17 -0.02 -0.14 -0.04 7.38 7.01 3hpyD1 PHE 175 HZ -1.15 -0.03 -0.16 -0.04 7.32 5.94 3hpyD1 TYR 176 H 0.00 0.47 0.34 -0.55 8.29 8.55 3hpyD1 TYR 176 HA 0.13 0.10 0.72 -0.75 4.56 4.75 3hpyD1 TYR 176 HB2 0.09 0.03 0.08 -0.04 3.06 3.23 3hpyD1 TYR 176 HB3 0.07 0.10 -0.14 -0.04 2.98 2.97 3hpyD1 TYR 176 HD2 0.06 0.12 -0.21 -0.04 7.15 7.08 3hpyD1 TYR 176 HE2 0.03 0.06 -0.22 -0.04 6.85 6.68 3hpyD1 LEU 177 H 0.23 0.16 0.11 -0.55 8.37 8.32 3hpyD1 LEU 177 HA 0.11 0.08 0.67 -0.75 4.35 4.46 3hpyD1 LEU 177 HB2 0.14 -0.04 0.10 -0.04 1.64 1.80 3hpyD1 LEU 177 HB3 0.17 0.04 0.10 -0.04 1.64 1.92 3hpyD1 LEU 177 HG 0.14 -0.05 -0.01 -0.04 1.64 1.69 3hpyD1 LEU 177 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.93 3hpyD1 LEU 177 HD23 0.19 0.00 -0.41 -0.04 0.89 0.64 3hpyD1 VAL 178 H 0.10 0.59 0.50 -0.55 8.24 8.88 3hpyD1 VAL 178 HA 0.24 0.16 0.67 -0.75 4.13 4.43 3hpyD1 VAL 178 HB 0.09 0.02 0.20 -0.04 2.12 2.39 3hpyD1 VAL 178 HG13 0.17 -0.04 -0.04 -0.04 0.97 1.02 3hpyD1 VAL 178 HG23 -0.14 0.04 -0.09 -0.04 0.95 0.72 3hpyD1 GLU 179 H 0.24 0.32 0.37 -0.55 8.60 8.98 3hpyD1 GLU 179 HA 0.17 0.30 0.83 -0.75 4.29 4.83 3hpyD1 GLU 179 HB2 -0.16 -0.04 0.00 -0.04 2.09 1.85 3hpyD1 GLU 179 HB3 -0.10 -0.01 0.01 -0.04 1.99 1.84 3hpyD1 GLU 179 HG2 0.18 0.07 0.13 -0.04 2.34 2.67 3hpyD1 GLU 179 HG3 0.18 0.03 -0.25 -0.04 2.34 2.26 3hpyD1 ARG 180 H 0.23 0.46 0.28 -0.55 8.46 8.88 3hpyD1 ARG 180 HA 0.56 0.15 0.64 -0.75 4.34 4.95 3hpyD1 ARG 180 HB2 0.24 0.01 0.13 -0.04 1.90 2.24 3hpyD1 ARG 180 HB3 0.23 0.05 -0.15 -0.04 1.80 1.88 3hpyD1 ARG 180 HG2 0.16 0.15 -0.13 -0.04 1.67 1.81 3hpyD1 ARG 180 HG3 0.20 -0.15 -0.19 -0.04 1.67 1.48 3hpyD1 ARG 180 HD2 0.12 -0.06 -0.17 -0.04 3.22 3.08 3hpyD1 ARG 180 HD3 0.15 -0.04 -0.18 -0.04 3.22 3.11 3hpyD1 VAL 181 H 0.43 0.51 0.26 -0.55 8.24 8.89 3hpyD1 VAL 181 HA 0.37 0.22 0.97 -0.75 4.13 4.94 3hpyD1 VAL 181 HB 0.54 -0.16 0.20 -0.04 2.12 2.66 3hpyD1 VAL 181 HG13 0.59 0.03 -0.17 -0.04 0.97 1.38 3hpyD1 VAL 181 HG23 0.31 0.01 -0.18 -0.04 0.95 1.05 3hpyD1 LEU 182 H 0.24 0.47 0.20 -0.55 8.37 8.74 3hpyD1 LEU 182 HA 0.14 0.10 0.55 -0.75 4.35 4.39 3hpyD1 LEU 182 HB2 0.15 -0.16 0.10 -0.04 1.64 1.70 3hpyD1 LEU 182 HB3 0.10 0.08 0.06 -0.04 1.64 1.83 3hpyD1 LEU 182 HG 0.14 -0.02 -0.05 -0.04 1.64 1.67 3hpyD1 LEU 182 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 3hpyD1 LEU 182 HD23 0.09 0.01 -0.07 -0.04 0.89 0.88 3hpyD1 SER 183 H 0.07 0.61 0.41 -0.55 8.46 9.00 3hpyD1 SER 183 HA -0.04 0.11 0.77 -0.75 4.49 4.58 3hpyD1 SER 183 HB2 -0.16 0.03 0.02 -0.04 3.95 3.81 3hpyD1 SER 183 HB3 -0.01 -0.11 -0.13 -0.04 3.93 3.64 3hpyD1 PRO 184 HA -0.02 -0.10 0.35 -0.51 4.44 4.16 3hpyD1 PRO 184 HB2 -0.16 0.11 -0.01 -0.04 2.28 2.18 3hpyD1 PRO 184 HB3 -0.09 -0.00 0.09 -0.04 2.02 1.98 3hpyD1 PRO 184 HG2 -0.51 0.08 0.06 -0.04 2.03 1.62 3hpyD1 PRO 184 HG3 -0.34 -0.03 0.09 -0.04 2.03 1.71 3hpyD1 PRO 184 HD2 -0.50 0.14 0.14 -0.04 3.68 3.42 3hpyD1 PRO 184 HD3 -1.16 0.12 0.24 -0.04 3.65 2.81 3hpyD1 ASP 185 H -0.00 0.02 0.13 -0.55 8.40 8.00 3hpyD1 ASP 185 HA 0.00 -0.10 0.39 -0.75 4.63 4.18 3hpyD1 ASP 185 HB2 0.00 -0.02 0.16 -0.04 2.71 2.81 3hpyD1 ASP 185 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 3hpyD1 GLY 186 H 0.00 -0.20 0.25 -0.55 8.43 7.94 3hpyD1 GLY 186 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 3hpyD1 GLY 186 HA3 -0.01 0.20 0.86 -0.51 4.01 4.55 3hpyD1 ASP 187 H 0.01 -0.29 0.18 -0.55 8.40 7.75 3hpyD1 ASP 187 HA 0.02 0.06 0.37 -0.75 4.63 4.33 3hpyD1 ASP 187 HB2 0.02 -0.08 0.15 -0.04 2.71 2.77 3hpyD1 ASP 187 HB3 0.02 0.03 0.04 -0.04 2.70 2.76 3hpyD1 SER 188 H 0.03 0.35 0.32 -0.55 8.46 8.62 3hpyD1 SER 188 HA 0.03 0.06 0.48 -0.75 4.49 4.31 3hpyD1 SER 188 HB2 0.01 0.23 0.06 -0.04 3.95 4.21 3hpyD1 SER 188 HB3 0.00 0.01 -0.11 -0.04 3.93 3.78 3hpyD1 ASP 189 H 0.05 0.16 0.13 -0.55 8.40 8.18 3hpyD1 ASP 189 HA 0.11 0.20 1.06 -0.75 4.63 5.25 3hpyD1 ASP 189 HB2 0.07 -0.05 0.05 -0.04 2.71 2.74 3hpyD1 ASP 189 HB3 0.13 0.14 -0.03 -0.04 2.70 2.90 3hpyD1 MET 190 H 0.16 0.66 0.30 -0.55 8.47 9.04 3hpyD1 MET 190 HA 0.05 0.05 0.70 -0.75 4.52 4.57 3hpyD1 MET 190 HB2 0.22 0.14 0.04 -0.04 2.15 2.51 3hpyD1 MET 190 HB3 0.14 0.01 0.01 -0.04 2.03 2.15 3hpyD1 MET 190 HG2 -0.01 -0.05 -0.03 -0.04 2.63 2.49 3hpyD1 MET 190 HG3 0.06 0.01 0.03 -0.04 2.56 2.62 3hpyD1 MET 190 HE3 0.09 0.02 0.02 -0.04 2.10 2.18 3hpyD1 GLY 191 H 0.24 0.22 0.23 -0.55 8.43 8.56 3hpyD1 GLY 191 HA2 -0.10 0.34 1.06 -0.51 4.01 4.80 3hpyD1 GLY 191 HA3 0.24 0.01 0.31 -0.51 4.01 4.06 3hpyD1 ILE 192 H -0.54 0.75 0.35 -0.55 8.25 8.27 3hpyD1 ILE 192 HA 0.25 0.19 0.98 -0.75 4.18 4.85 3hpyD1 ILE 192 HB -0.01 -0.05 -0.22 -0.04 1.89 1.57 3hpyD1 ILE 192 HG12 0.05 -0.04 -0.07 -0.04 1.49 1.39 3hpyD1 ILE 192 HG13 0.12 0.09 0.06 -0.04 1.21 1.44 3hpyD1 ILE 192 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.67 3hpyD1 ILE 192 HD13 0.14 0.02 0.05 -0.04 0.88 1.05 3hpyD1 TRP 193 H 0.45 0.66 0.32 -0.55 7.97 8.86 3hpyD1 TRP 193 HA -0.06 0.16 1.02 -0.75 4.62 4.98 3hpyD1 TRP 193 HB2 -0.07 -0.09 0.22 -0.04 3.23 3.26 3hpyD1 TRP 193 HB3 -0.17 0.13 0.04 -0.04 3.23 3.19 3hpyD1 TRP 193 HD1 -0.70 0.04 -0.19 -0.04 7.22 6.34 3hpyD1 TRP 193 HE1 -0.30 0.04 -0.21 -0.04 10.20 9.68 3hpyD1 TRP 193 HE3 -0.01 0.16 -0.45 -0.04 7.59 7.25 3hpyD1 TRP 193 HZ2 -0.24 0.05 -0.20 -0.04 7.44 7.02 3hpyD1 TRP 193 HZ3 0.04 -0.09 -0.40 -0.04 7.13 6.64 3hpyD1 TRP 193 HH2 -0.09 0.02 -0.17 -0.04 7.19 6.90 3hpyD1 LEU 194 H -0.03 0.74 0.42 -0.55 8.37 8.95 3hpyD1 LEU 194 HA 0.03 0.29 1.16 -0.75 4.35 5.08 3hpyD1 LEU 194 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3hpyD1 LEU 194 HB3 0.16 0.04 -0.11 -0.04 1.64 1.69 3hpyD1 LEU 194 HG -0.04 -0.09 -0.31 -0.04 1.64 1.16 3hpyD1 LEU 194 HD13 -0.25 -0.01 -0.19 -0.04 0.93 0.44 3hpyD1 LEU 194 HD23 0.07 0.02 -0.27 -0.04 0.89 0.66 3hpyD1 SER 195 H -0.25 0.66 0.37 -0.55 8.46 8.69 3hpyD1 SER 195 HA -0.11 -0.05 0.98 -0.75 4.49 4.56 3hpyD1 SER 195 HB2 -0.22 0.11 -0.33 -0.04 3.95 3.47 3hpyD1 SER 195 HB3 -0.97 0.07 0.00 -0.04 3.93 2.99 3hpyD1 CYS 196 H -0.33 0.12 0.11 -0.55 8.50 7.86 3hpyD1 CYS 196 HA -0.45 0.30 0.88 -0.75 4.58 4.55 3hpyD1 CYS 196 HB2 -0.81 0.19 0.17 -0.04 2.97 2.48 3hpyD1 CYS 196 HB3 -2.86 -0.12 -0.11 -0.04 2.97 -0.16 3hpyD1 SER 197 H -0.11 0.05 -0.12 -0.55 8.46 7.73 3hpyD1 SER 197 HA -0.05 0.20 0.61 -0.75 4.49 4.49 3hpyD1 SER 197 HB2 -0.23 -0.12 0.23 -0.04 3.95 3.80 3hpyD1 SER 197 HB3 -0.14 0.34 -0.07 -0.04 3.93 4.02 3hpyD1 HIS 198 H -0.42 0.13 0.12 -0.55 8.41 7.69 3hpyD1 HIS 198 HA -0.17 0.45 1.02 -0.75 4.63 5.18 3hpyD1 HIS 198 HB2 -0.78 0.12 0.12 -0.04 3.26 2.69 3hpyD1 HIS 198 HB3 -0.79 -0.05 0.05 -0.04 3.20 2.37 3hpyD1 HIS 198 HD2 0.05 -0.01 -0.08 -0.04 6.97 6.88 3hpyD1 HIS 198 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3hpyD1 LYS 199 H -0.14 -0.07 -0.19 -0.55 8.42 7.47 3hpyD1 LYS 199 HA -0.00 0.18 0.62 -0.75 4.32 4.36 3hpyD1 LYS 199 HB2 -0.08 -0.07 -0.04 -0.04 1.87 1.64 3hpyD1 LYS 199 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 3hpyD1 LYS 199 HG2 -0.08 0.04 -0.01 -0.04 1.46 1.37 3hpyD1 LYS 199 HG3 -0.17 -0.06 0.03 -0.04 1.46 1.21 3hpyD1 LYS 199 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3hpyD1 LYS 199 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 3hpyD1 LYS 199 HE2 -0.04 -0.02 0.07 -0.04 2.99 2.96 3hpyD1 LYS 199 HE3 -0.05 -0.06 -0.04 -0.04 2.99 2.80 3hpyD1 VAL 200 H -0.02 0.21 0.14 -0.55 8.24 8.01 3hpyD1 VAL 200 HA -0.19 0.07 0.30 -0.75 4.13 3.55 3hpyD1 VAL 200 HB -0.46 0.07 0.15 -0.04 2.12 1.84 3hpyD1 VAL 200 HG13 0.27 0.02 -0.00 -0.04 0.97 1.21 3hpyD1 VAL 200 HG23 -0.43 -0.04 -0.02 -0.04 0.95 0.41 3hpyD1 HIS 201 H 0.09 0.15 -0.38 -0.55 8.41 7.72 3hpyD1 HIS 201 HA -0.09 0.09 0.05 -0.75 4.63 3.92 3hpyD1 HIS 201 HB2 -0.07 0.01 0.01 -0.04 3.26 3.18 3hpyD1 HIS 201 HB3 0.03 0.20 -0.12 -0.04 3.20 3.26 3hpyD1 HIS 201 HD2 -0.27 -0.02 -0.30 -0.04 6.97 6.33 3hpyD1 HIS 201 HE1 -0.57 0.02 -0.18 -0.04 7.75 6.98 3hpyD1 ASP 202 H 0.03 0.73 0.46 -0.55 8.40 9.08 3hpyD1 ASP 202 HA -0.01 0.36 1.00 -0.75 4.63 5.22 3hpyD1 ASP 202 HB2 0.21 0.00 0.12 -0.04 2.71 2.99 3hpyD1 ASP 202 HB3 0.40 -0.00 0.13 -0.04 2.70 3.18 3hpyD1 ILE 203 H -0.02 0.35 0.31 -0.55 8.25 8.35 3hpyD1 ILE 203 HA -0.25 0.04 0.57 -0.75 4.18 3.78 3hpyD1 ILE 203 HB 0.25 0.16 -0.08 -0.04 1.89 2.18 3hpyD1 ILE 203 HG12 -0.85 -0.01 -0.06 -0.04 1.49 0.53 3hpyD1 ILE 203 HG13 -0.64 0.07 0.21 -0.04 1.21 0.81 3hpyD1 ILE 203 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.43 3hpyD1 ILE 203 HD13 -0.21 -0.01 -0.06 -0.04 0.88 0.55 3hpyD1 ALA 204 H -0.61 0.51 0.42 -0.55 8.40 8.17 3hpyD1 ALA 204 HA -0.46 0.13 0.90 -0.75 4.34 4.16 3hpyD1 ALA 204 HB3 -0.90 -0.00 0.04 -0.04 1.41 0.51 3hpyD1 PHE 205 H -0.41 0.55 0.40 -0.55 8.34 8.33 3hpyD1 PHE 205 HA -0.31 0.40 1.06 -0.75 4.62 5.02 3hpyD1 PHE 205 HB2 -0.24 -0.07 0.01 -0.04 3.15 2.80 3hpyD1 PHE 205 HB3 -0.17 0.02 -0.06 -0.04 3.06 2.81 3hpyD1 PHE 205 HD2 -0.29 0.02 -0.21 -0.04 7.28 6.75 3hpyD1 PHE 205 HE2 -0.67 -0.00 -0.16 -0.04 7.38 6.50 3hpyD1 PHE 205 HZ -0.10 0.02 -0.12 -0.04 7.32 7.08 3hpyD1 VAL 206 H -0.15 0.59 0.38 -0.55 8.24 8.51 3hpyD1 VAL 206 HA -0.19 0.20 1.10 -0.75 4.13 4.49 3hpyD1 VAL 206 HB -1.18 -0.02 0.03 -0.04 2.12 0.91 3hpyD1 VAL 206 HG13 -0.25 0.06 -0.05 -0.04 0.97 0.69 3hpyD1 VAL 206 HG23 -0.30 -0.04 -0.23 -0.04 0.95 0.34 3hpyD1 GLU 207 H -0.04 0.69 0.35 -0.55 8.60 9.05 3hpyD1 GLU 207 HA 0.03 0.13 