============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TRP 12 1.040 14.674 51.349 8.459 -99.200 -91.000 TRP6 12 1.020 16.160 49.510 8.425 -99.200 -91.000 PHE 22 1.000 3.190 34.594 13.851 -99.200 -91.000 TRP 30 1.040 3.982 32.616 8.500 -99.200 -91.000 TRP6 30 1.020 6.197 33.365 8.844 -99.200 -91.000 PHE 32 1.000 1.925 27.914 9.902 -99.200 -91.000 TYR 37 0.840 15.418 20.820 10.277 -99.200 -91.000 TRP 40 1.040 12.748 18.320 15.476 -99.200 -91.000 TRP6 40 1.020 14.969 18.705 16.193 -99.200 -91.000 TRP 42 1.040 10.239 20.470 11.080 -99.200 -91.000 TRP6 42 1.020 10.817 21.578 13.088 -99.200 -91.000 HIS 63 0.900 7.986 10.915 14.995 -99.200 -91.000 PHE 67 1.000 18.377 9.839 12.289 -99.200 -91.000 TRP 68 1.040 22.561 11.797 6.476 -99.200 -91.000 TRP6 68 1.020 23.237 10.226 4.841 -99.200 -91.000 TYR 79 0.840 16.924 6.510 13.834 -99.200 -91.000 TYR 82 0.840 12.586 7.450 20.817 -99.200 -91.000 TYR 83 0.840 10.856 13.878 23.159 -99.200 -91.000 TYR 96 0.840 22.167 41.856 1.497 -99.200 -91.000 TYR 98 0.840 15.766 45.253 13.524 -99.200 -91.000 TYR 99 0.840 15.531 39.422 8.358 -99.200 -91.000 PHE 109 1.000 17.808 25.066 30.562 -99.200 -91.000 PHE 116 1.000 13.173 35.901 14.156 -99.200 -91.000 TRP 117 1.040 15.767 28.728 12.537 -99.200 -91.000 TRP6 117 1.020 16.626 27.110 11.043 -99.200 -91.000 TYR 118 0.840 16.102 26.467 6.638 -99.200 -91.000 TYR 133 0.840 22.667 26.073 5.357 -99.200 -91.000 HIS 152 0.900 21.562 36.154 20.659 -99.200 -91.000 HIS 155 0.900 24.607 27.048 12.662 -99.200 -91.000 TRP 166 1.040 28.265 21.498 6.632 -99.200 -91.000 TRP6 166 1.020 26.408 22.770 7.354 -99.200 -91.000 PHE 171 1.000 35.676 26.966 11.014 -99.200 -91.000 HIS 176 0.900 28.787 31.248 20.441 -99.200 -91.000 TYR 179 0.840 22.989 39.250 26.003 -99.200 -91.000 HIS 180 0.900 23.949 35.755 32.497 -99.200 -91.000 PHE 183 1.000 15.526 38.670 28.752 -99.200 -91.000 PHE 189 1.000 4.795 36.501 24.527 -99.200 -91.000 HIS 190 0.900 12.140 39.031 27.941 -99.200 -91.000 TYR 192 0.840 14.785 36.749 22.248 -99.200 -91.000 TRP 203 1.040 22.662 37.699 15.763 -99.200 -91.000 TRP6 203 1.020 24.717 37.759 14.582 -99.200 -91.000 TYR 204 0.840 20.229 45.551 17.078 -99.200 -91.000 TYR 217 0.840 32.491 32.772 4.725 -99.200 -91.000 TRP 218 1.040 26.084 33.589 7.287 -99.200 -91.000 TRP6 218 1.020 28.283 34.103 7.995 -99.200 -91.000 HIS 219 0.900 27.049 38.710 1.522 -99.200 -91.000 HIS 233 0.900 14.241 14.910 26.462 -99.200 -91.000 TRP 236 1.040 26.811 18.053 17.380 -99.200 -91.000 TRP6 236 1.020 25.373 18.976 15.750 -99.200 -91.000 PHE 241 1.000 20.809 18.521 17.830 -99.200 -91.000 TYR 242 0.840 23.281 10.056 14.938 -99.200 -91.000 PHE 252 1.000 9.345 17.297 26.171 -99.200 -91.000 TYR 259 0.840 6.330 41.975 17.558 -99.200 -91.000 TRP 263 1.040 10.031 47.307 9.491 -99.200 -91.000 TRP6 263 1.020 10.146 46.331 11.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dypA1 SER 27 HA 0.07 -0.02 0.07 -0.75 4.49 3.86 1dypA1 SER 27 HB2 0.03 0.01 0.05 -0.04 3.95 4.00 1dypA1 SER 27 HB3 0.03 -0.04 0.03 -0.04 3.93 3.90 1dypA1 GLN 29 HA -0.34 -0.11 -0.02 -0.75 4.36 3.14 1dypA1 GLN 29 HB2 -0.19 -0.04 0.10 -0.04 2.15 1.98 1dypA1 GLN 29 HB3 -0.35 -0.03 -0.01 -0.04 2.02 1.60 1dypA1 GLN 29 HG2 -0.00 0.49 0.86 -0.04 2.40 3.70 1dypA1 GLN 29 HG3 -0.04 -0.06 0.12 -0.04 2.39 2.36 1dypA1 GLN 29 HE21 0.17 0.32 0.10 -0.04 6.97 7.52 1dypA1 GLN 29 HE22 0.12 0.20 -0.15 -0.04 7.69 7.81 1dypA1 PRO 30 HA -1.49 0.16 0.40 -0.51 4.44 3.00 1dypA1 PRO 30 HB2 -1.64 -0.09 -0.08 -0.04 2.28 0.42 1dypA1 PRO 30 HB3 -1.99 0.05 -0.04 -0.04 2.02 0.00 1dypA1 PRO 30 HG2 -1.89 -0.04 -0.05 -0.04 2.03 0.01 1dypA1 PRO 30 HG3 -2.43 -0.02 -0.09 -0.04 2.03 -0.55 1dypA1 PRO 30 HD2 -0.94 0.10 0.06 -0.04 3.68 2.86 1dypA1 PRO 30 HD3 -2.40 0.09 -0.04 -0.04 3.65 1.26 1dypA1 PRO 31 HA -0.33 0.16 0.37 -0.51 4.44 4.14 1dypA1 PRO 31 HB2 -0.22 0.04 -0.04 -0.04 2.28 2.01 1dypA1 PRO 31 HB3 -0.15 0.05 0.05 -0.04 2.02 1.93 1dypA1 PRO 31 HG2 -0.52 -0.01 -0.06 -0.04 2.03 1.40 1dypA1 PRO 31 HG3 -0.03 0.02 -0.04 -0.04 2.03 1.93 1dypA1 PRO 31 HD2 -0.51 0.05 0.11 -0.04 3.68 3.28 1dypA1 PRO 31 HD3 -0.20 0.20 0.11 -0.04 3.65 3.72 1dypA1 ILE 32 H -1.01 0.02 -0.44 -0.55 8.25 6.27 1dypA1 ILE 32 HA -0.36 0.21 0.57 -0.75 4.18 3.85 1dypA1 ILE 32 HB -0.33 -0.00 0.03 -0.04 1.89 1.54 1dypA1 ILE 32 HG12 -1.65 -0.06 -0.15 -0.04 1.49 -0.40 1dypA1 ILE 32 HG13 -0.93 0.04 -0.46 -0.04 1.21 -0.18 1dypA1 ILE 32 HG23 -0.93 0.00 -0.14 -0.04 0.93 -0.19 1dypA1 ILE 32 HD13 -0.36 -0.01 -0.11 -0.04 0.88 0.37 1dypA1 ALA 33 H -0.64 0.41 -0.49 -0.55 8.40 7.14 1dypA1 ALA 33 HA -0.14 -0.10 0.32 -0.75 4.34 3.66 1dypA1 ALA 33 HB3 -0.38 0.01 -0.04 -0.04 1.41 0.96 1dypA1 LYS 34 H 0.10 0.01 0.14 -0.55 8.42 8.12 1dypA1 LYS 34 HA -0.03 0.19 0.64 -0.75 4.32 4.37 1dypA1 LYS 34 HB2 0.05 -0.06 -0.01 -0.04 1.87 1.81 1dypA1 LYS 34 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1dypA1 LYS 34 HG2 0.01 0.04 -0.03 -0.04 1.46 1.43 1dypA1 LYS 34 HG3 0.04 0.09 0.03 -0.04 1.46 1.58 1dypA1 LYS 34 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1dypA1 LYS 34 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1dypA1 LYS 34 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 1dypA1 LYS 34 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1dypA1 PRO 35 HA -0.01 0.02 0.44 -0.51 4.44 4.38 1dypA1 PRO 35 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.33 1dypA1 PRO 35 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1dypA1 PRO 35 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1dypA1 PRO 35 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 1dypA1 PRO 35 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1dypA1 PRO 35 HD3 -0.02 0.20 0.21 -0.04 3.65 3.99 1dypA1 GLY 36 H 0.00 0.15 0.20 -0.55 8.43 8.24 1dypA1 GLY 36 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1dypA1 GLY 36 HA3 0.00 0.12 0.67 -0.51 4.01 4.29 1dypA1 GLU 37 H 0.04 0.41 -0.07 -0.55 8.60 8.44 1dypA1 GLU 37 HA -0.00 0.17 0.78 -0.75 4.29 4.47 1dypA1 GLU 37 HB2 0.23 0.01 -0.01 -0.04 2.09 2.28 1dypA1 GLU 37 HB3 0.08 -0.06 0.02 -0.04 1.99 2.00 1dypA1 GLU 37 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1dypA1 GLU 37 HG3 0.06 0.18 -0.25 -0.04 2.34 2.29 1dypA1 THR 38 H -0.08 0.25 0.17 -0.55 8.28 8.06 1dypA1 THR 38 HA 0.11 0.21 0.88 -0.75 4.39 4.84 1dypA1 THR 38 HB -0.04 -0.04 0.12 -0.04 4.32 4.32 1dypA1 THR 38 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1dypA1 TRP 39 H 0.29 0.30 0.13 -0.55 7.97 8.15 1dypA1 TRP 39 HA 0.02 0.13 0.95 -0.75 4.62 4.97 1dypA1 TRP 39 HB2 -0.25 0.07 -0.04 -0.04 3.23 2.98 1dypA1 TRP 39 HB3 0.00 -0.04 -0.17 -0.04 3.23 2.99 1dypA1 TRP 39 HD1 -0.15 0.01 -0.37 -0.04 7.22 6.66 1dypA1 TRP 39 HE1 -0.14 -0.02 -0.12 -0.04 10.20 9.88 1dypA1 TRP 39 HE3 0.12 -0.04 -0.44 -0.04 7.59 7.19 1dypA1 TRP 39 HZ2 -0.10 0.06 -0.12 -0.04 7.44 7.24 1dypA1 TRP 39 HZ3 0.13 -0.02 -0.06 -0.04 7.13 7.13 1dypA1 TRP 39 HH2 0.02 0.03 -0.10 -0.04 7.19 7.10 1dypA1 ILE 40 H 0.29 0.58 0.23 -0.55 8.25 8.80 1dypA1 ILE 40 HA 0.24 0.21 1.04 -0.75 4.18 4.92 1dypA1 ILE 40 HB 0.10 0.00 0.13 -0.04 1.89 2.08 1dypA1 ILE 40 HG12 0.08 0.07 -0.14 -0.04 1.49 1.45 1dypA1 ILE 40 HG13 0.06 -0.04 -0.24 -0.04 1.21 0.94 1dypA1 ILE 40 HG23 0.06 0.04 -0.08 -0.04 0.93 0.90 1dypA1 ILE 40 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1dypA1 LEU 41 H 0.20 0.18 0.13 -0.55 8.37 8.33 1dypA1 LEU 41 HA -0.33 0.19 0.55 -0.75 4.35 4.00 1dypA1 LEU 41 HB2 -0.06 0.05 0.07 -0.04 1.64 1.67 1dypA1 LEU 41 HB3 -0.07 -0.05 0.08 -0.04 1.64 1.56 1dypA1 LEU 41 HG -0.31 0.01 -0.25 -0.04 1.64 1.04 1dypA1 LEU 41 HD13 -1.04 0.04 -0.06 -0.04 0.93 -0.17 1dypA1 LEU 41 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 1dypA1 GLN 42 H -0.22 0.92 0.33 -0.55 8.47 8.95 1dypA1 GLN 42 HA -0.07 0.08 0.73 -0.75 4.36 4.35 1dypA1 GLN 42 HB2 -0.12 0.01 0.09 -0.04 2.15 2.10 1dypA1 GLN 42 HB3 -0.08 -0.05 0.00 -0.04 2.02 1.85 1dypA1 GLN 42 HG2 -0.01 0.05 -0.17 -0.04 2.40 2.23 1dypA1 GLN 42 HG3 -0.04 0.04 -0.17 -0.04 2.39 2.18 1dypA1 GLN 42 HE21 0.03 -0.06 -0.10 -0.04 6.97 6.80 1dypA1 GLN 42 HE22 0.07 0.41 -0.19 -0.04 7.69 7.94 1dypA1 ALA 43 H -0.09 0.27 0.08 -0.55 8.40 8.12 1dypA1 ALA 43 HA -0.12 0.08 0.33 -0.75 4.34 3.87 1dypA1 ALA 43 HB3 -0.08 0.01 0.09 -0.04 1.41 1.39 1dypA1 LYS 44 H -0.12 0.06 -0.21 -0.55 8.42 7.60 1dypA1 LYS 44 HA -0.23 0.09 0.46 -0.75 4.32 3.89 1dypA1 LYS 44 HB2 -0.14 0.02 0.00 -0.04 1.87 1.71 1dypA1 LYS 44 HB3 -0.21 0.01 0.14 -0.04 1.79 1.68 1dypA1 LYS 44 HG2 -0.14 0.02 0.03 -0.04 1.46 1.33 1dypA1 LYS 44 HG3 -0.11 -0.07 0.04 -0.04 1.46 1.28 1dypA1 LYS 44 HD2 -0.10 0.02 0.02 -0.04 1.69 1.59 1dypA1 LYS 44 HD3 -0.12 0.03 0.04 -0.04 1.68 1.58 1dypA1 LYS 44 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.87 1dypA1 LYS 44 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 1dypA1 ARG 45 H -0.16 0.44 -0.44 -0.55 8.46 7.75 1dypA1 ARG 45 HA -0.33 0.19 0.79 -0.75 4.34 4.24 1dypA1 ARG 45 HB2 -0.06 -0.03 -0.02 -0.04 1.90 1.74 1dypA1 ARG 45 HB3 0.07 -0.00 0.12 -0.04 1.80 1.95 1dypA1 ARG 45 HG2 -0.14 0.08 -0.03 -0.04 1.67 1.53 1dypA1 ARG 45 HG3 -0.15 -0.13 -0.48 -0.04 1.67 0.88 1dypA1 ARG 45 HD2 0.13 0.01 -0.14 -0.04 3.22 3.19 1dypA1 ARG 45 HD3 -0.02 0.08 -0.36 -0.04 3.22 2.88 1dypA1 SER 46 H -0.14 0.44 -0.08 -0.55 8.46 8.14 1dypA1 SER 46 HA 0.00 0.24 0.78 -0.75 4.49 4.76 1dypA1 SER 46 HB2 -0.17 -0.03 0.04 -0.04 3.95 3.75 1dypA1 SER 46 HB3 -0.22 0.01 0.12 -0.04 3.93 3.79 1dypA1 ASP 47 H -0.08 0.74 0.36 -0.55 8.40 8.87 1dypA1 ASP 47 HA -0.13 0.04 0.69 -0.75 4.63 4.47 1dypA1 ASP 47 HB2 0.33 0.11 -0.33 -0.04 2.71 2.78 1dypA1 ASP 47 HB3 -1.22 0.03 0.00 -0.04 2.70 1.47 1dypA1 GLU 48 H -0.15 0.11 0.19 -0.55 8.60 8.20 1dypA1 GLU 48 HA -0.01 0.19 0.86 -0.75 4.29 4.58 1dypA1 GLU 48 HB2 -0.04 -0.11 0.08 -0.04 2.09 1.98 1dypA1 GLU 48 HB3 -0.01 0.11 0.16 -0.04 1.99 2.21 1dypA1 GLU 48 HG2 -0.10 -0.07 -0.04 -0.04 2.34 2.09 1dypA1 GLU 48 HG3 -0.07 0.00 0.01 -0.04 2.34 2.24 1dypA1 PHE 49 H -0.37 -0.10 -0.15 -0.55 8.34 7.16 1dypA1 PHE 49 HA 0.06 -0.01 0.25 -0.75 4.62 4.16 1dypA1 PHE 49 HB2 -0.00 0.50 -0.33 -0.04 3.15 3.28 1dypA1 PHE 49 HB3 -0.01 -0.09 -0.22 -0.04 3.06 2.70 1dypA1 PHE 49 HD2 -0.01 0.10 -0.33 -0.04 7.28 6.99 1dypA1 PHE 49 HE2 -0.37 -0.02 -0.17 -0.04 7.38 6.77 1dypA1 PHE 49 HZ -0.75 0.03 -0.13 -0.04 7.32 6.43 1dypA1 ASN 50 H 0.07 -0.03 -0.02 -0.55 8.53 8.01 1dypA1 ASN 50 HA 0.06 0.11 0.62 -0.75 4.76 4.79 1dypA1 ASN 50 HB2 0.04 -0.06 0.03 -0.04 2.88 2.84 1dypA1 ASN 50 HB3 0.03 -0.00 0.03 -0.04 2.79 2.80 1dypA1 ASN 50 HD21 -0.00 0.06 -0.04 -0.04 7.03 7.01 1dypA1 ASN 50 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 1dypA1 VAL 51 H 0.12 0.04 0.03 -0.55 8.24 7.88 1dypA1 VAL 51 HA 0.06 0.24 0.68 -0.75 4.13 4.36 1dypA1 VAL 51 HB 0.07 0.03 -0.00 -0.04 2.12 2.18 1dypA1 VAL 51 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 1dypA1 VAL 51 HG23 0.09 -0.03 -0.19 -0.04 0.95 0.78 1dypA1 LYS 52 H 0.06 0.21 0.08 -0.55 8.42 8.21 1dypA1 LYS 52 HA 0.15 0.14 0.61 -0.75 4.32 4.47 1dypA1 LYS 52 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 1dypA1 LYS 52 HB3 -0.04 -0.02 0.21 -0.04 1.79 1.90 1dypA1 LYS 52 HG2 -0.26 -0.08 -0.20 -0.04 1.46 0.89 1dypA1 LYS 52 HG3 -0.82 0.04 -0.11 -0.04 1.46 0.53 1dypA1 LYS 52 HD2 -0.37 0.05 -0.01 -0.04 1.69 1.32 1dypA1 LYS 52 HD3 -0.22 -0.07 0.04 -0.04 1.68 1.39 1dypA1 LYS 52 HE2 -0.51 -0.14 -0.01 -0.04 2.99 2.29 1dypA1 LYS 52 HE3 -1.46 -0.01 -0.02 -0.04 2.99 1.47 1dypA1 ASP 53 H 0.50 0.27 0.06 -0.55 8.40 8.69 1dypA1 ASP 53 HA 0.23 0.13 0.79 -0.75 4.63 5.02 1dypA1 ASP 53 HB2 0.23 0.05 0.00 -0.04 2.71 2.95 1dypA1 ASP 53 HB3 0.45 0.07 0.22 -0.04 2.70 3.40 1dypA1 ALA 54 H 0.25 0.27 0.15 -0.55 8.40 8.53 1dypA1 ALA 54 HA 0.36 0.32 0.54 -0.75 4.34 4.81 1dypA1 ALA 54 HB3 0.22 0.01 0.11 -0.04 1.41 1.71 1dypA1 THR 55 H 0.10 -0.05 -0.28 -0.55 8.28 7.51 1dypA1 THR 55 HA 0.01 0.16 0.59 -0.75 4.39 4.39 1dypA1 THR 55 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 1dypA1 THR 55 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1dypA1 LYS 56 H -0.02 -0.03 -0.16 -0.55 8.42 7.66 1dypA1 LYS 56 HA -0.31 0.10 0.63 -0.75 4.32 3.98 1dypA1 LYS 56 HB2 -0.21 -0.09 0.08 -0.04 1.87 1.61 1dypA1 LYS 56 HB3 -0.28 0.02 0.14 -0.04 1.79 1.62 1dypA1 LYS 56 HG2 -1.69 0.02 -0.15 -0.04 1.46 -0.41 1dypA1 LYS 56 HG3 -0.59 0.03 0.14 -0.04 1.46 1.00 1dypA1 LYS 56 HD2 -0.07 -0.12 -0.01 -0.04 1.69 1.46 1dypA1 LYS 56 HD3 -0.39 0.07 -0.10 -0.04 1.68 1.22 1dypA1 LYS 56 HE2 -0.20 -0.03 0.04 -0.04 2.99 2.75 1dypA1 LYS 56 HE3 -0.12 -0.16 0.04 -0.04 2.99 2.71 1dypA1 TRP 57 H 0.01 0.41 0.10 -0.55 7.97 7.94 1dypA1 TRP 57 HA -0.23 0.30 0.98 -0.75 4.62 4.91 1dypA1 TRP 57 HB2 -1.24 -0.04 -0.10 -0.04 3.23 1.80 1dypA1 TRP 57 HB3 -0.75 -0.03 -0.20 -0.04 3.23 2.21 1dypA1 TRP 57 HD1 0.17 0.00 0.07 -0.04 7.22 7.41 1dypA1 TRP 57 HE1 0.00 -0.06 -0.08 -0.04 10.20 10.02 1dypA1 TRP 57 HE3 -0.12 -0.07 -0.70 -0.04 7.59 6.66 1dypA1 TRP 57 HZ2 -0.07 -0.06 -0.35 -0.04 7.44 6.93 1dypA1 TRP 57 HZ3 0.03 0.23 -0.10 -0.04 7.13 7.26 1dypA1 TRP 57 HH2 0.10 0.04 -0.21 -0.04 7.19 7.07 1dypA1 ASN 58 H -0.05 0.84 0.22 -0.55 8.53 9.00 1dypA1 ASN 58 HA -0.03 0.11 0.72 -0.75 4.76 4.81 1dypA1 ASN 58 HB2 -0.03 0.09 0.02 -0.04 2.88 2.91 1dypA1 ASN 58 HB3 -0.03 0.03 0.17 -0.04 2.79 2.92 1dypA1 ASN 58 HD21 0.05 0.02 -0.07 -0.04 7.03 6.99 1dypA1 ASN 58 HD22 0.01 0.07 -0.04 -0.04 7.74 7.74 1dypA1 PHE 59 H 0.14 0.20 0.06 -0.55 8.34 8.18 1dypA1 PHE 59 HA 0.01 0.42 0.79 -0.75 4.62 5.09 1dypA1 PHE 59 HB2 0.07 -0.06 0.11 -0.04 3.15 3.22 1dypA1 PHE 59 HB3 0.04 0.05 0.27 -0.04 3.06 3.38 1dypA1 PHE 59 HD2 0.03 0.12 0.01 -0.04 7.28 7.40 1dypA1 PHE 59 HE2 -0.02 -0.07 -0.39 -0.04 7.38 6.86 1dypA1 PHE 59 HZ 0.14 -0.11 -0.12 -0.04 7.32 7.19 1dypA1 GLN 60 H 0.09 0.08 -0.53 -0.55 8.47 7.57 1dypA1 GLN 60 HA 0.20 0.09 0.38 -0.75 4.36 4.28 1dypA1 GLN 60 HB2 0.17 -0.04 -0.23 -0.04 2.15 2.02 1dypA1 GLN 60 HB3 0.14 -0.03 0.09 -0.04 2.02 2.18 1dypA1 GLN 60 HG2 0.18 0.07 -0.04 -0.04 2.40 2.57 1dypA1 GLN 60 HG3 0.24 0.12 -0.19 -0.04 2.39 2.52 1dypA1 GLN 60 HE21 0.09 -0.04 0.05 -0.04 6.97 7.02 1dypA1 GLN 60 HE22 0.11 0.04 0.03 -0.04 7.69 7.82 1dypA1 THR 61 H -0.07 0.13 -0.15 -0.55 8.28 7.64 1dypA1 THR 61 HA 0.11 0.09 0.46 -0.75 4.39 4.30 1dypA1 THR 61 HB 0.18 -0.08 0.12 -0.04 4.32 4.50 1dypA1 THR 61 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1dypA1 GLU 62 H 0.25 0.10 0.10 -0.55 8.60 8.49 1dypA1 GLU 62 HA 0.21 0.01 0.43 -0.75 4.29 4.19 1dypA1 GLU 62 HB2 0.19 0.01 0.10 -0.04 2.09 2.35 1dypA1 GLU 62 HB3 0.19 -0.02 0.13 -0.04 1.99 2.24 1dypA1 GLU 62 HG2 0.50 0.08 -0.33 -0.04 2.34 2.54 1dypA1 GLU 62 HG3 0.27 -0.00 -0.05 -0.04 2.34 2.52 1dypA1 ASN 63 H 0.16 0.05 0.19 -0.55 8.53 8.39 1dypA1 ASN 63 HA -0.09 0.14 0.73 -0.75 4.76 4.79 1dypA1 ASN 63 HB2 0.01 -0.05 0.13 -0.04 2.88 2.93 1dypA1 ASN 63 HB3 -0.20 0.17 0.11 -0.04 2.79 2.83 1dypA1 ASN 63 HD21 0.08 0.04 0.06 -0.04 7.03 7.17 1dypA1 ASN 63 HD22 0.06 -0.03 0.07 -0.04 7.74 7.79 1dypA1 TYR 64 H -0.75 0.37 0.23 -0.55 8.29 7.59 1dypA1 TYR 64 