0.60 -0.75 4.29 4.30 3hpyD1 GLU 207 HB2 0.01 0.00 0.27 -0.04 2.09 2.34 3hpyD1 GLU 207 HB3 0.02 -0.02 0.24 -0.04 1.99 2.18 3hpyD1 GLU 207 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3hpyD1 GLU 207 HG3 0.02 0.05 -0.11 -0.04 2.34 2.26 3hpyD1 TYR 208 H 0.12 0.57 0.26 -0.55 8.29 8.70 3hpyD1 TYR 208 HA 0.04 0.05 0.54 -0.75 4.56 4.43 3hpyD1 TYR 208 HB2 -0.00 0.08 -0.34 -0.04 3.06 2.75 3hpyD1 TYR 208 HB3 0.15 0.05 -0.26 -0.04 2.98 2.88 3hpyD1 TYR 208 HD2 0.18 0.16 -0.09 -0.04 7.15 7.35 3hpyD1 TYR 208 HE2 0.16 -0.02 -0.02 -0.04 6.85 6.93 3hpyD1 PRO 209 HA -0.08 0.01 0.39 -0.51 4.44 4.25 3hpyD1 PRO 209 HB2 -0.31 -0.10 0.18 -0.04 2.28 2.00 3hpyD1 PRO 209 HB3 -0.14 0.02 0.07 -0.04 2.02 1.94 3hpyD1 PRO 209 HG2 -0.30 0.04 0.08 -0.04 2.03 1.81 3hpyD1 PRO 209 HG3 -0.17 0.02 0.06 -0.04 2.03 1.90 3hpyD1 PRO 209 HD2 -1.61 0.11 0.17 -0.04 3.68 2.31 3hpyD1 PRO 209 HD3 -0.32 0.13 0.15 -0.04 3.65 3.57 3hpyD1 GLU 210 H -0.16 0.03 0.00 -0.55 8.60 7.93 3hpyD1 GLU 210 HA 0.05 0.00 0.41 -0.75 4.29 4.00 3hpyD1 GLU 210 HB2 0.37 -0.02 0.01 -0.04 2.09 2.41 3hpyD1 GLU 210 HB3 0.14 0.11 0.07 -0.04 1.99 2.27 3hpyD1 GLU 210 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 3hpyD1 GLU 210 HG3 0.05 -0.06 0.07 -0.04 2.34 2.36 3hpyD1 LYS 211 H 0.05 0.04 0.22 -0.55 8.42 8.17 3hpyD1 LYS 211 HA 0.04 0.28 1.01 -0.75 4.32 4.89 3hpyD1 LYS 211 HB2 -0.01 -0.09 0.11 -0.04 1.87 1.84 3hpyD1 LYS 211 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 3hpyD1 LYS 211 HG2 0.03 0.09 -0.00 -0.04 1.46 1.53 3hpyD1 LYS 211 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3hpyD1 LYS 211 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 3hpyD1 LYS 211 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 3hpyD1 LYS 211 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.82 3hpyD1 LYS 211 HE3 0.01 0.17 -0.22 -0.04 2.99 2.91 3hpyD1 GLY 212 H -0.45 0.49 0.26 -0.55 8.43 8.18 3hpyD1 GLY 212 HA2 -0.61 -0.05 0.06 -0.51 4.01 2.91 3hpyD1 GLY 212 HA3 -0.13 0.06 0.36 -0.51 4.01 3.79 3hpyD1 LYS 213 H 0.07 0.25 -0.49 -0.55 8.42 7.70 3hpyD1 LYS 213 HA 0.06 0.03 0.56 -0.75 4.32 4.22 3hpyD1 LYS 213 HB2 0.17 0.18 0.01 -0.04 1.87 2.19 3hpyD1 LYS 213 HB3 -0.04 -0.04 -0.08 -0.04 1.79 1.60 3hpyD1 LYS 213 HG2 0.16 0.14 -0.33 -0.04 1.46 1.39 3hpyD1 LYS 213 HG3 0.27 -0.08 -0.14 -0.04 1.46 1.48 3hpyD1 LYS 213 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 3hpyD1 LYS 213 HD3 0.05 0.03 -0.07 -0.04 1.68 1.65 3hpyD1 LYS 213 HE2 0.10 0.07 -0.04 -0.04 2.99 3.08 3hpyD1 LYS 213 HE3 0.17 -0.07 -0.03 -0.04 2.99 3.01 3hpyD1 LEU 214 H 0.01 0.16 0.22 -0.55 8.37 8.21 3hpyD1 LEU 214 HA -0.03 0.11 0.90 -0.75 4.35 4.57 3hpyD1 LEU 214 HB2 0.00 0.02 0.04 -0.04 1.64 1.66 3hpyD1 LEU 214 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.70 3hpyD1 LEU 214 HG -0.04 0.06 -0.47 -0.04 1.64 1.15 3hpyD1 LEU 214 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.61 3hpyD1 LEU 214 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3hpyD1 HIS 215 H -0.09 0.65 0.37 -0.55 8.41 8.80 3hpyD1 HIS 215 HA -0.35 0.11 0.71 -0.75 4.63 4.35 3hpyD1 HIS 215 HB2 -0.47 -0.04 -0.09 -0.04 3.26 2.63 3hpyD1 HIS 215 HB3 -0.14 -0.01 0.07 -0.04 3.20 3.08 3hpyD1 HIS 215 HD2 -1.20 -0.00 -0.08 -0.04 6.97 5.64 3hpyD1 HIS 215 HE1 -0.25 -0.01 -0.11 -0.04 7.75 7.33 3hpyD1 HIS 216 H -0.23 0.27 0.26 -0.55 8.41 8.17 3hpyD1 HIS 216 HA -0.06 0.24 0.33 -0.75 4.63 4.39 3hpyD1 HIS 216 HB2 -0.10 0.03 -0.40 -0.04 3.26 2.76 3hpyD1 HIS 216 HB3 -0.30 0.21 -0.26 -0.04 3.20 2.80 3hpyD1 HIS 216 HD2 -0.08 0.04 -0.79 -0.04 6.97 6.10 3hpyD1 HIS 216 HE1 0.12 0.02 -0.23 -0.04 7.75 7.61 3hpyD1 CYS 217 H 0.18 0.43 0.34 -0.55 8.50 8.90 3hpyD1 CYS 217 HA -0.23 0.15 1.00 -0.75 4.58 4.74 3hpyD1 CYS 217 HB2 0.23 -0.02 0.13 -0.04 2.97 3.27 3hpyD1 CYS 217 HB3 -0.07 0.07 0.07 -0.04 2.97 3.00 3hpyD1 SER 218 H -0.45 0.82 0.32 -0.55 8.46 8.60 3hpyD1 SER 218 HA 0.09 0.11 1.13 -0.75 4.49 5.07 3hpyD1 SER 218 HB2 -0.11 -0.01 -0.23 -0.04 3.95 3.57 3hpyD1 SER 218 HB3 -1.44 -0.02 -0.11 -0.04 3.93 2.31 3hpyD1 PHE 219 H 0.30 0.80 0.39 -0.55 8.34 9.28 3hpyD1 PHE 219 HA 0.01 0.17 1.16 -0.75 4.62 5.21 3hpyD1 PHE 219 HB2 0.08 0.05 0.18 -0.04 3.15 3.42 3hpyD1 PHE 219 HB3 0.03 0.01 0.04 -0.04 3.06 3.10 3hpyD1 PHE 219 HD2 0.04 0.07 -0.11 -0.04 7.28 7.23 3hpyD1 PHE 219 HE2 -0.17 -0.02 -0.16 -0.04 7.38 6.99 3hpyD1 PHE 219 HZ -1.19 -0.03 -0.13 -0.04 7.32 5.92 3hpyD1 LEU 220 H 0.15 0.47 0.33 -0.55 8.37 8.77 3hpyD1 LEU 220 HA 0.31 0.26 0.73 -0.75 4.35 4.89 3hpyD1 LEU 220 HB2 0.19 -0.01 0.05 -0.04 1.64 1.83 3hpyD1 LEU 220 HB3 0.11 -0.14 0.15 -0.04 1.64 1.71 3hpyD1 LEU 220 HG 0.13 0.19 -0.11 -0.04 1.64 1.81 3hpyD1 LEU 220 HD13 0.25 0.01 -0.01 -0.04 0.93 1.14 3hpyD1 LEU 220 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 3hpyD1 LEU 221 H 0.15 0.98 0.50 -0.55 8.37 9.45 3hpyD1 LEU 221 HA 0.11 0.16 0.93 -0.75 4.35 4.80 3hpyD1 LEU 221 HB2 0.10 0.08 -0.12 -0.04 1.64 1.67 3hpyD1 LEU 221 HB3 0.07 -0.13 -0.10 -0.04 1.64 1.43 3hpyD1 LEU 221 HG 0.06 0.05 -0.05 -0.04 1.64 1.66 3hpyD1 LEU 221 HD13 0.12 0.04 -0.22 -0.04 0.93 0.83 3hpyD1 LEU 221 HD23 0.04 -0.02 -0.29 -0.04 0.89 0.58 3hpyD1 GLU 222 H 0.08 0.19 0.16 -0.55 8.60 8.49 3hpyD1 GLU 222 HA 0.08 0.13 0.50 -0.75 4.29 4.24 3hpyD1 GLU 222 HB2 0.05 -0.05 0.17 -0.04 2.09 2.22 3hpyD1 GLU 222 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.99 3hpyD1 GLU 222 HG2 0.13 0.00 0.07 -0.04 2.34 2.50 3hpyD1 GLU 222 HG3 0.10 0.08 0.07 -0.04 2.34 2.54 3hpyD1 SER 223 H 0.06 0.12 0.05 -0.55 8.46 8.14 3hpyD1 SER 223 HA 0.09 0.27 0.66 -0.75 4.49 4.75 3hpyD1 SER 223 HB2 0.10 -0.06 0.17 -0.04 3.95 4.12 3hpyD1 SER 223 HB3 0.06 0.20 -0.22 -0.04 3.93 3.93 3hpyD1 TRP 224 H 0.26 0.24 0.15 -0.55 7.97 8.08 3hpyD1 TRP 224 HA -0.06 0.15 0.40 -0.75 4.62 4.36 3hpyD1 TRP 224 HB2 -0.04 0.07 0.13 -0.04 3.23 3.35 3hpyD1 TRP 224 HB3 -0.03 -0.03 0.13 -0.04 3.23 3.26 3hpyD1 TRP 224 HD1 -0.03 0.01 -0.04 -0.04 7.22 7.12 3hpyD1 TRP 224 HE1 -0.03 0.04 -0.04 -0.04 10.20 10.12 3hpyD1 TRP 224 HE3 -0.08 -0.03 0.04 -0.04 7.59 7.48 3hpyD1 TRP 224 HZ2 -0.05 0.06 -0.09 -0.04 7.44 7.32 3hpyD1 TRP 224 HZ3 -0.11 0.05 -0.03 -0.04 7.13 7.01 3hpyD1 TRP 224 HH2 -0.09 0.06 -0.39 -0.04 7.19 6.73 3hpyD1 GLU 225 H 0.08 0.12 -0.08 -0.55 8.60 8.17 3hpyD1 GLU 225 HA -0.29 0.11 0.43 -0.75 4.29 3.78 3hpyD1 GLU 225 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 3hpyD1 GLU 225 HB3 -0.07 0.09 -0.11 -0.04 1.99 1.86 3hpyD1 GLU 225 HG2 -0.11 0.03 0.04 -0.04 2.34 2.27 3hpyD1 GLU 225 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.23 3hpyD1 GLN 226 H -0.02 0.03 -0.49 -0.55 8.47 7.45 3hpyD1 GLN 226 HA -0.08 0.14 0.44 -0.75 4.36 4.11 3hpyD1 GLN 226 HB2 -0.00 -0.16 0.12 -0.04 2.15 2.06 3hpyD1 GLN 226 HB3 0.01 0.09 0.04 -0.04 2.02 2.12 3hpyD1 GLN 226 HG2 0.01 -0.12 0.11 -0.04 2.40 2.36 3hpyD1 GLN 226 HG3 -0.01 0.16 0.05 -0.04 2.39 2.55 3hpyD1 GLN 226 HE21 -0.13 0.02 0.03 -0.04 6.97 6.86 3hpyD1 GLN 226 HE22 -0.06 0.26 0.08 -0.04 7.69 7.93 3hpyD1 VAL 227 H -0.07 0.25 -0.38 -0.55 8.24 7.49 3hpyD1 VAL 227 HA -0.05 0.08 0.37 -0.75 4.13 3.77 3hpyD1 VAL 227 HB -0.28 0.14 0.14 -0.04 2.12 2.08 3hpyD1 VAL 227 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 3hpyD1 VAL 227 HG23 0.18 0.07 -0.13 -0.04 0.95 1.02 3hpyD1 LEU 228 H -0.46 0.37 -0.09 -0.55 8.37 7.64 3hpyD1 LEU 228 HA -0.35 0.04 0.40 -0.75 4.35 3.68 3hpyD1 LEU 228 HB2 -0.56 -0.01 0.11 -0.04 1.64 1.14 3hpyD1 LEU 228 HB3 -0.33 0.11 0.20 -0.04 1.64 1.58 3hpyD1 LEU 228 HG -0.18 0.01 -0.29 -0.04 1.64 1.14 3hpyD1 LEU 228 HD13 -0.21 -0.01 0.03 -0.04 0.93 0.70 3hpyD1 LEU 228 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.65 3hpyD1 ARG 229 H -0.17 0.51 -0.20 -0.55 8.46 8.05 3hpyD1 ARG 229 HA -0.11 -0.03 0.39 -0.75 4.34 3.83 3hpyD1 ARG 229 HB2 -0.11 -0.05 0.09 -0.04 1.90 1.79 3hpyD1 ARG 229 HB3 -0.11 0.10 0.16 -0.04 1.80 1.91 3hpyD1 ARG 229 HG2 -0.09 0.09 -0.31 -0.04 1.67 1.31 3hpyD1 ARG 229 HG3 -0.10 -0.08 -0.03 -0.04 1.67 1.42 3hpyD1 ARG 229 HD2 -0.11 -0.10 -0.01 -0.04 3.22 2.96 3hpyD1 ARG 229 HD3 -0.10 0.02 0.00 -0.04 3.22 3.10 3hpyD1 ALA 230 H -0.10 0.43 -0.33 -0.55 8.40 7.85 3hpyD1 ALA 230 HA -0.06 0.05 0.41 -0.75 4.34 3.97 3hpyD1 ALA 230 HB3 -0.03 0.05 0.09 -0.04 1.41 1.48 3hpyD1 GLY 231 H -0.12 0.51 -0.15 -0.55 8.43 8.13 3hpyD1 GLY 231 HA2 -0.07 0.01 0.43 -0.51 4.01 3.88 3hpyD1 GLY 231 HA3 -0.10 0.05 0.32 -0.51 4.01 3.78 3hpyD1 ASP 232 H -0.10 0.50 -0.13 -0.55 8.40 8.13 3hpyD1 ASP 232 HA -0.06 -0.01 0.41 -0.75 4.63 4.22 3hpyD1 ASP 232 HB2 -0.08 0.19 0.16 -0.04 2.71 2.94 3hpyD1 ASP 232 HB3 -0.06 -0.05 -0.00 -0.04 2.70 2.54 3hpyD1 ILE 233 H -0.07 0.61 -0.15 -0.55 8.25 8.08 3hpyD1 ILE 233 HA -0.06 -0.01 0.42 -0.75 4.18 3.78 3hpyD1 ILE 233 HB -0.08 0.13 0.12 -0.04 1.89 2.02 3hpyD1 ILE 233 HG12 -0.10 -0.07 -0.01 -0.04 1.49 1.27 3hpyD1 ILE 233 HG13 -0.09 0.11 0.07 -0.04 1.21 1.26 3hpyD1 ILE 233 HG23 -0.12 -0.02 -0.06 -0.04 0.93 0.68 3hpyD1 ILE 233 HD13 -0.11 -0.03 -0.26 -0.04 0.88 0.43 3hpyD1 MET 234 H -0.03 0.45 -0.29 -0.55 8.47 8.04 3hpyD1 MET 234 HA 0.03 -0.00 0.42 -0.75 4.52 4.21 3hpyD1 MET 234 HB2 -0.01 0.13 0.16 -0.04 2.15 2.39 3hpyD1 MET 234 HB3 0.04 0.02 -0.06 -0.04 2.03 1.99 3hpyD1 MET 234 HG2 0.13 -0.08 -0.07 -0.04 2.63 2.56 3hpyD1 MET 234 HG3 0.02 0.20 0.01 -0.04 2.56 2.74 3hpyD1 MET 234 HE3 -0.01 -0.01 -0.18 -0.04 2.10 1.86 3hpyD1 SER 235 H -0.02 0.54 -0.10 -0.55 8.46 8.33 3hpyD1 SER 235 HA 0.01 0.03 0.37 -0.75 4.49 4.14 3hpyD1 SER 235 HB2 -0.02 0.04 0.14 -0.04 3.95 4.08 3hpyD1 SER 235 HB3 -0.02 0.10 0.18 -0.04 3.93 4.14 3hpyD1 MET 236 H -0.02 0.60 -0.12 -0.55 8.47 8.39 3hpyD1 MET 236 HA -0.01 -0.04 0.35 -0.75 4.52 4.06 3hpyD1 MET 236 HB2 -0.04 0.15 0.13 -0.04 2.15 2.35 3hpyD1 MET 236 HB3 -0.03 -0.07 0.03 -0.04 2.03 1.93 3hpyD1 MET 236 HG2 -0.03 -0.09 0.05 -0.04 2.63 2.52 3hpyD1 MET 236 HG3 -0.03 0.20 0.10 -0.04 2.56 2.79 3hpyD1 MET 236 HE3 -0.05 -0.03 -0.06 -0.04 2.10 1.92 3hpyD1 ASN 237 H 0.01 0.34 -0.63 -0.55 8.53 7.70 3hpyD1 ASN 237 HA 0.03 0.17 0.97 -0.75 4.76 5.17 3hpyD1 ASN 237 HB2 0.02 0.06 0.14 -0.04 2.88 3.07 3hpyD1 ASN 237 HB3 0.07 -0.11 0.19 -0.04 2.79 2.89 3hpyD1 ASN 237 HD21 -0.08 -0.08 -0.02 -0.04 7.03 6.81 3hpyD1 ASN 237 HD22 -0.05 0.80 0.13 -0.04 7.74 8.57 3hpyD1 GLU 238 H 0.03 0.61 -0.19 -0.55 8.60 8.50 3hpyD1 GLU 238 HA 0.03 0.02 0.30 -0.75 4.29 3.89 3hpyD1 GLU 238 HB2 0.04 0.13 0.13 -0.04 2.09 2.35 3hpyD1 GLU 238 HB3 0.03 -0.10 0.15 -0.04 1.99 2.02 3hpyD1 GLU 238 HG2 0.02 0.00 -0.52 -0.04 2.34 1.81 3hpyD1 GLU 238 HG3 0.02 -0.06 -0.14 -0.04 2.34 2.12 3hpyD1 VAL 239 H 0.08 0.43 -0.35 -0.55 8.24 7.85 3hpyD1 VAL 239 HA 0.14 0.01 0.44 -0.75 4.13 3.97 3hpyD1 VAL 239 HB 0.14 -0.07 0.06 -0.04 2.12 2.20 3hpyD1 VAL 239 HG13 0.30 0.03 -0.19 -0.04 0.97 1.07 3hpyD1 VAL 239 HG23 0.32 -0.01 -0.03 -0.04 0.95 1.19 3hpyD1 ASN 240 H 0.13 0.13 0.17 -0.55 8.53 8.42 3hpyD1 ASN 240 HA 0.14 0.04 0.43 -0.75 4.76 4.61 3hpyD1 ASN 240 HB2 0.27 -0.04 0.14 -0.04 2.88 3.20 3hpyD1 ASN 240 HB3 0.32 0.02 -0.03 -0.04 2.79 3.05 3hpyD1 ASN 240 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 3hpyD1 ASN 240 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.63 3hpyD1 VAL 241 H 0.12 0.15 0.19 -0.55 8.24 8.15 3hpyD1 VAL 241 HA -0.07 0.07 0.93 -0.75 4.13 4.31 3hpyD1 VAL 241 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 3hpyD1 VAL 241 HG13 -0.10 -0.01 -0.31 -0.04 0.97 0.51 3hpyD1 VAL 241 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.86 3hpyD1 ASP 242 H -0.42 0.58 0.23 -0.55 8.40 8.24 3hpyD1 ASP 242 HA -0.16 0.09 0.61 -0.75 4.63 4.42 3hpyD1 ASP 242 HB2 -2.22 -0.02 -0.14 -0.04 2.71 0.29 3hpyD1 ASP 242 HB3 -0.58 -0.09 -0.00 -0.04 2.70 1.98 3hpyD1 ILE 243 H -0.18 0.24 0.23 -0.55 8.25 8.00 3hpyD1 ILE 243 HA -0.08 0.18 1.02 -0.75 4.18 4.56 3hpyD1 ILE 243 HB -0.35 -0.12 0.14 -0.04 1.89 1.52 3hpyD1 ILE 243 HG12 0.03 -0.12 -0.16 -0.04 1.49 1.20 3hpyD1 ILE 243 HG13 -0.07 0.03 -0.08 -0.04 1.21 1.04 3hpyD1 ILE 243 HG23 -0.16 0.07 -0.08 -0.04 0.93 0.72 3hpyD1 ILE 243 HD13 0.01 0.10 -0.20 -0.04 0.88 0.74 3hpyD1 GLY 244 H -0.06 0.11 0.03 -0.55 8.43 7.96 3hpyD1 GLY 244 HA2 -0.07 0.04 0.30 -0.51 4.01 3.77 3hpyD1 GLY 244 HA3 -0.05 0.02 0.29 -0.51 4.01 3.77 3hpyD1 PRO 245 HA 0.02 0.31 0.61 -0.51 4.44 4.87 3hpyD1 PRO 245 HB2 -0.20 -0.03 0.02 -0.04 2.28 2.02 3hpyD1 PRO 245 HB3 -0.19 0.02 0.05 -0.04 2.02 1.85 3hpyD1 PRO 245 HG2 -0.05 0.01 0.14 -0.04 2.03 2.09 3hpyD1 PRO 245 HG3 -0.15 0.01 0.09 -0.04 2.03 1.95 3hpyD1 PRO 245 HD2 -0.06 0.04 0.21 -0.04 3.68 3.84 3hpyD1 PRO 245 HD3 -0.09 0.11 0.19 -0.04 3.65 3.82 3hpyD1 THR 246 H 0.09 0.61 0.50 -0.55 8.28 8.93 3hpyD1 THR 246 HA 0.17 -0.02 0.45 -0.75 4.39 4.24 3hpyD1 THR 246 HB 0.01 0.10 -0.16 -0.04 4.32 4.23 3hpyD1 THR 246 HG23 -0.14 0.11 -0.14 -0.04 1.22 1.00 3hpyD1 ARG 247 H -0.10 0.07 0.17 -0.55 8.46 8.05 3hpyD1 ARG 247 HA -0.27 0.19 0.76 -0.75 4.34 4.27 3hpyD1 ARG 247 HB2 -0.34 0.01 0.02 -0.04 1.90 1.55 3hpyD1 ARG 247 HB3 -0.12 -0.03 0.08 -0.04 1.80 1.69 3hpyD1 ARG 247 HG2 -0.08 -0.01 -0.13 -0.04 1.67 1.41 3hpyD1 ARG 247 HG3 -0.12 -0.45 -0.01 -0.04 1.67 1.06 3hpyD1 ARG 247 HD2 -0.23 -0.10 0.01 -0.04 3.22 2.85 3hpyD1 ARG 247 HD3 -0.23 0.35 -0.08 -0.04 3.22 3.22 3hpyD1 HIS 248 H -0.09 0.05 -0.09 -0.55 8.41 7.74 3hpyD1 HIS 248 HA -0.16 0.42 0.60 -0.75 4.63 4.73 3hpyD1 HIS 248 HB2 -0.15 -0.04 0.01 -0.04 3.26 3.05 3hpyD1 HIS 248 HB3 -0.27 0.00 -0.06 -0.04 3.20 2.84 3hpyD1 HIS 248 HD2 0.21 -0.08 -0.13 -0.04 6.97 6.92 3hpyD1 HIS 248 HE1 -0.09 -0.08 -0.11 -0.04 7.75 7.42 3hpyD1 GLY 249 H -0.08 -0.04 -0.12 -0.55 8.43 7.64 3hpyD1 GLY 249 HA2 0.04 -0.08 0.36 -0.51 4.01 3.81 3hpyD1 GLY 249 HA3 -0.47 0.54 0.80 -0.51 4.01 4.36 3hpyD1 VAL 250 H -0.83 0.60 -0.15 -0.55 8.24 7.30 3hpyD1 VAL 250 HA -0.38 0.05 0.54 -0.75 4.13 3.59 3hpyD1 VAL 250 HB -1.11 0.06 -0.07 -0.04 2.12 0.96 3hpyD1 VAL 250 HG13 -1.52 -0.01 -0.20 -0.04 0.97 -0.80 3hpyD1 VAL 250 HG23 -1.60 0.02 -0.11 -0.04 0.95 -0.79 3hpyD1 THR 251 H -0.06 0.19 0.14 -0.55 8.28 8.00 3hpyD1 THR 251 HA -0.14 0.05 0.34 -0.75 4.39 3.89 3hpyD1 THR 251 HB -0.21 0.01 0.08 -0.04 4.32 4.16 3hpyD1 