HA -0.18 0.08 0.48 -0.75 4.56 4.19 1dypA1 TYR 64 HB2 -0.07 -0.12 0.14 -0.04 3.06 2.97 1dypA1 TYR 64 HB3 0.01 0.13 -0.02 -0.04 2.98 3.06 1dypA1 TYR 64 HD2 0.14 0.00 -0.40 -0.04 7.15 6.85 1dypA1 TYR 64 HE2 0.62 0.01 -0.16 -0.04 6.85 7.27 1dypA1 GLY 65 H -0.05 0.09 0.18 -0.55 8.43 8.10 1dypA1 GLY 65 HA2 -0.08 -0.04 0.38 -0.51 4.01 3.76 1dypA1 GLY 65 HA3 -1.41 0.05 0.49 -0.51 4.01 2.63 1dypA1 VAL 66 H -0.64 0.10 0.06 -0.55 8.24 7.21 1dypA1 VAL 66 HA -0.10 0.27 0.89 -0.75 4.13 4.44 1dypA1 VAL 66 HB 0.08 0.01 0.14 -0.04 2.12 2.30 1dypA1 VAL 66 HG13 0.11 -0.08 -0.51 -0.04 0.97 0.45 1dypA1 VAL 66 HG23 0.27 0.00 -0.09 -0.04 0.95 1.09 1dypA1 TRP 67 H -0.91 0.42 -0.08 -0.55 7.97 6.85 1dypA1 TRP 67 HA 0.01 0.24 0.70 -0.75 4.62 4.82 1dypA1 TRP 67 HB2 -0.17 0.03 -0.07 -0.04 3.23 2.97 1dypA1 TRP 67 HB3 -0.10 -0.01 -0.16 -0.04 3.23 2.91 1dypA1 TRP 67 HD1 -1.17 -0.02 -0.49 -0.04 7.22 5.49 1dypA1 TRP 67 HE1 -2.28 0.01 -0.20 -0.04 10.20 7.68 1dypA1 TRP 67 HE3 -0.16 0.12 -0.20 -0.04 7.59 7.31 1dypA1 TRP 67 HZ2 0.19 0.06 -0.13 -0.04 7.44 7.52 1dypA1 TRP 67 HZ3 -0.44 0.17 0.04 -0.04 7.13 6.86 1dypA1 TRP 67 HH2 0.08 0.08 -0.01 -0.04 7.19 7.30 1dypA1 SER 68 H 0.12 0.37 0.34 -0.55 8.46 8.74 1dypA1 SER 68 HA -0.31 0.14 0.91 -0.75 4.49 4.48 1dypA1 SER 68 HB2 -0.22 -0.01 0.00 -0.04 3.95 3.69 1dypA1 SER 68 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 1dypA1 TRP 69 H -0.05 0.15 0.10 -0.55 7.97 7.62 1dypA1 TRP 69 HA 0.16 0.23 0.65 -0.75 4.62 4.90 1dypA1 TRP 69 HB2 0.10 0.03 -0.02 -0.04 3.23 3.30 1dypA1 TRP 69 HB3 0.14 0.04 -0.04 -0.04 3.23 3.32 1dypA1 TRP 69 HD1 0.04 0.22 -0.44 -0.04 7.22 7.00 1dypA1 TRP 69 HE1 -0.46 0.13 -0.10 -0.04 10.20 9.73 1dypA1 TRP 69 HE3 0.17 0.08 -0.63 -0.04 7.59 7.17 1dypA1 TRP 69 HZ2 0.31 -0.00 -0.19 -0.04 7.44 7.51 1dypA1 TRP 69 HZ3 0.05 0.11 -0.16 -0.04 7.13 7.09 1dypA1 TRP 69 HH2 0.34 -0.03 -0.30 -0.04 7.19 7.16 1dypA1 LYS 70 H 0.32 0.61 0.37 -0.55 8.42 9.17 1dypA1 LYS 70 HA 0.14 0.13 0.89 -0.75 4.32 4.72 1dypA1 LYS 70 HB2 0.09 0.04 0.10 -0.04 1.87 2.06 1dypA1 LYS 70 HB3 0.06 -0.13 0.05 -0.04 1.79 1.73 1dypA1 LYS 70 HG2 0.01 0.06 -0.48 -0.04 1.46 1.02 1dypA1 LYS 70 HG3 -0.03 -0.00 -0.09 -0.04 1.46 1.30 1dypA1 LYS 70 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 1dypA1 LYS 70 HD3 0.06 0.20 0.14 -0.04 1.68 2.03 1dypA1 LYS 70 HE2 -0.14 0.02 -0.13 -0.04 2.99 2.69 1dypA1 LYS 70 HE3 -0.13 -0.01 -0.08 -0.04 2.99 2.73 1dypA1 ASN 71 H 0.12 0.16 0.15 -0.55 8.53 8.41 1dypA1 ASN 71 HA 0.15 0.30 0.47 -0.75 4.76 4.93 1dypA1 ASN 71 HB2 0.13 0.01 0.07 -0.04 2.88 3.05 1dypA1 ASN 71 HB3 0.07 -0.05 0.13 -0.04 2.79 2.89 1dypA1 ASN 71 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1dypA1 ASN 71 HD22 0.04 -0.03 -0.05 -0.04 7.74 7.66 1dypA1 GLU 72 H 0.05 0.03 -0.22 -0.55 8.60 7.91 1dypA1 GLU 72 HA -0.01 0.14 0.42 -0.75 4.29 4.08 1dypA1 GLU 72 HB2 0.01 0.02 0.08 -0.04 2.09 2.15 1dypA1 GLU 72 HB3 0.02 -0.05 0.07 -0.04 1.99 1.98 1dypA1 GLU 72 HG2 0.03 -0.08 -0.06 -0.04 2.34 2.19 1dypA1 GLU 72 HG3 0.02 0.09 -0.34 -0.04 2.34 2.07 1dypA1 ASN 73 H 0.07 0.50 -0.43 -0.55 8.53 8.11 1dypA1 ASN 73 HA 0.03 0.07 0.52 -0.75 4.76 4.63 1dypA1 ASN 73 HB2 0.14 0.26 0.04 -0.04 2.88 3.28 1dypA1 ASN 73 HB3 0.10 0.00 -0.06 -0.04 2.79 2.80 1dypA1 ASN 73 HD21 0.05 -0.09 -0.19 -0.04 7.03 6.75 1dypA1 ASN 73 HD22 0.13 0.12 -0.16 -0.04 7.74 7.78 1dypA1 ALA 74 H -0.02 0.44 -0.33 -0.55 8.40 7.94 1dypA1 ALA 74 HA -0.07 0.25 1.01 -0.75 4.34 4.77 1dypA1 ALA 74 HB3 -0.11 -0.02 0.13 -0.04 1.41 1.38 1dypA1 THR 75 H -0.12 0.67 0.29 -0.55 8.28 8.57 1dypA1 THR 75 HA -0.15 0.16 0.97 -0.75 4.39 4.62 1dypA1 THR 75 HB -0.06 -0.04 -0.03 -0.04 4.32 4.15 1dypA1 THR 75 HG23 -0.05 0.01 -0.23 -0.04 1.22 0.90 1dypA1 VAL 76 H -0.09 0.19 0.11 -0.55 8.24 7.90 1dypA1 VAL 76 HA -0.07 0.42 1.01 -0.75 4.13 4.73 1dypA1 VAL 76 HB -0.02 -0.14 -0.08 -0.04 2.12 1.84 1dypA1 VAL 76 HG13 0.08 0.00 -0.68 -0.04 0.97 0.33 1dypA1 VAL 76 HG23 -0.06 0.01 -0.37 -0.04 0.95 0.49 1dypA1 SER 77 H -0.02 0.73 0.18 -0.55 8.46 8.81 1dypA1 SER 77 HA 0.00 0.06 0.76 -0.75 4.49 4.56 1dypA1 SER 77 HB2 -0.01 0.02 -0.17 -0.04 3.95 3.74 1dypA1 SER 77 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.88 1dypA1 LYS 78 H 0.01 0.12 0.14 -0.55 8.42 8.14 1dypA1 LYS 78 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 1dypA1 LYS 78 HB2 0.01 0.10 -0.12 -0.04 1.87 1.82 1dypA1 LYS 78 HB3 0.01 0.03 0.20 -0.04 1.79 1.98 1dypA1 LYS 78 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1dypA1 LYS 78 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1dypA1 LYS 78 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 1dypA1 LYS 78 HD3 0.01 0.03 0.08 -0.04 1.68 1.76 1dypA1 GLY 79 H 0.03 0.05 -0.10 -0.55 8.43 7.86 1dypA1 GLY 79 HA2 0.05 0.00 0.28 -0.51 4.01 3.83 1dypA1 GLY 79 HA3 0.01 0.01 0.48 -0.51 4.01 4.00 1dypA1 LYS 80 H 0.02 0.27 -0.35 -0.55 8.42 7.81 1dypA1 LYS 80 HA 0.05 0.39 1.04 -0.75 4.32 5.05 1dypA1 LYS 80 HB2 0.03 0.00 -0.08 -0.04 1.87 1.79 1dypA1 LYS 80 HB3 0.05 -0.02 -0.21 -0.04 1.79 1.56 1dypA1 LYS 80 HG2 0.02 -0.08 -0.22 -0.04 1.46 1.14 1dypA1 LYS 80 HG3 -0.12 0.12 -0.12 -0.04 1.46 1.31 1dypA1 LYS 80 HD2 -0.05 0.06 -0.33 -0.04 1.69 1.33 1dypA1 LYS 80 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.50 1dypA1 LEU 81 H -0.25 0.72 0.28 -0.55 8.37 8.57 1dypA1 LEU 81 HA -0.28 0.13 0.78 -0.75 4.35 4.22 1dypA1 LEU 81 HB2 -1.63 -0.06 -0.01 -0.04 1.64 -0.10 1dypA1 LEU 81 HB3 -1.08 0.03 0.15 -0.04 1.64 0.70 1dypA1 LEU 81 HG -0.37 -0.01 -0.47 -0.04 1.64 0.76 1dypA1 LEU 81 HD13 -0.29 0.02 -0.17 -0.04 0.93 0.46 1dypA1 LEU 81 HD23 -0.71 -0.01 -0.14 -0.04 0.89 -0.02 1dypA1 LYS 82 H -0.15 0.91 0.36 -0.55 8.42 8.99 1dypA1 LYS 82 HA -0.07 0.18 0.91 -0.75 4.32 4.58 1dypA1 LYS 82 HB2 -0.04 0.03 -0.12 -0.04 1.87 1.70 1dypA1 LYS 82 HB3 -0.06 -0.05 0.09 -0.04 1.79 1.73 1dypA1 LYS 82 HG2 -0.03 -0.02 -0.40 -0.04 1.46 0.98 1dypA1 LYS 82 HG3 -0.03 0.05 -0.13 -0.04 1.46 1.31 1dypA1 LYS 82 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 1dypA1 LYS 82 HD3 -0.01 -0.03 -0.17 -0.04 1.68 1.43 1dypA1 LYS 82 HE2 -0.01 0.06 -0.13 -0.04 2.99 2.87 1dypA1 LYS 82 HE3 -0.01 0.02 -0.13 -0.04 2.99 2.83 1dypA1 LEU 83 H -0.06 0.27 0.12 -0.55 8.37 8.16 1dypA1 LEU 83 HA -0.01 0.27 0.95 -0.75 4.35 4.80 1dypA1 LEU 83 HB2 -0.01 0.00 0.07 -0.04 1.64 1.66 1dypA1 LEU 83 HB3 0.04 0.01 -0.08 -0.04 1.64 1.58 1dypA1 LEU 83 HG -0.12 -0.04 -0.35 -0.04 1.64 1.09 1dypA1 LEU 83 HD13 -0.04 0.03 -0.36 -0.04 0.93 0.52 1dypA1 LEU 83 HD23 -0.03 0.01 -0.28 -0.04 0.89 0.55 1dypA1 THR 84 H 0.03 0.72 0.27 -0.55 8.28 8.76 1dypA1 THR 84 HA 0.02 0.23 1.06 -0.75 4.39 4.96 1dypA1 THR 84 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 1dypA1 THR 84 HG23 0.05 -0.02 -0.31 -0.04 1.22 0.90 1dypA1 THR 85 H 0.06 0.72 0.42 -0.55 8.28 8.94 1dypA1 THR 85 HA 0.07 0.27 1.12 -0.75 4.39 5.10 1dypA1 THR 85 HB 0.17 -0.03 0.17 -0.04 4.32 4.59 1dypA1 THR 85 HG23 0.08 0.01 -0.15 -0.04 1.22 1.11 1dypA1 LYS 86 H 0.10 0.62 0.32 -0.55 8.42 8.91 1dypA1 LYS 86 HA 0.20 0.11 1.01 -0.75 4.32 4.88 1dypA1 LYS 86 HB2 0.03 -0.04 -0.09 -0.04 1.87 1.73 1dypA1 LYS 86 HB3 0.04 0.07 -0.05 -0.04 1.79 1.81 1dypA1 LYS 86 HG2 0.07 0.00 -0.18 -0.04 1.46 1.31 1dypA1 LYS 86 HG3 0.07 0.02 -0.37 -0.04 1.46 1.13 1dypA1 LYS 86 HD2 0.02 -0.03 -0.14 -0.04 1.69 1.51 1dypA1 LYS 86 HD3 0.03 0.01 -0.09 -0.04 1.68 1.58 1dypA1 LYS 86 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.86 1dypA1 LYS 86 HE3 0.03 0.03 -0.16 -0.04 2.99 2.85 1dypA1 ARG 87 H 0.02 0.14 0.11 -0.55 8.46 8.18 1dypA1 ARG 87 HA -0.70 0.19 0.68 -0.75 4.34 3.76 1dypA1 ARG 87 HB2 -0.29 0.08 0.10 -0.04 1.90 1.75 1dypA1 ARG 87 HB3 -0.10 -0.07 0.21 -0.04 1.80 1.80 1dypA1 ARG 87 HG2 -0.18 -0.12 -0.04 -0.04 1.67 1.30 1dypA1 ARG 87 HG3 -0.24 -0.06 -0.18 -0.04 1.67 1.15 1dypA1 ARG 87 HD2 -1.05 0.25 0.05 -0.04 3.22 2.42 1dypA1 ARG 87 HD3 -0.65 0.11 -0.27 -0.04 3.22 2.36 1dypA1 GLU 88 H -0.26 0.62 0.18 -0.55 8.60 8.59 1dypA1 GLU 88 HA -0.06 0.02 0.61 -0.75 4.29 4.11 1dypA1 GLU 88 HB2 -0.04 0.03 -0.25 -0.04 2.09 1.79 1dypA1 GLU 88 HB3 -0.04 -0.08 -0.13 -0.04 1.99 1.70 1dypA1 GLU 88 HG2 -0.06 0.01 -0.35 -0.04 2.34 1.89 1dypA1 GLU 88 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.20 1dypA1 SER 89 H -0.04 0.06 0.06 -0.55 8.46 8.00 1dypA1 SER 89 HA -0.05 0.27 0.65 -0.75 4.49 4.61 1dypA1 SER 89 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 1dypA1 SER 89 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1dypA1 HIS 90 H -0.24 0.65 0.39 -0.55 8.41 8.67 1dypA1 HIS 90 HA -0.06 0.01 0.40 -0.75 4.63 4.22 1dypA1 HIS 90 HB2 -0.04 -0.08 0.12 -0.04 3.26 3.23 1dypA1 HIS 90 HB3 -0.04 0.15 -0.23 -0.04 3.20 3.04 1dypA1 HIS 90 HD2 -0.03 0.05 -0.26 -0.04 6.97 6.68 1dypA1 HIS 90 HE1 -0.03 0.20 -0.15 -0.04 7.75 7.73 1dypA1 GLN 91 H 0.05 0.22 0.18 -0.55 8.47 8.37 1dypA1 GLN 91 HA -0.23 0.43 0.81 -0.75 4.36 4.62 1dypA1 GLN 91 HB2 -0.05 -0.11 -0.32 -0.04 2.15 1.63 1dypA1 GLN 91 HB3 -0.11 0.05 -0.31 -0.04 2.02 1.62 1dypA1 GLN 91 HG2 -0.02 0.02 -0.10 -0.04 2.40 2.25 1dypA1 GLN 91 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.27 1dypA1 GLN 91 HE21 0.03 -0.04 -0.06 -0.04 6.97 6.86 1dypA1 GLN 91 HE22 0.02 0.01 -0.02 -0.04 7.69 7.67 1dypA1 ARG 92 H -0.00 0.61 0.19 -0.55 8.46 8.71 1dypA1 ARG 92 HA 0.05 0.00 0.43 -0.75 4.34 4.07 1dypA1 ARG 92 HB2 0.07 -0.06 0.15 -0.04 1.90 2.01 1dypA1 ARG 92 HB3 0.11 0.12 -0.09 -0.04 1.80 1.90 1dypA1 ARG 92 HG2 0.01 -0.02 -0.29 -0.04 1.67 1.33 1dypA1 ARG 92 HG3 0.07 0.11 -0.41 -0.04 1.67 1.40 1dypA1 ARG 92 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1dypA1 ARG 92 HD3 0.06 -0.06 -0.07 -0.04 3.22 3.11 1dypA1 THR 93 H 0.06 0.11 0.16 -0.55 8.28 8.06 1dypA1 THR 93 HA 0.10 0.14 0.62 -0.75 4.39 4.50 1dypA1 THR 93 HB 0.06 0.01 0.12 -0.04 4.32 4.46 1dypA1 THR 93 HG23 0.07 -0.00 -0.22 -0.04 1.22 1.03 1dypA1 PHE 94 H 0.15 0.58 0.38 -0.55 8.34 8.89 1dypA1 PHE 94 HA -0.13 0.17 0.86 -0.75 4.62 4.77 1dypA1 PHE 94 HB2 -0.29 0.12 -0.13 -0.04 3.15 2.81 1dypA1 PHE 94 HB3 -0.49 -0.04 0.12 -0.04 3.06 2.61 1dypA1 PHE 94 HD2 -0.64 -0.03 -0.12 -0.04 7.28 6.44 1dypA1 PHE 94 HE2 -0.51 0.03 -0.04 -0.04 7.38 6.81 1dypA1 PHE 94 HZ -0.95 0.10 0.10 -0.04 7.32 6.54 1dypA1 TRP 95 H -0.46 0.24 0.12 -0.55 7.97 7.31 1dypA1 TRP 95 HA -0.31 0.08 0.72 -0.75 4.62 4.36 1dypA1 TRP 95 HB2 -0.26 0.01 0.03 -0.04 3.23 2.97 1dypA1 TRP 95 HB3 -0.47 0.04 0.18 -0.04 3.23 2.94 1dypA1 TRP 95 HD1 -0.31 0.03 -0.04 -0.04 7.22 6.86 1dypA1 TRP 95 HE1 -0.16 0.05 -0.05 -0.04 10.20 10.01 1dypA1 TRP 95 HE3 -0.12 -0.04 -0.30 -0.04 7.59 7.09 1dypA1 TRP 95 HZ2 -0.07 0.06 -0.06 -0.04 7.44 7.33 1dypA1 TRP 95 HZ3 -0.05 -0.04 -0.33 -0.04 7.13 6.67 1dypA1 TRP 95 HH2 -0.04 0.12 -0.26 -0.04 7.19 6.97 1dypA1 ASP 96 H -0.72 0.81 0.29 -0.55 8.40 8.23 1dypA1 ASP 96 HA -0.51 0.14 0.68 -0.75 4.63 4.19 1dypA1 ASP 96 HB2 -0.08 0.06 0.02 -0.04 2.71 2.68 1dypA1 ASP 96 HB3 -0.34 0.15 0.20 -0.04 2.70 2.67 1dypA1 GLY 97 H -0.82 0.41 -0.07 -0.55 8.43 7.40 1dypA1 GLY 97 HA2 -0.85 0.03 0.32 -0.51 4.01 2.99 1dypA1 GLY 97 HA3 -0.30 0.21 0.28 -0.51 4.01 3.69 1dypA1 CYS 98 H -0.07 0.12 -0.21 -0.55 8.50 7.80 1dypA1 CYS 98 HA -0.12 0.06 0.36 -0.75 4.58 4.13 1dypA1 CYS 98 HB2 -0.14 -0.02 -0.02 -0.04 2.97 2.75 1dypA1 CYS 98 HB3 -0.15 0.03 -0.06 -0.04 2.97 2.75 1dypA1 ASN 99 H -0.24 0.16 -0.36 -0.55 8.53 7.55 1dypA1 ASN 99 HA -0.11 0.19 0.79 -0.75 4.76 4.87 1dypA1 ASN 99 HB2 -0.16 0.01 0.01 -0.04 2.88 2.70 1dypA1 ASN 99 HB3 -0.11 0.00 0.07 -0.04 2.79 2.72 1dypA1 ASN 99 HD21 -0.06 -0.00 -0.08 -0.04 7.03 6.85 1dypA1 ASN 99 HD22 -0.05 0.00 -0.06 -0.04 7.74 7.60 1dypA1 GLN 100 H -0.38 0.28 -0.36 -0.55 8.47 7.46 1dypA1 GLN 100 HA -0.45 -0.04 0.27 -0.75 4.36 3.39 1dypA1 GLN 100 HB2 -0.02 0.11 -0.14 -0.04 2.15 2.05 1dypA1 GLN 100 HB3 0.14 -0.07 0.18 -0.04 2.02 2.22 1dypA1 GLN 100 HG2 -0.03 0.13 -0.13 -0.04 2.40 2.33 1dypA1 GLN 100 HG3 0.05 -0.06 -0.04 -0.04 2.39 2.30 1dypA1 GLN 100 HE21 0.27 -0.10 0.03 -0.04 6.97 7.13 1dypA1 GLN 100 HE22 0.02 0.54 0.15 -0.04 7.69 8.35 1dypA1 GLN 101 H -1.02 0.38 -0.12 -0.55 8.47 7.17 1dypA1 GLN 101 HA 0.03 0.11 0.73 -0.75 4.36 4.47 1dypA1 GLN 101 HB2 -0.04 0.02 -0.01 -0.04 2.15 2.08 1dypA1 GLN 101 HB3 -0.09 0.19 -0.24 -0.04 2.02 1.83 1dypA1 GLN 101 HG2 -0.25 -0.06 -0.19 -0.04 2.40 1.86 1dypA1 GLN 101 HG3 -0.16 -0.07 -0.24 -0.04 2.39 1.87 1dypA1 GLN 101 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1dypA1 GLN 101 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.49 1dypA1 GLN 102 H 0.18 0.17 0.14 -0.55 8.47 8.40 1dypA1 GLN 102 HA 0.20 0.13 0.70 -0.75 4.36 4.63 1dypA1 GLN 102 HB2 0.15 -0.01 0.11 -0.04 2.15 2.35 1dypA1 GLN 102 HB3 0.13 -0.01 -0.09 -0.04 2.02 2.02 1dypA1 GLN 102 HG2 0.42 -0.01 -0.06 -0.04 2.40 2.70 1dypA1 GLN 102 HG3 0.13 0.01 -0.04 -0.04 2.39 2.44 1dypA1 GLN 102 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 1dypA1 GLN 102 HE22 -0.21 0.01 -0.10 -0.04 7.69 7.35 1dypA1 VAL 103 H 0.07 0.82 0.36 -0.55 8.24 8.94 1dypA1 VAL 103 HA 0.08 0.15 1.00 -0.75 4.13 4.60 1dypA1 VAL 103 HB 0.23 0.00 0.16 -0.04 2.12 2.48 1dypA1 VAL 103 HG13 0.22 0.04 -0.11 -0.04 0.97 1.09 1dypA1 VAL 103 HG23 0.08 0.01 -0.15 -0.04 0.95 0.85 1dypA1 ALA 104 H 0.07 0.16 0.10 -0.55 8.40 8.19 1dypA1 ALA 104 HA 0.08 0.01 0.54 -0.75 4.34 4.21 1dypA1 ALA 104 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1dypA1 ASN 105 H 0.05 0.05 -0.01 -0.55 8.53 8.08 1dypA1 ASN 105 HA 0.02 -0.03 0.17 -0.75 4.76 4.16 1dypA1 ASN 105 HB2 0.00 0.13 -0.12 -0.04 2.88 2.85 1dypA1 ASN 105 HB3 -0.02 0.01 0.10 -0.04 2.79 2.85 1dypA1 ASN 105 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1dypA1 ASN 105 HD22 0.01 0.05 -0.12 -0.04 7.74 7.63 1dypA1 TYR 106 H 0.14 0.31 -0.23 -0.55 8.29 7.95 1dypA1 TYR 106 HA -0.10 0.13 0.50 -0.75 4.56 4.34 1dypA1 TYR 106 HB2 0.03 0.00 0.01 -0.04 3.06 3.06 1dypA1 TYR 106 HB3 -0.08 0.07 0.08 -0.04 2.98 3.02 1dypA1 TYR 106 HD2 -0.29 -0.05 -0.21 -0.04 7.15 6.56 1dypA1 TYR 106 HE2 -0.40 -0.03 -0.02 -0.04 6.85 6.36 1dypA1 PRO 107 HA -0.37 0.20 0.72 -0.51 4.44 4.48 1dypA1 PRO 107 HB2 -0.37 0.02 0.02 -0.04 2.28 1.91 1dypA1 PRO 107 HB3 -0.24 -0.02 0.10 -0.04 2.02 1.82 1dypA1 PRO 107 HG2 -0.53 0.01 0.16 -0.04 2.03 1.63 1dypA1 PRO 107 HG3 -0.26 -0.01 0.10 -0.04 2.03 1.81 1dypA1 PRO 107 HD2 -0.77 0.02 0.26 -0.04 3.68 3.14 1dypA1 PRO 107 HD3 -0.28 0.26 0.29 -0.04 3.65 3.89 1dypA1 LEU 108 H -0.65 0.74 0.46 -0.55 8.37 8.38 1dypA1 LEU 108 HA -0.71 0.16 0.83 -0.75 4.35 3.87 1dypA1 LEU 108 HB2 -1.00 -0.03 -0.11 -0.04 1.64 0.46 1dypA1 LEU 108 HB3 -0.24 0.03 0.01 -0.04 1.64 1.40 1dypA1 LEU 108 HG -0.22 0.06 -0.43 -0.04 1.64 1.01 1dypA1 LEU 108 HD13 -0.09 -0.03 -0.36 -0.04 0.93 0.40 1dypA1 LEU 108 HD23 -0.22 0.07 -0.02 -0.04 0.89 0.68 1dypA1 TYR 109 H -0.12 0.19 0.22 -0.55 8.29 8.04 1dypA1 TYR 109 HA -0.18 0.16 0.95 -0.75 4.56 4.73 1dypA1 TYR 109 HB2 -0.20 0.07 0.03 -0.04 3.06 2.91 1dypA1 TYR 109 HB3 -0.43 -0.02 0.07 -0.04 2.98 2.56 1dypA1 TYR 109 HD2 -0.06 0.01 -0.04 -0.04 7.15 7.02 1dypA1 TYR 109 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.63 1dypA1 TYR 110 