THR 251 HG23 -0.72 -0.01 -0.45 -0.04 1.22 -0.00 3hpyD1 ARG 252 H -0.05 0.23 -0.88 -0.55 8.46 7.21 3hpyD1 ARG 252 HA -0.10 -0.03 0.22 -0.75 4.34 3.67 3hpyD1 ARG 252 HB2 0.01 0.12 0.09 -0.04 1.90 2.09 3hpyD1 ARG 252 HB3 -0.08 -0.03 0.14 -0.04 1.80 1.80 3hpyD1 ARG 252 HG2 -0.04 0.06 -0.01 -0.04 1.67 1.64 3hpyD1 ARG 252 HG3 0.19 -0.08 -0.31 -0.04 1.67 1.44 3hpyD1 ARG 252 HD2 0.15 -0.03 -0.09 -0.04 3.22 3.21 3hpyD1 ARG 252 HD3 -0.03 0.01 -0.02 -0.04 3.22 3.14 3hpyD1 GLY 253 H 0.02 0.02 -1.00 -0.55 8.43 6.92 3hpyD1 GLY 253 HA2 -0.29 0.09 0.31 -0.51 4.01 3.62 3hpyD1 GLY 253 HA3 -0.07 0.02 0.11 -0.51 4.01 3.56 3hpyD1 CYS 254 H -0.34 0.47 0.38 -0.55 8.50 8.46 3hpyD1 CYS 254 HA -0.27 0.12 0.79 -0.75 4.58 4.47 3hpyD1 CYS 254 HB2 -0.08 -0.06 0.08 -0.04 2.97 2.87 3hpyD1 CYS 254 HB3 0.11 0.01 0.06 -0.04 2.97 3.10 3hpyD1 THR 255 H -0.03 0.63 0.43 -0.55 8.28 8.76 3hpyD1 THR 255 HA 0.04 0.28 0.68 -0.75 4.39 4.64 3hpyD1 THR 255 HB 0.09 0.09 -0.39 -0.04 4.32 4.06 3hpyD1 THR 255 HG23 -0.63 0.02 -0.28 -0.04 1.22 0.29 3hpyD1 ILE 256 H -0.01 0.21 0.16 -0.55 8.25 8.06 3hpyD1 ILE 256 HA -0.15 0.41 0.63 -0.75 4.18 4.31 3hpyD1 ILE 256 HB -0.06 -0.08 0.08 -0.04 1.89 1.78 3hpyD1 ILE 256 HG12 -0.07 0.08 -0.11 -0.04 1.49 1.34 3hpyD1 ILE 256 HG13 -0.03 -0.07 -0.49 -0.04 1.21 0.58 3hpyD1 ILE 256 HG23 -0.13 0.00 -0.25 -0.04 0.93 0.51 3hpyD1 ILE 256 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 3hpyD1 TYR 257 H -0.18 0.47 0.27 -0.55 8.29 8.29 3hpyD1 TYR 257 HA -0.42 0.26 0.91 -0.75 4.56 4.56 3hpyD1 TYR 257 HB2 -0.32 -0.19 0.25 -0.04 3.06 2.76 3hpyD1 TYR 257 HB3 -0.55 0.05 0.03 -0.04 2.98 2.47 3hpyD1 TYR 257 HD2 -0.21 0.02 -0.15 -0.04 7.15 6.77 3hpyD1 TYR 257 HE2 -0.07 -0.02 -0.17 -0.04 6.85 6.55 3hpyD1 ALA 258 H -0.70 0.63 0.39 -0.55 8.40 8.18 3hpyD1 ALA 258 HA -0.41 -0.00 0.92 -0.75 4.34 4.09 3hpyD1 ALA 258 HB3 -0.43 0.03 -0.12 -0.04 1.41 0.85 3hpyD1 TRP 259 H 0.15 0.68 0.24 -0.55 7.97 8.49 3hpyD1 TRP 259 HA 0.06 0.19 0.89 -0.75 4.62 5.00 3hpyD1 TRP 259 HB2 -0.03 0.04 0.07 -0.04 3.23 3.27 3hpyD1 TRP 259 HB3 -0.04 0.04 -0.08 -0.04 3.23 3.11 3hpyD1 TRP 259 HD1 -0.06 0.07 -0.43 -0.04 7.22 6.76 3hpyD1 TRP 259 HE1 -0.14 0.01 -0.03 -0.04 10.20 10.01 3hpyD1 TRP 259 HE3 -0.03 0.05 -0.35 -0.04 7.59 7.22 3hpyD1 TRP 259 HZ2 -0.06 -0.01 -0.06 -0.04 7.44 7.28 3hpyD1 TRP 259 HZ3 -0.01 0.13 -0.27 -0.04 7.13 6.93 3hpyD1 TRP 259 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.10 3hpyD1 ASP 260 H 0.24 0.64 0.20 -0.55 8.40 8.93 3hpyD1 ASP 260 HA -0.98 0.21 0.71 -0.75 4.63 3.81 3hpyD1 ASP 260 HB2 -1.09 0.02 0.14 -0.04 2.71 1.73 3hpyD1 ASP 260 HB3 -0.20 0.11 0.07 -0.04 2.70 2.64 3hpyD1 PRO 261 HA -0.14 0.17 0.39 -0.51 4.44 4.35 3hpyD1 PRO 261 HB2 -0.13 -0.10 -0.03 -0.04 2.28 1.98 3hpyD1 PRO 261 HB3 -0.09 0.06 0.08 -0.04 2.02 2.03 3hpyD1 PRO 261 HG2 -0.19 0.14 0.06 -0.04 2.03 2.00 3hpyD1 PRO 261 HG3 -0.22 0.14 0.09 -0.04 2.03 2.00 3hpyD1 PRO 261 HD2 -0.92 0.04 0.19 -0.04 3.68 2.95 3hpyD1 PRO 261 HD3 -2.00 0.23 0.23 -0.04 3.65 2.07 3hpyD1 SER 262 H -0.11 0.05 -0.26 -0.55 8.46 7.60 3hpyD1 SER 262 HA -0.04 0.19 0.65 -0.75 4.49 4.52 3hpyD1 SER 262 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 3hpyD1 SER 262 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 3hpyD1 GLY 263 H -0.03 0.44 -0.34 -0.55 8.43 7.96 3hpyD1 GLY 263 HA2 -0.12 0.09 0.24 -0.51 4.01 3.72 3hpyD1 GLY 263 HA3 -0.09 0.18 0.78 -0.51 4.01 4.38 3hpyD1 ASN 264 H 0.08 -0.09 -0.13 -0.55 8.53 7.85 3hpyD1 ASN 264 HA 0.13 0.13 0.53 -0.75 4.76 4.80 3hpyD1 ASN 264 HB2 0.20 -0.11 0.08 -0.04 2.88 3.01 3hpyD1 ASN 264 HB3 0.19 0.11 -0.04 -0.04 2.79 3.01 3hpyD1 ASN 264 HD21 0.05 0.55 0.15 -0.04 7.03 7.73 3hpyD1 ASN 264 HD22 0.12 -0.15 -0.00 -0.04 7.74 7.67 3hpyD1 ARG 265 H 0.13 0.21 0.23 -0.55 8.46 8.47 3hpyD1 ARG 265 HA -0.00 0.20 0.87 -0.75 4.34 4.65 3hpyD1 ARG 265 HB2 -0.18 -0.04 0.13 -0.04 1.90 1.76 3hpyD1 ARG 265 HB3 -0.21 0.49 0.34 -0.04 1.80 2.38 3hpyD1 ARG 265 HG2 -0.49 0.07 -0.03 -0.04 1.67 1.18 3hpyD1 ARG 265 HG3 -0.88 -0.05 -0.00 -0.04 1.67 0.70 3hpyD1 ARG 265 HD2 -0.73 0.12 -0.13 -0.04 3.22 2.43 3hpyD1 ARG 265 HD3 -1.36 -0.09 -0.11 -0.04 3.22 1.62 3hpyD1 PHE 266 H -0.17 0.68 0.46 -0.55 8.34 8.75 3hpyD1 PHE 266 HA 0.16 0.14 0.93 -0.75 4.62 5.09 3hpyD1 PHE 266 HB2 0.33 0.04 0.16 -0.04 3.15 3.65 3hpyD1 PHE 266 HB3 0.25 -0.07 -0.08 -0.04 3.06 3.12 3hpyD1 PHE 266 HD2 0.10 0.04 -0.16 -0.04 7.28 7.21 3hpyD1 PHE 266 HE2 0.07 0.05 -0.42 -0.04 7.38 7.04 3hpyD1 PHE 266 HZ 0.19 0.03 -0.19 -0.04 7.32 7.30 3hpyD1 GLU 267 H 0.37 0.41 0.42 -0.55 8.60 9.25 3hpyD1 GLU 267 HA -0.05 0.38 1.04 -0.75 4.29 4.91 3hpyD1 GLU 267 HB2 -0.15 0.03 -0.22 -0.04 2.09 1.72 3hpyD1 GLU 267 