H 0.21 0.16 0.23 -0.55 8.29 8.34 1dypA1 TYR 110 HA -0.04 0.11 1.14 -0.75 4.56 5.01 1dypA1 TYR 110 HB2 0.00 -0.06 0.05 -0.04 3.06 3.01 1dypA1 TYR 110 HB3 -0.14 0.10 0.05 -0.04 2.98 2.96 1dypA1 TYR 110 HD2 -0.37 -0.02 -0.20 -0.04 7.15 6.51 1dypA1 TYR 110 HE2 -1.02 0.05 -0.05 -0.04 6.85 5.79 1dypA1 THR 111 H 0.07 0.47 0.37 -0.55 8.28 8.64 1dypA1 THR 111 HA 0.06 0.04 1.04 -0.75 4.39 4.78 1dypA1 THR 111 HB -0.01 0.06 0.11 -0.04 4.32 4.44 1dypA1 THR 111 HG23 -0.32 0.00 -0.16 -0.04 1.22 0.70 1dypA1 SER 112 H 0.14 0.52 0.34 -0.55 8.46 8.92 1dypA1 SER 112 HA 0.10 0.38 1.00 -0.75 4.49 5.21 1dypA1 SER 112 HB2 -0.28 -0.07 -0.26 -0.04 3.95 3.30 1dypA1 SER 112 HB3 -0.06 -0.02 -0.05 -0.04 3.93 3.76 1dypA1 GLY 113 H 0.26 0.17 0.09 -0.55 8.43 8.40 1dypA1 GLY 113 HA2 0.29 0.16 0.96 -0.51 4.01 4.90 1dypA1 GLY 113 HA3 0.14 0.07 0.24 -0.51 4.01 3.95 1dypA1 VAL 114 H 0.07 0.35 0.19 -0.55 8.24 8.30 1dypA1 VAL 114 HA -0.18 0.28 0.88 -0.75 4.13 4.36 1dypA1 VAL 114 HB -1.93 0.02 -0.23 -0.04 2.12 -0.07 1dypA1 VAL 114 HG13 -0.58 -0.02 -0.23 -0.04 0.97 0.10 1dypA1 VAL 114 HG23 -0.40 0.02 -0.19 -0.04 0.95 0.34 1dypA1 ALA 115 H -0.11 0.72 0.24 -0.55 8.40 8.72 1dypA1 ALA 115 HA -0.22 0.10 0.60 -0.75 4.34 4.06 1dypA1 ALA 115 HB3 -0.37 -0.01 -0.00 -0.04 1.41 0.99 1dypA1 LYS 116 H -0.02 0.52 0.14 -0.55 8.42 8.50 1dypA1 LYS 116 HA 0.12 0.30 0.99 -0.75 4.32 4.98 1dypA1 LYS 116 HB2 -0.02 -0.07 -0.07 -0.04 1.87 1.67 1dypA1 LYS 116 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.77 1dypA1 LYS 116 HG2 -0.07 0.23 -0.27 -0.04 1.46 1.31 1dypA1 LYS 116 HG3 -0.07 0.12 -0.13 -0.04 1.46 1.35 1dypA1 LYS 116 HD2 0.14 -0.08 -0.07 -0.04 1.69 1.64 1dypA1 LYS 116 HD3 0.01 -0.14 -0.05 -0.04 1.68 1.45 1dypA1 LYS 116 HE2 -0.19 0.09 -0.05 -0.04 2.99 2.80 1dypA1 LYS 116 HE3 -0.52 0.17 -0.06 -0.04 2.99 2.54 1dypA1 SER 117 H 0.22 0.86 0.28 -0.55 8.46 9.26 1dypA1 SER 117 HA -0.47 0.07 0.57 -0.75 4.49 3.91 1dypA1 SER 117 HB2 -0.51 0.02 0.23 -0.04 3.95 3.65 1dypA1 SER 117 HB3 -0.32 -0.01 0.21 -0.04 3.93 3.78 1dypA1 ARG 118 H -0.31 0.49 0.39 -0.55 8.46 8.48 1dypA1 ARG 118 HA -0.12 0.06 0.55 -0.75 4.34 4.08 1dypA1 ARG 118 HB2 -0.17 0.01 0.17 -0.04 1.90 1.86 1dypA1 ARG 118 HB3 -0.10 -0.09 0.07 -0.04 1.80 1.63 1dypA1 ARG 118 HG2 -0.08 -0.06 -0.06 -0.04 1.67 1.43 1dypA1 ARG 118 HG3 -0.15 0.06 -0.20 -0.04 1.67 1.35 1dypA1 ARG 118 HD2 -0.10 0.26 0.01 -0.04 3.22 3.35 1dypA1 ARG 118 HD3 -0.06 -0.13 -0.02 -0.04 3.22 2.98 1dypA1 ALA 119 H -0.24 0.07 0.03 -0.55 8.40 7.72 1dypA1 ALA 119 HA -0.11 0.03 0.53 -0.75 4.34 4.03 1dypA1 ALA 119 HB3 -0.15 0.00 0.03 -0.04 1.41 1.25 1dypA1 THR 120 H -0.08 0.07 0.18 -0.55 8.28 7.90 1dypA1 THR 120 HA -0.08 0.32 0.94 -0.75 4.39 4.82 1dypA1 THR 120 HB -0.09 -0.06 0.07 -0.04 4.32 4.21 1dypA1 THR 120 HG23 -0.11 0.06 -0.22 -0.04 1.22 0.91 1dypA1 GLY 121 H -0.05 0.44 0.25 -0.55 8.43 8.53 1dypA1 GLY 121 HA2 -0.05 -0.00 0.33 -0.51 4.01 3.78 1dypA1 GLY 121 HA3 0.01 0.07 0.33 -0.51 4.01 3.90 1dypA1 ASN 122 H -0.07 0.08 0.02 -0.55 8.53 8.01 1dypA1 ASN 122 HA -0.05 0.23 0.66 -0.75 4.76 4.85 1dypA1 ASN 122 HB2 -0.52 0.03 -0.06 -0.04 2.88 2.29 1dypA1 ASN 122 HB3 -0.22 0.35 -0.22 -0.04 2.79 2.66 1dypA1 ASN 122 HD21 -0.28 -0.11 -0.06 -0.04 7.03 6.54 1dypA1 ASN 122 HD22 -0.25 0.41 -0.24 -0.04 7.74 7.61 1dypA1 TYR 123 H -0.56 0.02 0.12 -0.55 8.29 7.32 1dypA1 TYR 123 HA 0.15 0.19 0.46 -0.75 4.56 4.60 1dypA1 TYR 123 HB2 0.06 -0.06 0.12 -0.04 3.06 3.14 1dypA1 TYR 123 HB3 0.08 0.05 0.19 -0.04 2.98 3.26 1dypA1 TYR 123 HD2 0.07 0.06 -0.21 -0.04 7.15 7.03 1dypA1 TYR 123 HE2 0.11 0.08 -0.08 -0.04 6.85 6.92 1dypA1 GLY 124 H 0.33 0.58 0.51 -0.55 8.43 9.30 1dypA1 GLY 124 HA2 0.33 -0.17 0.52 -0.51 4.01 4.18 1dypA1 GLY 124 HA3 0.07 0.25 0.89 -0.51 4.01 4.71 1dypA1 TYR 125 H 0.48 0.45 0.35 -0.55 8.29 9.01 1dypA1 TYR 125 HA 0.21 0.28 1.20 -0.75 4.56 5.49 1dypA1 TYR 125 HB2 -0.16 -0.06 0.04 -0.04 3.06 2.83 1dypA1 TYR 125 HB3 -0.04 -0.08 0.11 -0.04 2.98 2.93 1dypA1 TYR 125 HD2 0.04 -0.04 -0.16 -0.04 7.15 6.94 1dypA1 TYR 125 HE2 -0.24 0.00 -0.20 -0.04 6.85 6.37 1dypA1 TYR 126 H -0.18 0.70 0.47 -0.55 8.29 8.73 1dypA1 TYR 126 HA 0.10 0.29 1.18 -0.75 4.56 5.38 1dypA1 TYR 126 HB2 -0.08 -0.06 0.14 -0.04 3.06 3.02 1dypA1 TYR 126 HB3 0.19 0.02 0.04 -0.04 2.98 3.20 1dypA1 TYR 126 HD2 0.03 0.08 -0.05 -0.04 7.15 7.18 1dypA1 TYR 126 HE2 0.03 0.04 -0.14 -0.04 6.85 6.74 1dypA1 GLU 127 H 0.32 0.55 0.40 -0.55 8.60 9.33 1dypA1 GLU 127 HA 0.35 0.33 0.97 -0.75 4.29 5.18 1dypA1 GLU 127 HB2 0.28 -0.01 -0.23 -0.04 2.09 2.08 1dypA1 GLU 127 HB3 0.50 -0.02 -0.00 -0.04 1.99 2.42 1dypA1 GLU 127 HG2 0.38 -0.01 -0.35 -0.04 2.34 2.32 1dypA1 GLU 127 HG3 0.27 -0.01 -0.15 -0.04 2.34 2.41 1dypA1 ALA 128 H 0.17 0.61 0.41 -0.55 8.40 9.04 1dypA1 ALA 128 HA -0.15 0.30 1.06 -0.75 4.34 4.79 1dypA1 ALA 128 HB3 -0.88 0.01 0.08 -0.04 1.41 0.58 1dypA1 ARG 129 H -0.52 0.49 0.31 -0.55 8.46 8.18 1dypA1 ARG 129 HA -0.08 0.23 0.85 -0.75 4.34 4.59 1dypA1 ARG 129 HB2 -1.13 -0.02 0.02 -0.04 1.90 0.73 1dypA1 ARG 129 HB3 -0.77 -0.14 0.27 -0.04 1.80 1.12 1dypA1 ARG 129 HG2 -0.16 -0.03 -0.11 -0.04 1.67 1.34 1dypA1 ARG 129 HG3 -0.03 0.07 -0.19 -0.04 1.67 1.47 1dypA1 ARG 129 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 1dypA1 ARG 129 HD3 -0.07 0.01 -0.06 -0.04 3.22 3.06 1dypA1 ILE 130 H 0.26 0.67 0.40 -0.55 8.25 9.03 1dypA1 ILE 130 HA 0.19 0.35 1.27 -0.75 4.18 5.24 1dypA1 ILE 130 HB 0.26 -0.05 -0.00 -0.04 1.89 2.05 1dypA1 ILE 130 HG12 -0.02 0.07 -0.14 -0.04 1.49 1.37 1dypA1 ILE 130 HG13 0.02 -0.20 -0.59 -0.04 1.21 0.39 1dypA1 ILE 130 HG23 -0.00 0.03 -0.29 -0.04 0.93 0.63 1dypA1 ILE 130 HD13 -0.02 -0.01 -0.13 -0.04 0.88 0.67 1dypA1 LYS 131 H -0.12 0.82 0.35 -0.55 8.42 8.92 1dypA1 LYS 131 HA -0.19 0.28 0.86 -0.75 4.32 4.51 1dypA1 LYS 131 HB2 -1.88 -0.19 -0.22 -0.04 1.87 -0.46 1dypA1 LYS 131 HB3 -0.71 0.04 0.17 -0.04 1.79 1.26 1dypA1 LYS 131 HG2 -0.27 0.24 -0.11 -0.04 1.46 1.28 1dypA1 LYS 131 HG3 -0.34 0.13 -0.19 -0.04 1.46 1.01 1dypA1 LYS 131 HD2 -0.81 -0.16 -0.14 -0.04 1.69 0.54 1dypA1 LYS 131 HD3 -0.43 -0.01 -0.04 -0.04 1.68 1.16 1dypA1 LYS 131 HE2 -0.13 0.09 0.03 -0.04 2.99 2.94 1dypA1 LYS 131 HE3 -0.15 -0.16 0.06 -0.04 2.99 2.70 1dypA1 GLY 132 H -0.02 0.64 0.21 -0.55 8.43 8.71 1dypA1 GLY 132 HA2 -0.05 -0.01 0.35 -0.51 4.01 3.78 1dypA1 GLY 132 HA3 -0.04 -0.04 0.17 -0.51 4.01 3.59 1dypA1 ALA 133 H -0.05 0.03 0.07 -0.55 8.40 7.90 1dypA1 ALA 133 HA -0.06 0.34 0.59 -0.75 4.34 4.46 1dypA1 ALA 133 HB3 -0.06 -0.03 0.02 -0.04 1.41 1.29 1dypA1 SER 134 H -0.06 0.07 0.22 -0.55 8.46 8.14 1dypA1 SER 134 HA -0.04 0.10 0.39 -0.75 4.49 4.18 1dypA1 SER 134 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.91 1dypA1 SER 134 HB3 -0.04 0.05 0.16 -0.04 3.93 4.05 1dypA1 THR 135 H -0.10 -0.01 -0.11 -0.55 8.28 7.51 1dypA1 THR 135 HA -0.05 0.03 0.50 -0.75 4.39 4.11 1dypA1 THR 135 HB -0.27 -0.06 0.03 -0.04 4.32 3.98 1dypA1 THR 135 HG23 -0.26 -0.00 -0.22 -0.04 1.22 0.70 1dypA1 PHE 136 H 0.03 0.22 0.15 -0.55 8.34 8.19 1dypA1 PHE 136 HA -0.07 -0.02 0.45 -0.75 4.62 4.23 1dypA1 PHE 136 HB2 -0.06 0.18 -0.09 -0.04 3.15 3.13 1dypA1 PHE 136 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.94 1dypA1 PHE 136 HD2 -0.05 0.06 0.02 -0.04 7.28 7.27 1dypA1 PHE 136 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.15 1dypA1 PHE 136 HZ -0.04 0.12 -0.54 -0.04 7.32 6.82 1dypA1 PRO 137 HA -0.67 0.12 0.39 -0.51 4.44 3.77 1dypA1 PRO 137 HB2 -0.41 0.25 0.02 -0.04 2.28 2.10 1dypA1 PRO 137 HB3 -1.14 0.04 0.04 -0.04 2.02 0.91 1dypA1 PRO 137 HG2 -0.31 0.01 0.04 -0.04 2.03 1.73 1dypA1 PRO 137 HG3 -0.38 -0.03 0.03 -0.04 2.03 1.61 1dypA1 PRO 137 HD2 -0.28 0.05 0.43 -0.04 3.68 3.84 1dypA1 PRO 137 HD3 -0.62 0.07 0.13 -0.04 3.65 3.19 1dypA1 GLY 138 H -0.11 0.20 0.08 -0.55 8.43 8.05 1dypA1 GLY 138 HA2 -0.00 0.06 0.07 -0.51 4.01 3.62 1dypA1 GLY 138 HA3 0.09 0.15 0.63 -0.51 4.01 4.37 1dypA1 VAL 139 H -0.01 0.28 0.10 -0.55 8.24 8.06 1dypA1 VAL 139 HA -0.13 0.21 0.95 -0.75 4.13 4.41 1dypA1 VAL 139 HB -0.09 -0.01 -0.04 -0.04 2.12 1.94 1dypA1 VAL 139 HG13 -0.01 -0.02 -0.29 -0.04 0.97 0.61 1dypA1 VAL 139 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1dypA1 SER 140 H -0.15 0.54 0.11 -0.55 8.46 8.41 1dypA1 SER 140 HA -0.04 0.39 0.93 -0.75 4.49 5.02 1dypA1 SER 140 HB2 -0.04 0.01 -0.28 -0.04 3.95 3.60 1dypA1 SER 140 HB3 -0.09 -0.16 -0.03 -0.04 3.93 3.61 1dypA1 PRO 141 HA 0.00 0.10 0.59 -0.51 4.44 4.62 1dypA1 PRO 141 HB2 -0.06 -0.05 -0.00 -0.04 2.28 2.12 1dypA1 PRO 141 HB3 -0.03 0.12 0.01 -0.04 2.02 2.08 1dypA1 PRO 141 HG2 -0.05 -0.06 0.07 -0.04 2.03 1.95 1dypA1 PRO 141 HG3 -0.04 0.03 0.01 -0.04 2.03 1.99 1dypA1 PRO 141 HD2 -0.05 0.06 0.06 -0.04 3.68 3.71 1dypA1 PRO 141 HD3 -0.04 0.22 -0.15 -0.04 3.65 3.64 1dypA1 ALA 142 H 0.10 0.57 0.44 -0.55 8.40 8.97 1dypA1 ALA 142 HA 0.07 0.26 1.00 -0.75 4.34 4.91 1dypA1 ALA 142 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.24 1dypA1 PHE 143 H 0.31 0.64 0.30 -0.55 8.34 9.05 1dypA1 PHE 143 HA 0.28 0.29 0.98 -0.75 4.62 5.41 1dypA1 PHE 143 HB2 0.13 0.00 0.00 -0.04 3.15 3.25 1dypA1 PHE 143 HB3 0.16 -0.08 0.18 -0.04 3.06 3.29 1dypA1 PHE 143 HD2 0.20 0.12 0.03 -0.04 7.28 7.59 1dypA1 PHE 143 HE2 0.19 0.02 -0.13 -0.04 7.38 7.42 1dypA1 PHE 143 HZ 0.23 -0.05 -0.14 -0.04 7.32 7.32 1dypA1 TRP 144 H 0.30 0.84 0.27 -0.55 7.97 8.84 1dypA1 TRP 144 HA -0.18 0.00 0.74 -0.75 4.62 4.42 1dypA1 TRP 144 HB2 0.07 0.12 0.06 -0.04 3.23 3.44 1dypA1 TRP 144 HB3 0.07 -0.04 -0.15 -0.04 3.23 3.06 1dypA1 TRP 144 HD1 0.15 -0.07 -0.50 -0.04 7.22 6.77 1dypA1 TRP 144 HE1 0.16 -0.05 -0.32 -0.04 10.20 9.95 1dypA1 TRP 144 HE3 0.09 -0.01 -0.11 -0.04 7.59 7.52 1dypA1 TRP 144 HZ2 0.26 -0.05 -0.20 -0.04 7.44 7.41 1dypA1 TRP 144 HZ3 -0.36 -0.02 -0.12 -0.04 7.13 6.59 1dypA1 TRP 144 HH2 -0.66 -0.04 -0.15 -0.04 7.19 6.30 1dypA1 TYR 146 HA -0.04 -0.02 0.42 -0.75 4.56 4.16 1dypA1 TYR 146 HB2 0.31 -0.03 0.03 -0.04 3.06 3.34 1dypA1 TYR 146 HB3 0.34 -0.16 0.05 -0.04 2.98 3.18 1dypA1 TYR 146 HD2 -0.27 0.08 -0.18 -0.04 7.15 6.74 1dypA1 TYR 146 HE2 -0.17 -0.06 -0.12 -0.04 6.85 6.45 1dypA1 SER 147 H -0.09 0.22 0.22 -0.55 8.46 8.26 1dypA1 SER 147 HA -0.13 0.30 0.98 -0.75 4.49 4.89 1dypA1 SER 147 HB2 -0.03 -0.11 0.22 -0.04 3.95 3.99 1dypA1 SER 147 HB3 -0.08 -0.02 0.02 -0.04 3.93 3.82 1dypA1 THR 148 H -0.01 0.09 0.21 -0.55 8.28 8.02 1dypA1 THR 148 HA 0.10 0.10 0.57 -0.75 4.39 4.41 1dypA1 THR 148 HB 0.03 -0.02 0.07 -0.04 4.32 4.35 1dypA1 THR 148 HG23 -0.02 0.02 0.04 -0.04 1.22 1.22 1dypA1 ILE 149 H 0.07 0.12 0.14 -0.55 8.25 8.03 1dypA1 ILE 149 HA 0.10 0.40 0.89 -0.75 4.18 4.82 1dypA1 ILE 149 HB -0.01 -0.06 0.13 -0.04 1.89 1.92 1dypA1 ILE 149 HG12 -0.18 0.04 -0.14 -0.04 1.49 1.16 1dypA1 ILE 149 HG13 0.00 0.02 -0.09 -0.04 1.21 1.10 1dypA1 ILE 149 HG23 -0.06 -0.03 -0.22 -0.04 0.93 0.58 1dypA1 ILE 149 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 1dypA1 ASP 150 H 0.00 0.71 0.25 -0.55 8.40 8.81 1dypA1 ASP 150 HA -0.01 0.12 0.94 -0.75 4.63 4.92 1dypA1 ASP 150 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 1dypA1 ASP 150 HB3 -0.02 0.08 0.27 -0.04 2.70 2.98 1dypA1 ARG 151 H -0.03 0.26 0.03 -0.55 8.46 8.17 1dypA1 ARG 151 HA -0.04 0.18 0.44 -0.75 4.34 4.17 1dypA1 ARG 151 HB2 -0.03 -0.00 0.02 -0.04 1.90 1.85 1dypA1 ARG 151 HB3 -0.03 0.04 0.09 -0.04 1.80 1.85 1dypA1 ARG 151 HG2 -0.04 0.03 -0.11 -0.04 1.67 1.50 1dypA1 ARG 151 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.49 1dypA1 ARG 151 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1dypA1 ARG 151 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.13 1dypA1 SER 152 H -0.02 0.04 -0.47 -0.55 8.46 7.46 1dypA1 SER 152 HA -0.02 0.15 0.51 -0.75 4.49 4.37 1dypA1 SER 152 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 1dypA1 SER 152 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.88 1dypA1 LEU 153 H -0.03 0.31 -0.35 -0.55 8.37 7.75 1dypA1 LEU 153 HA -0.03 0.02 0.60 -0.75 4.35 4.19 1dypA1 LEU 153 HB2 -0.05 0.16 0.08 -0.04 1.64 1.79 1dypA1 LEU 153 HB3 -0.04 -0.07 -0.05 -0.04 1.64 1.44 1dypA1 LEU 153 HG -0.03 -0.11 -0.04 -0.04 1.64 1.42 1dypA1 LEU 153 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1dypA1 LEU 153 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 1dypA1 THR 154 H -0.03 0.19 0.09 -0.55 8.28 7.98 1dypA1 THR 154 HA -0.04 0.26 0.83 -0.75 4.39 4.69 1dypA1 THR 154 HB -0.02 0.00 0.06 -0.04 4.32 4.33 1dypA1 THR 154 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1dypA1 LYS 155 H -0.03 0.02 -0.03 -0.55 8.42 7.83 1dypA1 LYS 155 HA -0.02 0.08 0.48 -0.75 4.32 4.11 1dypA1 LYS 155 HB2 -0.02 -0.01 0.02 -0.04 1.87 1.82 1dypA1 LYS 155 HB3 -0.02 0.07 0.05 -0.04 1.79 1.85 1dypA1 LYS 155 HG2 -0.01 0.02 0.03 -0.04 1.46 1.45 1dypA1 LYS 155 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 1dypA1 LYS 155 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 1dypA1 LYS 155 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1dypA1 LYS 155 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1dypA1 LYS 155 HE3 -0.01 0.04 0.02 -0.04 2.99 2.99 1dypA1 GLU 156 H -0.01 0.09 0.14 -0.55 8.60 8.27 1dypA1 GLU 156 HA -0.02 -0.01 0.35 -0.75 4.29 3.85 1dypA1 GLU 156 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.18 1dypA1 GLU 156 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 1dypA1 GLU 156 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1dypA1 GLU 156 HG3 -0.00 0.11 -0.09 -0.04 2.34 2.32 1dypA1 GLY 157 H -0.04 0.54 0.29 -0.55 8.43 8.67 1dypA1 GLY 157 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 1dypA1 GLY 157 HA3 0.00 0.07 0.54 -0.51 4.01 4.11 1dypA1 ASP 158 H -0.04 0.55 -0.40 -0.55 8.40 7.95 1dypA1 ASP 158 HA -0.04 0.02 0.39 -0.75 4.63 4.25 1dypA1 ASP 158 HB2 -0.05 0.23 -0.12 -0.04 2.71 2.73 1dypA1 ASP 158 HB3 -0.05 0.06 -0.26 -0.04 2.70 2.41 1dypA1 VAL 159 H -0.05 0.14 0.19 -0.55 8.24 7.97 1dypA1 VAL 159 HA -0.18 0.26 1.09 -0.75 4.13 4.53 1dypA1 VAL 159 HB -0.06 -0.08 0.17 -0.04 2.12 2.11 1dypA1 VAL 159 HG13 -0.21 0.02 -0.08 -0.04 0.97 0.66 1dypA1 VAL 159 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 1dypA1 GLN 160 H -0.16 0.51 0.25 -0.55 8.47 8.53 1dypA1 GLN 160 HA -0.06 0.13 0.78 -0.75 4.36 4.46 1dypA1 GLN 160 HB2 -0.15 -0.03 -0.05 -0.04 2.15 1.88 1dypA1 GLN 160 HB3 -0.07 -0.10 -0.07 -0.04 2.02 1.74 1dypA1 GLN 160 HG2 -0.08 0.10 -0.04 -0.04 2.40 2.34 1dypA1 GLN 160 HG3 -0.12 -0.02 -0.13 -0.04 2.39 2.08 1dypA1 GLN 160 HE21 -0.05 -0.05 -0.08 -0.04 6.97 6.75 1dypA1 GLN 160 HE22 -0.06 0.61 -0.06 -0.04 7.69 8.14 1dypA1 TYR 161 H -0.11 0.28 0.15 -0.55 8.29 8.05 1dypA1 TYR 161 HA -0.06 0.25 0.69 -0.75 4.56 4.69 1dypA1 TYR 161 HB2 -0.17 0.03 -0.23 -0.04 3.06 2.66 1dypA1 TYR 161 HB3 -0.40 -0.14 -0.04 -0.04 2.98 2.35 1dypA1 TYR 161 HD2 -0.12 -0.00 -0.34 -0.04 7.15 6.64 1dypA1 TYR 161 HE2 0.45 0.12 -0.17 -0.04 6.85 7.21 1dypA1 SER 162 H -0.40 0.26 0.15 -0.55 8.46 7.93 1dypA1 SER 162 HA -0.21 0.26 1.06 -0.75 4.49 4.84 1dypA1 SER 162 HB2 -0.08 0.01 0.05 -0.04 3.95 3.89 1dypA1 SER 162 HB3 0.08 0.02 0.05 -0.04 3.93 4.04 1dypA1 GLU 163 H 0.48 0.52 0.27 -0.55 8.60 9.32 1dypA1 GLU 