HB3 0.19 -0.10 -0.07 -0.04 1.99 1.97 3hpyD1 GLU 267 HG2 0.33 -0.02 -0.49 -0.04 2.34 2.12 3hpyD1 GLU 267 HG3 0.25 -0.01 -0.14 -0.04 2.34 2.40 3hpyD1 THR 268 H 0.08 0.43 0.25 -0.55 8.28 8.49 3hpyD1 THR 268 HA 0.26 0.24 0.95 -0.75 4.39 5.08 3hpyD1 THR 268 HB 0.10 0.01 -0.01 -0.04 4.32 4.38 3hpyD1 THR 268 HG23 0.16 0.00 -0.09 -0.04 1.22 1.25 3hpyD1 PHE 269 H 0.34 0.85 0.32 -0.55 8.34 9.30 3hpyD1 PHE 269 HA 0.11 0.35 0.93 -0.75 4.62 5.26 3hpyD1 PHE 269 HB2 0.19 -0.07 -0.30 -0.04 3.15 2.92 3hpyD1 PHE 269 HB3 0.15 -0.00 -0.16 -0.04 3.06 3.00 3hpyD1 PHE 269 HD2 0.22 -0.04 -0.26 -0.04 7.28 7.15 3hpyD1 PHE 269 HE2 0.24 0.02 -0.15 -0.04 7.38 7.44 3hpyD1 PHE 269 HZ 0.18 -0.02 -0.14 -0.04 7.32 7.30 3hpyD1 MET 270 H -0.86 0.54 0.26 -0.55 8.47 7.86 3hpyD1 MET 270 HA -0.16 0.10 0.49 -0.75 4.52 4.19 3hpyD1 MET 270 HB2 -0.01 0.13 -0.02 -0.04 2.15 2.21 3hpyD1 MET 270 HB3 0.02 0.02 -0.33 -0.04 2.03 1.70 3hpyD1 MET 270 HG2 0.11 0.02 -0.47 -0.04 2.63 2.25 3hpyD1 MET 270 HG3 -0.04 -0.02 -0.15 -0.04 2.56 2.31 3hpyD1 MET 270 HE3 0.03 -0.00 -0.18 -0.04 2.10 1.91 3hpyD1 GLY 271 H -0.08 0.18 0.16 -0.55 8.43 8.15 3hpyD1 GLY 271 HA2 -0.07 0.05 0.37 -0.51 4.01 3.86 3hpyD1 GLY 271 HA3 -0.18 0.07 0.70 -0.51 4.01 4.09 3hpyD1 GLY 272 H -0.10 0.04 0.08 -0.55 8.43 7.91 3hpyD1 GLY 272 HA2 -0.09 0.29 0.46 -0.51 4.01 4.16 3hpyD1 GLY 272 HA3 -0.10 0.15 0.87 -0.51 4.01 4.41 3hpyD1 TYR 273 H -0.38 0.08 0.13 -0.55 8.29 7.57 3hpyD1 TYR 273 HA -0.29 0.14 0.63 -0.75 4.56 4.28 3hpyD1 TYR 273 HB2 0.03 -0.09 0.13 -0.04 3.06 3.09 3hpyD1 TYR 273 HB3 -0.04 -0.01 0.06 -0.04 2.98 2.95 3hpyD1 TYR 273 HD2 0.05 0.00 -0.14 -0.04 7.15 7.02 3hpyD1 TYR 273 HE2 0.06 -0.04 -0.02 -0.04 6.85 6.80 3hpyD1 HIS 274 H 0.32 0.07 0.04 -0.55 8.41 8.30 3hpyD1 HIS 274 HA 0.14 0.38 1.01 -0.75 4.63 5.40 3hpyD1 HIS 274 HB2 0.28 -0.08 0.22 -0.04 3.26 3.64 3hpyD1 HIS 274 HB3 0.15 0.08 0.11 -0.04 3.20 3.50 3hpyD1 HIS 274 HD2 0.15 -0.05 0.02 -0.04 6.97 7.05 3hpyD1 HIS 274 HE1 0.10 -0.02 -0.05 -0.04 7.75 7.73 3hpyD1 PRO 275 HA 0.59 -0.02 0.44 -0.51 4.44 4.94 3hpyD1 PRO 275 HB2 0.47 0.10 -0.14 -0.04 2.28 2.68 3hpyD1 PRO 275 HB3 0.58 -0.03 0.01 -0.04 2.02 2.54 3hpyD1 PRO 275 HG2 0.10 0.22 -0.42 -0.04 2.03 1.88 3hpyD1 PRO 275 HG3 0.05 -0.04 -0.12 -0.04 2.03 1.87 3hpyD1 PRO 275 HD2 0.05 0.35 -0.24 -0.04 3.68 3.81 3hpyD1 PRO 275 HD3 -0.10 0.00 -0.38 -0.04 3.65 3.13 3hpyD1 TYR 276 H -0.37 0.15 0.22 -0.55 8.29 7.75 3hpyD1 TYR 276 HA -0.07 0.30 0.84 -0.75 4.56 4.88 3hpyD1 TYR 276 HB2 -0.95 -0.07 0.05 -0.04 3.06 2.05 3hpyD1 TYR 276 HB3 -0.34 -0.05 0.05 -0.04 2.98 2.60 3hpyD1 TYR 276 HD2 -0.18 0.02 -0.06 -0.04 7.15 6.88 3hpyD1 TYR 276 HE2 -0.07 -0.01 -0.01 -0.04 6.85 6.71 3hpyD1 PRO 277 HA -1.39 0.11 0.30 -0.51 4.44 2.95 3hpyD1 PRO 277 HB2 -0.17 -0.02 -0.02 -0.04 2.28 2.02 3hpyD1 PRO 277 HB3 -0.28 0.07 0.06 -0.04 2.02 1.83 3hpyD1 PRO 277 HG2 -0.08 0.05 0.03 -0.04 2.03 1.99 3hpyD1 PRO 277 HG3 -0.22 0.13 0.01 -0.04 2.03 1.91 3hpyD1 PRO 277 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 3hpyD1 PRO 277 HD3 -0.11 0.25 0.15 -0.04 3.65 3.89 3hpyD1 ASP 278 H -0.16 0.01 -0.48 -0.55 8.40 7.23 3hpyD1 ASP 278 HA -0.02 0.18 0.70 -0.75 4.63 4.73 3hpyD1 ASP 278 HB2 0.04 -0.02 0.11 -0.04 2.71 2.80 3hpyD1 ASP 278 HB3 -0.03 -0.01 0.02 -0.04 2.70 2.64 3hpyD1 TYR 279 H 0.03 0.61 -0.12 -0.55 8.29 8.26 3hpyD1 TYR 279 HA 0.05 0.03 0.70 -0.75 4.56 4.58 3hpyD1 TYR 279 HB2 0.18 0.12 0.15 -0.04 3.06 3.47 3hpyD1 TYR 279 HB3 0.13 0.11 0.02 -0.04 2.98 3.20 3hpyD1 TYR 279 HD2 0.15 0.02 -0.12 -0.04 7.15 7.16 3hpyD1 TYR 279 HE2 0.14 0.04 -0.05 -0.04 6.85 6.93 3hpyD1 GLU 280 H 0.10 0.04 0.18 -0.55 8.60 8.37 3hpyD1 GLU 280 HA 0.12 0.14 0.64 -0.75 4.29 4.44 3hpyD1 GLU 280 HB2 0.02 -0.07 0.10 -0.04 2.09 2.10 3hpyD1 GLU 280 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 3hpyD1 GLU 280 HG2 0.05 -0.01 0.06 -0.04 2.34 2.39 3hpyD1 GLU 280 HG3 0.03 -0.06 0.03 -0.04 2.34 2.30 3hpyD1 PRO 281 HA 0.17 0.27 0.50 -0.51 4.44 4.87 3hpyD1 PRO 281 HB2 0.14 -0.03 -0.25 -0.04 2.28 2.09 3hpyD1 PRO 281 HB3 0.18 0.20 -0.27 -0.04 2.02 2.08 3hpyD1 PRO 281 HG2 0.10 -0.07 -0.01 -0.04 2.03 2.01 3hpyD1 PRO 281 HG3 0.13 -0.03 0.01 -0.04 2.03 2.10 3hpyD1 PRO 281 HD2 0.10 -0.01 0.22 -0.04 3.68 3.94 3hpyD1 PRO 281 HD3 0.15 0.26 0.23 -0.04 3.65 4.25 3hpyD1 LEU 282 H 0.12 0.46 0.37 -0.55 8.37 8.78 3hpyD1 LEU 282 HA -0.03 0.13 0.78 -0.75 4.35 4.48 3hpyD1 LEU 282 HB2 0.08 -0.07 0.13 -0.04 1.64 1.74 3hpyD1 LEU 282 HB3 -0.10 -0.03 0.14 -0.04 1.64 1.60 3hpyD1 LEU 282 HG -0.00 0.13 0.11 -0.04 1.64 1.83 3hpyD1 LEU 282 HD13 -0.18 -0.03 0.03 -0.04 0.93 0.71 3hpyD1 LEU 282 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.72 3hpyD1 SER 283 H -0.13 0.21 0.19 -0.55 8.46 8.18 3hpyD1 SER 283 HA 0.15 0.27 1.02 -0.75 4.49 5.17 3hpyD1 SER 283 HB2 -0.02 -0.03 -0.03 -0.04 3.95 3.83 3hpyD1 SER 283 HB3 0.08 -0.07 -0.05 -0.04 3.93 3.84 3hpyD1 TRP 284 H 0.32 0.48 0.36 -0.55 7.97 8.58 3hpyD1 TRP 284 HA 0.01 0.15 0.92 -0.75 4.62 4.95 3hpyD1 TRP 284 HB2 0.01 -0.03 0.11 -0.04 3.23 3.28 3hpyD1 TRP 284 HB3 0.02 0.09 -0.07 -0.04 3.23 3.22 3hpyD1 TRP 284 HD1 -0.16 0.03 -0.24 -0.04 7.22 6.81 3hpyD1 TRP 284 HE1 -0.18 -0.05 -0.15 -0.04 10.20 9.79 3hpyD1 TRP 284 HE3 -0.01 0.04 -0.05 -0.04 7.59 7.53 3hpyD1 TRP 284 HZ2 -0.11 0.15 -0.21 -0.04 7.44 7.23 3hpyD1 TRP 284 HZ3 0.04 -0.00 -0.17 -0.04 7.13 6.95 3hpyD1 TRP 284 HH2 0.09 0.02 -0.07 -0.04 7.19 7.19 3hpyD1 THR 285 H 0.12 0.17 0.09 -0.55 8.28 8.11 3hpyD1 THR 285 HA 0.16 0.07 0.47 -0.75 4.39 4.35 3hpyD1 THR 285 HB 0.12 -0.06 0.04 -0.04 4.32 4.38 3hpyD1 THR 285 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 3hpyD1 TYR 286 H 0.26 0.18 0.08 -0.55 8.29 8.26 3hpyD1 TYR 286 HA 0.13 0.11 0.33 -0.75 4.56 4.37 3hpyD1 TYR 286 HB2 0.02 0.28 0.17 -0.04 3.06 3.49 3hpyD1 TYR 286 HB3 0.02 -0.13 0.07 -0.04 2.98 2.90 3hpyD1 TYR 286 HD2 -0.09 0.03 -0.05 -0.04 7.15 7.00 3hpyD1 TYR 286 HE2 -0.22 0.01 -0.01 -0.04 6.85 6.60 3hpyD1 ASP 287 H 0.21 0.05 -0.15 -0.55 8.40 7.96 3hpyD1 ASP 287 HA 0.11 0.09 0.37 -0.75 4.63 4.44 3hpyD1 ASP 287 HB2 0.08 0.06 0.02 -0.04 2.71 2.84 3hpyD1 ASP 287 HB3 0.12 0.01 0.09 -0.04 2.70 2.87 3hpyD1 ASN 288 H 0.17 0.23 -0.56 -0.55 8.53 7.82 3hpyD1 ASN 288 HA 0.13 0.14 0.62 -0.75 4.76 4.89 3hpyD1 ASN 288 HB2 0.15 -0.08 0.04 -0.04 2.88 2.95 3hpyD1 ASN 288 HB3 0.35 0.04 0.07 -0.04 2.79 3.20 3hpyD1 ASN 288 HD21 0.36 0.08 -0.00 -0.04 7.03 7.43 3hpyD1 ASN 288 HD22 0.71 -0.01 0.02 -0.04 7.74 8.42 3hpyD1 PHE 289 H 0.17 0.49 -0.45 -0.55 8.34 7.99 3hpyD1 PHE 289 HA -0.06 0.02 0.51 -0.75 4.62 4.33 3hpyD1 PHE 289 HB2 -0.27 0.42 0.21 -0.04 3.15 3.47 3hpyD1 PHE 289 HB3 -0.22 -0.03 0.12 -0.04 3.06 2.89 3hpyD1 PHE 289 HD2 -0.07 -0.00 -0.08 -0.04 7.28 7.09 3hpyD1 PHE 289 HE2 0.09 -0.02 -0.08 -0.04 7.38 7.33 3hpyD1 PHE 289 HZ 0.06 0.03 -0.08 -0.04 7.32 7.29 3hpyD1 ALA 290 H 0.09 0.19 -0.09 -0.55 8.40 8.04 3hpyD1 ALA 290 HA -0.05 0.05 0.41 -0.75 4.34 3.99 3hpyD1 ALA 290 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3hpyD1 GLN 291 H 0.03 0.13 -0.43 -0.55 8.47 7.66 3hpyD1 GLN 291 HA -0.04 0.35 0.31 -0.75 4.36 4.23 3hpyD1 GLN 291 HB2 0.07 -0.05 0.03 -0.04 2.15 2.16 3hpyD1 GLN 291 HB3 0.32 0.01 -0.02 -0.04 2.02 2.29 3hpyD1 GLN 291 HG2 0.40 -0.07 -0.04 -0.04 2.40 2.65 3hpyD1 GLN 291 HG3 -0.15 0.21 0.09 -0.04 2.39 2.50 3hpyD1 GLN 291 HE21 -0.04 -0.06 -0.01 -0.04 6.97 6.82 3hpyD1 GLN 291 HE22 -0.41 0.15 0.01 -0.04 7.69 7.40 3hpyD1 GLY 292 H -0.19 0.14 -0.41 -0.55 8.43 7.42 3hpyD1 GLY 292 HA2 -1.57 -0.14 0.37 -0.51 4.01 2.15 3hpyD1 GLY 292 HA3 -0.76 -0.01 0.32 -0.51 4.01 3.05 3hpyD1 LEU 293 H -0.37 0.36 -0.02 -0.55 8.37 7.80 3hpyD1 LEU 293 HA -0.13 -0.03 0.37 -0.75 4.35 3.81 3hpyD1 LEU 293 HB2 -0.23 -0.04 0.05 -0.04 1.64 1.39 3hpyD1 LEU 293 HB3 -0.09 0.03 -0.11 -0.04 1.64 1.43 3hpyD1 LEU 293 HG -0.08 -0.06 -0.08 -0.04 1.64 1.38 3hpyD1 LEU 293 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 3hpyD1 LEU 293 HD23 0.09 0.00 -0.07 -0.04 0.89 0.88 3hpyD1 ASP 294 H -0.12 0.61 -0.21 -0.55 8.40 8.14 3hpyD1 ASP 294 HA -0.08 0.38 1.02 -0.75 4.63 5.20 3hpyD1 ASP 294 HB2 -0.07 -0.04 -0.13 -0.04 2.71 2.43 3hpyD1 ASP 294 HB3 -0.06 -0.14 0.13 -0.04 2.70 2.60 3hpyD1 TYR 295 H 0.05 0.25 -0.45 -0.55 8.29 7.59 3hpyD1 TYR 295 HA -0.03 0.10 0.34 -0.75 4.56 4.21 3hpyD1 TYR 295 HB2 -0.07 -0.03 -0.39 -0.04 3.06 2.54 3hpyD1 TYR 295 HB3 -0.08 -0.09 -0.12 -0.04 2.98 2.65 3hpyD1 TYR 295 HD2 0.05 0.04 -0.08 -0.04 7.15 7.12 3hpyD1 TYR 295 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.80 3hpyD1 PRO 296 HA -0.13 0.07 0.29 -0.51 4.44 4.15 3hpyD1 PRO 296 HB2 -0.01 0.05 -0.07 -0.04 2.28 2.21 3hpyD1 PRO 296 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 3hpyD1 PRO 296 HG2 -0.02 0.08 0.02 -0.04 2.03 2.07 3hpyD1 PRO 296 HG3 -0.01 -0.10 0.10 -0.04 2.03 1.98 3hpyD1 PRO 296 HD2 -0.01 0.18 -0.17 -0.04 3.68 3.64 3hpyD1 PRO 296 HD3 0.08 -0.02 0.02 -0.04 3.65 3.69 3hpyD1 GLN 297 H -0.06 0.09 -0.44 -0.55 8.47 7.51 3hpyD1 GLN 297 HA -0.05 0.25 0.83 -0.75 4.36 4.63 3hpyD1 GLN 297 HB2 -0.02 -0.00 -0.02 -0.04 2.15 2.06 3hpyD1 GLN 297 HB3 -0.03 -0.05 -0.13 -0.04 2.02 1.78 3hpyD1 GLN 297 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 3hpyD1 GLN 297 HG3 -0.03 0.05 -0.01 -0.04 2.39 2.35 3hpyD1 GLN 297 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 3hpyD1 GLN 297 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62