163 HA 0.18 0.23 0.85 -0.75 4.29 4.79 1dypA1 GLU 163 HB2 0.10 0.02 -0.19 -0.04 2.09 1.98 1dypA1 GLU 163 HB3 0.45 -0.09 0.07 -0.04 1.99 2.38 1dypA1 GLU 163 HG2 0.45 -0.03 -0.42 -0.04 2.34 2.31 1dypA1 GLU 163 HG3 0.71 0.14 -0.04 -0.04 2.34 3.10 1dypA1 ILE 164 H 0.17 0.33 0.12 -0.55 8.25 8.32 1dypA1 ILE 164 HA 0.03 0.20 1.01 -0.75 4.18 4.66 1dypA1 ILE 164 HB -0.11 0.02 0.07 -0.04 1.89 1.83 1dypA1 ILE 164 HG12 -0.34 0.02 -0.10 -0.04 1.49 1.03 1dypA1 ILE 164 HG13 0.08 -0.08 -0.27 -0.04 1.21 0.91 1dypA1 ILE 164 HG23 -0.20 -0.00 -0.26 -0.04 0.93 0.43 1dypA1 ILE 164 HD13 -0.10 0.02 -0.09 -0.04 0.88 0.67 1dypA1 ASP 165 H 0.29 0.78 0.16 -0.55 8.40 9.09 1dypA1 ASP 165 HA 0.32 0.07 0.87 -0.75 4.63 5.15 1dypA1 ASP 165 HB2 0.20 -0.11 0.08 -0.04 2.71 2.83 1dypA1 ASP 165 HB3 0.13 0.02 -0.13 -0.04 2.70 2.68 1dypA1 VAL 166 H 0.09 0.30 0.27 -0.55 8.24 8.36 1dypA1 VAL 166 HA 0.36 -0.00 0.31 -0.75 4.13 4.04 1dypA1 VAL 166 HB -0.02 0.07 0.04 -0.04 2.12 2.17 1dypA1 VAL 166 HG13 0.39 -0.00 -0.34 -0.04 0.97 0.97 1dypA1 VAL 166 HG23 -0.63 -0.02 -0.11 -0.04 0.95 0.15 1dypA1 VAL 167 H 0.22 0.49 0.15 -0.55 8.24 8.55 1dypA1 VAL 167 HA -0.07 0.33 0.54 -0.75 4.13 4.18 1dypA1 VAL 167 HB 0.36 0.11 -0.10 -0.04 2.12 2.45 1dypA1 VAL 167 HG13 -0.16 -0.03 -0.12 -0.04 0.97 0.63 1dypA1 VAL 167 HG23 -0.28 -0.01 -0.13 -0.04 0.95 0.48 1dypA1 GLU 168 H -0.22 0.58 0.25 -0.55 8.60 8.67 1dypA1 GLU 168 HA -0.07 0.26 0.83 -0.75 4.29 4.55 1dypA1 GLU 168 HB2 -0.09 -0.08 0.10 -0.04 2.09 1.97 1dypA1 GLU 168 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.87 1dypA1 GLU 168 HG2 -0.14 0.07 -0.02 -0.04 2.34 2.21 1dypA1 GLU 168 HG3 -0.07 0.00 -0.30 -0.04 2.34 1.94 1dypA1 LEU 169 H -0.10 0.73 0.17 -0.55 8.37 8.63 1dypA1 LEU 169 HA -0.12 0.08 0.91 -0.75 4.35 4.47 1dypA1 LEU 169 HB2 -0.10 0.06 0.10 -0.04 1.64 1.66 1dypA1 LEU 169 HB3 -0.10 -0.00 0.09 -0.04 1.64 1.59 1dypA1 LEU 169 HG -0.28 -0.03 -0.16 -0.04 1.64 1.13 1dypA1 LEU 169 HD13 -0.16 0.01 -0.11 -0.04 0.93 0.63 1dypA1 LEU 169 HD23 -0.09 -0.00 -0.03 -0.04 0.89 0.72 1dypA1 THR 170 H -0.13 0.21 0.22 -0.55 8.28 8.04 1dypA1 THR 170 HA -0.13 0.03 0.43 -0.75 4.39 3.97 1dypA1 THR 170 HB 0.21 -0.05 0.26 -0.04 4.32 4.71 1dypA1 THR 170 HG23 -0.27 0.00 0.10 -0.04 1.22 1.01 1dypA1 GLN 171 H 0.00 0.09 -0.18 -0.55 8.47 7.84 1dypA1 GLN 171 HA 0.07 0.22 0.87 -0.75 4.36 4.77 1dypA1 GLN 171 HB2 0.01 -0.09 0.04 -0.04 2.15 2.07 1dypA1 GLN 171 HB3 -0.01 0.14 -0.20 -0.04 2.02 1.91 1dypA1 GLN 171 HG2 -0.04 0.07 -0.24 -0.04 2.40 2.15 1dypA1 GLN 171 HG3 -0.03 -0.05 -0.32 -0.04 2.39 1.96 1dypA1 GLN 171 HE21 -0.04 -0.03 -0.10 -0.04 6.97 6.75 1dypA1 GLN 171 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.48 1dypA1 LYS 172 H 0.09 0.11 -0.06 -0.55 8.42 8.01 1dypA1 LYS 172 HA 0.02 0.20 0.81 -0.75 4.32 4.59 1dypA1 LYS 172 HB2 0.01 0.14 0.04 -0.04 1.87 2.02 1dypA1 LYS 172 HB3 0.02 -0.19 0.15 -0.04 1.79 1.72 1dypA1 LYS 172 HG2 -0.01 -0.02 -0.31 -0.04 1.46 1.08 1dypA1 LYS 172 HG3 0.00 0.02 -0.13 -0.04 1.46 1.30 1dypA1 LYS 172 HD2 -0.02 -0.07 0.00 -0.04 1.69 1.56 1dypA1 LYS 172 HD3 -0.03 0.12 -0.04 -0.04 1.68 1.68 1dypA1 LYS 172 HE2 -0.03 -0.00 -0.10 -0.04 2.99 2.81 1dypA1 LYS 172 HE3 -0.12 -0.01 -0.07 -0.04 2.99 2.75 1dypA1 SER 173 H 0.04 0.10 0.10 -0.55 8.46 8.15 1dypA1 SER 173 HA 0.07 0.13 0.34 -0.75 4.49 4.27 1dypA1 SER 173 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 1dypA1 SER 173 HB3 0.02 0.00 0.11 -0.04 3.93 4.02 1dypA1 ALA 174 H 0.07 0.05 -0.08 -0.55 8.40 7.88 1dypA1 ALA 174 HA 0.12 0.21 0.88 -0.75 4.34 4.79 1dypA1 ALA 174 HB3 0.01 -0.00 0.04 -0.04 1.41 1.42 1dypA1 VAL 175 H -0.20 0.18 0.14 -0.55 8.24 7.82 1dypA1 VAL 175 HA -1.20 0.13 0.35 -0.75 4.13 2.66 1dypA1 VAL 175 HB -0.77 0.06 0.13 -0.04 2.12 1.49 1dypA1 VAL 175 HG13 -0.21 -0.01 -0.03 -0.04 0.97 0.69 1dypA1 VAL 175 HG23 -0.60 0.02 0.05 -0.04 0.95 0.38 1dypA1 ARG 176 H -0.24 -0.00 -0.25 -0.55 8.46 7.41 1dypA1 ARG 176 HA -0.33 0.23 0.75 -0.75 4.34 4.24 1dypA1 ARG 176 HB2 -0.45 -0.07 0.04 -0.04 1.90 1.38 1dypA1 ARG 176 HB3 -0.66 0.13 0.22 -0.04 1.80 1.44 1dypA1 ARG 176 HG2 -0.26 0.12 -0.06 -0.04 1.67 1.42 1dypA1 ARG 176 HG3 -0.21 -0.13 -0.05 -0.04 1.67 1.24 1dypA1 ARG 176 HD2 -0.16 -0.05 -0.07 -0.04 3.22 2.90 1dypA1 ARG 176 HD3 -0.29 0.20 -0.16 -0.04 3.22 2.92 1dypA1 GLU 177 H -0.19 0.39 -0.31 -0.55 8.60 7.94 1dypA1 GLU 177 HA -0.14 0.24 0.89 -0.75 4.29 4.53 1dypA1 GLU 177 HB2 -0.03 -0.12 0.08 -0.04 2.09 1.98 1dypA1 GLU 177 HB3 -0.04 -0.00 0.16 -0.04 1.99 2.06 1dypA1 GLU 177 HG2 0.01 -0.12 -0.03 -0.04 2.34 2.17 1dypA1 GLU 177 HG3 -0.00 0.06 -0.21 -0.04 2.34 2.15 1dypA1 SER 178 H -0.02 0.76 0.48 -0.55 8.46 9.12 1dypA1 SER 178 HA -0.10 0.18 1.07 -0.75 4.49 4.88 1dypA1 SER 178 HB2 -0.10 0.04 0.04 -0.04 3.95 3.88 1dypA1 SER 178 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 1dypA1 ASP 179 H -0.23 0.59 0.34 -0.55 8.40 8.55 1dypA1 ASP 179 HA -0.11 0.25 1.06 -0.75 4.63 5.08 1dypA1 ASP 179 HB2 -0.10 0.03 0.12 -0.04 2.71 2.72 1dypA1 ASP 179 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 1dypA1 HIS 180 H -0.25 0.53 0.09 -0.55 8.41 8.24 1dypA1 HIS 180 HA -0.15 0.26 0.57 -0.75 4.63 4.55 1dypA1 HIS 180 HB2 -0.91 -0.05 0.16 -0.04 3.26 2.43 1dypA1 HIS 180 HB3 -1.27 0.06 0.09 -0.04 3.20 2.05 1dypA1 HIS 180 HD2 -0.14 0.12 -0.29 -0.04 6.97 6.61 1dypA1 HIS 180 HE1 0.31 -0.05 -0.07 -0.04 7.75 7.91 1dypA1 ASP 181 H -0.03 0.10 -0.08 -0.55 8.40 7.84 1dypA1 ASP 181 HA -0.23 0.25 1.01 -0.75 4.63 4.91 1dypA1 ASP 181 HB2 0.09 -0.05 -0.02 -0.04 2.71 2.69 1dypA1 ASP 181 HB3 -0.04 0.10 0.24 -0.04 2.70 2.95 1dypA1 LEU 182 H -0.04 0.60 0.36 -0.55 8.37 8.75 1dypA1 LEU 182 HA 0.11 0.19 0.92 -0.75 4.35 4.82 1dypA1 LEU 182 HB2 -0.15 -0.03 0.12 -0.04 1.64 1.54 1dypA1 LEU 182 HB3 -0.63 0.00 0.04 -0.04 1.64 1.00 1dypA1 LEU 182 HG 0.01 -0.02 -0.40 -0.04 1.64 1.19 1dypA1 LEU 182 HD13 -1.20 0.03 -0.03 -0.04 0.93 -0.30 1dypA1 LEU 182 HD23 -0.64 -0.00 0.02 -0.04 0.89 0.22 1dypA1 HIS 183 H 0.58 0.64 0.33 -0.55 8.41 9.42 1dypA1 HIS 183 HA 0.46 0.16 0.86 -0.75 4.63 5.35 1dypA1 HIS 183 HB2 0.53 -0.02 -0.02 -0.04 3.26 3.71 1dypA1 HIS 183 HB3 0.77 -0.00 0.01 -0.04 3.20 3.93 1dypA1 HIS 183 HD2 0.28 -0.01 -0.01 -0.04 6.97 7.19 1dypA1 HIS 183 HE1 0.03 -0.02 -0.18 -0.04 7.75 7.53 1dypA1 ASN 184 H 0.43 0.29 0.23 -0.55 8.53 8.94 1dypA1 ASN 184 HA 0.06 0.13 0.39 -0.75 4.76 4.59 1dypA1 ASN 184 HB2 -0.34 0.10 0.20 -0.04 2.88 2.80 1dypA1 ASN 184 HB3 -0.07 0.09 -0.06 -0.04 2.79 2.71 1dypA1 ASN 184 HD21 -0.63 -0.02 -0.20 -0.04 7.03 6.14 1dypA1 ASN 184 HD22 -0.62 0.02 -0.35 -0.04 7.74 6.75 1dypA1 ILE 185 H -0.27 0.45 0.31 -0.55 8.25 8.19 1dypA1 ILE 185 HA -0.51 0.40 0.91 -0.75 4.18 4.22 1dypA1 ILE 185 HB -0.37 -0.15 0.10 -0.04 1.89 1.42 1dypA1 ILE 185 HG12 -2.15 0.04 -0.18 -0.04 1.49 -0.83 1dypA1 ILE 185 HG13 -1.62 -0.05 -0.36 -0.04 1.21 -0.87 1dypA1 ILE 185 HG23 -0.33 -0.00 -0.30 -0.04 0.93 0.26 1dypA1 ILE 185 HD13 -0.63 0.00 -0.16 -0.04 0.88 0.05 1dypA1 VAL 186 H -0.33 0.72 0.34 -0.55 8.24 8.42 1dypA1 VAL 186 HA -0.27 0.30 1.08 -0.75 4.13 4.48 1dypA1 VAL 186 HB -0.82 -0.01 -0.14 -0.04 2.12 1.10 1dypA1 VAL 186 HG13 -0.59 0.00 -0.10 -0.04 0.97 0.24 1dypA1 VAL 186 HG23 -0.32 0.04 -0.22 -0.04 0.95 0.42 1dypA1 VAL 187 H -0.14 0.69 0.12 -0.55 8.24 8.36 1dypA1 VAL 187 HA -0.09 0.17 0.33 -0.75 4.13 3.79 1dypA1 VAL 187 HB -0.06 -0.13 0.14 -0.04 2.12 2.03 1dypA1 VAL 187 HG13 -0.04 -0.02 -0.54 -0.04 0.97 0.34 1dypA1 VAL 187 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 1dypA1 LYS 188 H -0.05 0.89 0.29 -0.55 8.42 8.99 1dypA1 LYS 188 HA -0.03 0.07 0.90 -0.75 4.32 4.51 1dypA1 LYS 188 HB2 -0.02 0.10 0.15 -0.04 1.87 2.06 1dypA1 LYS 188 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1dypA1 LYS 188 HG2 -0.05 -0.02 -0.08 -0.04 1.46 1.27 1dypA1 LYS 188 HG3 -0.13 0.09 -0.29 -0.04 1.46 1.09 1dypA1 LYS 188 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.63 1dypA1 LYS 188 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1dypA1 LYS 188 HE2 -0.06 -0.03 -0.07 -0.04 2.99 2.79 1dypA1 LYS 188 HE3 -0.26 0.04 -0.09 -0.04 2.99 2.64 1dypA1 ASN 189 H 0.00 0.16 0.13 -0.55 8.53 8.27 1dypA1 ASN 189 HA 0.01 0.02 0.34 -0.75 4.76 4.37 1dypA1 ASN 189 HB2 0.02 0.22 0.00 -0.04 2.88 3.08 1dypA1 ASN 189 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 1dypA1 ASN 189 HD21 0.03 0.00 -0.04 -0.04 7.03 6.99 1dypA1 ASN 189 HD22 0.03 0.07 -0.12 -0.04 7.74 7.69 1dypA1 GLY 190 H -0.01 -0.00 -0.32 -0.55 8.43 7.55 1dypA1 GLY 190 HA2 -0.01 0.03 0.18 -0.51 4.01 3.69 1dypA1 GLY 190 HA3 -0.00 0.07 0.35 -0.51 4.01 3.92 1dypA1 LYS 191 H -0.01 0.38 -0.64 -0.55 8.42 7.60 1dypA1 LYS 191 HA -0.01 0.26 1.01 -0.75 4.32 4.83 1dypA1 LYS 191 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 1dypA1 LYS 191 HB3 0.01 0.11 0.07 -0.04 1.79 1.94 1dypA1 PRO 192 HA -0.10 0.01 0.20 -0.51 4.44 4.04 1dypA1 PRO 192 HB2 -0.03 -0.01 0.05 -0.04 2.28 2.25 1dypA1 PRO 192 HB3 -0.10 0.01 -0.06 -0.04 2.02 1.83 1dypA1 PRO 192 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 1dypA1 PRO 192 HG3 -0.05 0.08 -0.03 -0.04 2.03 2.00 1dypA1 PRO 192 HD2 -0.00 0.08 0.19 -0.04 3.68 3.90 1dypA1 PRO 192 HD3 -0.02 0.25 0.17 -0.04 3.65 4.01 1dypA1 THR 193 H -0.14 0.64 0.30 -0.55 8.28 8.53 1dypA1 THR 193 HA 0.05 0.15 1.08 -0.75 4.39 4.92 1dypA1 THR 193 HB -0.11 0.04 0.22 -0.04 4.32 4.42 1dypA1 THR 193 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1dypA1 TRP 194 H 0.30 0.14 0.11 -0.55 7.97 7.97 1dypA1 TRP 194 HA 0.03 0.29 0.68 -0.75 4.62 4.86 1dypA1 TRP 194 HB2 0.08 -0.04 0.11 -0.04 3.23 3.35 1dypA1 TRP 194 HB3 0.13 0.04 0.06 -0.04 3.23 3.41 1dypA1 TRP 194 HD1 0.02 0.00 -0.06 -0.04 7.22 7.15 1dypA1 TRP 194 HE1 -0.03 -0.01 -0.08 -0.04 10.20 10.04 1dypA1 TRP 194 HE3 0.22 0.06 0.08 -0.04 7.59 7.90 1dypA1 TRP 194 HZ2 -0.21 -0.01 -0.09 -0.04 7.44 7.09 1dypA1 TRP 194 HZ3 0.39 -0.05 -0.09 -0.04 7.13 7.34 1dypA1 TRP 194 HH2 -0.30 0.02 -0.13 -0.04 7.19 6.74 1dypA1 ARG 196 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1dypA1 ARG 196 HB2 0.18 -0.16 -0.03 -0.04 1.90 1.86 1dypA1 ARG 196 HB3 0.07 0.02 0.06 -0.04 1.80 1.91 1dypA1 ARG 196 HG2 0.50 0.04 0.05 -0.04 1.67 2.22 1dypA1 ARG 196 HG3 0.42 -0.02 -0.18 -0.04 1.67 1.85 1dypA1 ARG 196 HD2 0.23 -0.05 -0.08 -0.04 3.22 3.29 1dypA1 ARG 196 HD3 0.24 0.02 -0.05 -0.04 3.22 3.38 1dypA1 PRO 197 HA 0.05 0.05 0.09 -0.51 4.44 4.13 1dypA1 PRO 197 HB2 -0.18 -0.03 -0.10 -0.04 2.28 1.93 1dypA1 PRO 197 HB3 -0.03 0.25 0.05 -0.04 2.02 2.25 1dypA1 PRO 197 HG2 -0.16 -0.08 0.03 -0.04 2.03 1.77 1dypA1 PRO 197 HG3 -0.13 0.04 0.01 -0.04 2.03 1.91 1dypA1 PRO 197 HD2 -0.38 0.03 0.17 -0.04 3.68 3.46 1dypA1 PRO 197 HD3 -0.68 0.39 0.17 -0.04 3.65 3.49 1dypA1 GLY 198 H -0.08 0.10 -0.26 -0.55 8.43 7.64 1dypA1 GLY 198 HA2 -0.14 0.09 0.38 -0.51 4.01 3.83 1dypA1 GLY 198 HA3 -0.10 -0.00 0.21 -0.51 4.01 3.61 1dypA1 SER 199 H 0.10 0.14 -0.27 -0.55 8.46 7.88 1dypA1 SER 199 HA -0.09 0.10 0.68 -0.75 4.49 4.42 1dypA1 SER 199 HB2 -0.11 -0.01 0.07 -0.04 3.95 3.85 1dypA1 SER 199 HB3 0.10 0.00 0.03 -0.04 3.93 4.02 1dypA1 PHE 200 H 0.26 0.58 -0.14 -0.55 8.34 8.48 1dypA1 PHE 200 HA 0.08 0.12 0.80 -0.75 4.62 4.87 1dypA1 PHE 200 HB2 0.15 0.14 0.08 -0.04 3.15 3.47 1dypA1 PHE 200 HB3 0.14 -0.16 0.11 -0.04 3.06 3.11 1dypA1 PHE 200 HD2 0.12 0.01 -0.04 -0.04 7.28 7.33 1dypA1 PHE 200 HE2 0.10 0.00 0.01 -0.04 7.38 7.45 1dypA1 PHE 200 HZ 0.08 -0.04 -0.03 -0.04 7.32 7.28 1dypA1 PRO 201 HA 0.14 0.06 0.50 -0.51 4.44 4.63 1dypA1 PRO 201 HB2 0.10 0.00 0.00 -0.04 2.28 2.34 1dypA1 PRO 201 HB3 0.04 0.12 0.12 -0.04 2.02 2.26 1dypA1 PRO 201 HG2 0.04 -0.10 0.07 -0.04 2.03 2.00 1dypA1 PRO 201 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 1dypA1 PRO 201 HD2 -0.02 0.15 -0.11 -0.04 3.68 3.65 1dypA1 PRO 201 HD3 -0.01 0.27 -0.39 -0.04 3.65 3.48 1dypA1 GLN 202 H 0.11 0.11 -0.14 -0.55 8.47 8.00 1dypA1 GLN 202 HA 0.06 0.12 0.43 -0.75 4.36 4.23 1dypA1 GLN 202 HB2 0.07 -0.01 0.11 -0.04 2.15 2.28 1dypA1 GLN 202 HB3 0.12 -0.03 0.06 -0.04 2.02 2.13 1dypA1 GLN 202 HG2 0.09 0.01 -0.12 -0.04 2.40 2.34 1dypA1 GLN 202 HG3 0.06 0.04 0.10 -0.04 2.39 2.55 1dypA1 GLN 202 HE21 0.06 -0.02 0.00 -0.04 6.97 6.97 1dypA1 GLN 202 HE22 0.09 0.01 -0.02 -0.04 7.69 7.72 1dypA1 THR 203 H 0.21 0.13 -0.22 -0.55 8.28 7.84 1dypA1 THR 203 HA 0.16 0.18 0.92 -0.75 4.39 4.89 1dypA1 THR 203 HB 0.37 -0.02 0.02 -0.04 4.32 4.66 1dypA1 THR 203 HG23 0.20 -0.03 -0.04 -0.04 1.22 1.31 1dypA1 ASN 204 H 0.18 0.39 0.04 -0.55 8.53 8.60 1dypA1 ASN 204 HA 0.03 0.21 1.04 -0.75 4.76 5.29 1dypA1 ASN 204 HB2 0.19 0.12 -0.24 -0.04 2.88 2.90 1dypA1 ASN 204 HB3 0.09 0.15 0.06 -0.04 2.79 3.04 1dypA1 ASN 204 HD21 0.49 -0.09 -0.25 -0.04 7.03 7.15 1dypA1 ASN 204 HD22 0.31 0.23 -0.25 -0.04 7.74 7.99 1dypA1 HIS 205 H 0.07 0.59 0.12 -0.55 8.41 8.65 1dypA1 HIS 205 HA -0.16 0.13 1.17 -0.75 4.63 5.01 1dypA1 HIS 205 HB2 -0.05 -0.06 -0.05 -0.04 3.26 3.06 1dypA1 HIS 205 HB3 -0.04 0.02 0.19 -0.04 3.20 3.33 1dypA1 HIS 205 HD2 -0.04 -0.00 -0.09 -0.04 6.97 6.79 1dypA1 HIS 205 HE1 -0.08 0.01 -0.15 -0.04 7.75 7.49 1dypA1 ASN 206 H -0.48 0.17 -0.03 -0.55 8.53 7.64 1dypA1 ASN 206 HA -0.45 0.14 0.86 -0.75 4.76 4.56 1dypA1 ASN 206 HB2 -0.75 0.25 0.28 -0.04 2.88 2.62 1dypA1 ASN 206 HB3 -0.45 0.14 0.13 -0.04 2.79 2.57 1dypA1 ASN 206 HD21 -0.99 -0.08 -0.25 -0.04 7.03 5.68 1dypA1 ASN 206 HD22 -1.85 0.47 -0.02 -0.04 7.74 6.30 1dypA1 GLY 207 H -0.50 0.16 0.10 -0.55 8.43 7.64 1dypA1 GLY 207 HA2 -0.08 0.21 0.92 -0.51 4.01 4.55 1dypA1 GLY 207 HA3 -0.06 -0.06 0.31 -0.51 4.01 3.69 1dypA1 TYR 208 H 0.12 0.57 0.36 -0.55 8.29 8.78 1dypA1 TYR 208 HA -0.01 0.12 0.87 -0.75 4.56 4.78 1dypA1 TYR 208 HB2 -0.01 0.15 -0.26 -0.04 3.06 2.90 1dypA1 TYR 208 HB3 0.17 -0.03 -0.02 -0.04 2.98 3.05 1dypA1 TYR 208 HD2 0.02 -0.01 -0.04 -0.04 7.15 7.07 1dypA1 TYR 208 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.70 1dypA1 HIS 209 H -0.34 0.20 0.13 -0.55 8.41 7.86 1dypA1 HIS 209 HA -0.26 0.14 0.87 -0.75 4.63 4.62 1dypA1 HIS 209 HB2 -0.17 -0.06 0.04 -0.04 3.26 3.03 1dypA1 HIS 209 HB3 -0.28 -0.01 0.18 -0.04 3.20 3.04 1dypA1 HIS 209 HD2 -0.12 -0.08 -0.07 -0.04 6.97 6.66 1dypA1 HIS 209 HE1 -0.12 -0.03 -0.05 -0.04 7.75 7.51 1dypA1 LEU 210 H -0.58 0.84 0.35 -0.55 8.37 8.44 1dypA1 LEU 210 HA -0.64 0.07 0.45 -0.75 4.35 3.47 1dypA1 LEU 210 HB2 -0.63 0.04 0.29 -0.04 1.64 1.30 1dypA1 LEU 210 HB3 -1.32 -0.05 0.10 -0.04 1.64 0.33 1dypA1 LEU 210 HG -0.19 0.04 0.07 -0.04 1.64 1.53 1dypA1 LEU 210 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.68 1dypA1 LEU 210 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.88 1dypA1 PRO 211 HA -0.09 0.11 0.59 -0.51 4.44 4.54 1dypA1 PRO 211 HB2 0.09 -0.02 0.19 -0.04 2.28 2.50 1dypA1 PRO 211 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1dypA1 PRO 211 HG2 0.34 0.02 -0.05 -0.04 2.03 2.31 1dypA1 PRO 211 HG3 0.18 0.04 0.06 -0.04 2.03 2.27 1dypA1 PRO 211 HD2 -0.34 0.07 0.18 -0.04 3.68 3.55 1dypA1 PRO 211 HD3 -0.15 0.20 0.19 -0.04 3.65 3.85 1dypA1 PHE 212 H -0.66 0.24 -0.66 -0.55 8.34 6.71 1dypA1 PHE 212 HA -0.06 0.06 0.49 -0.75 4.62 4.36 1dypA1 PHE 212 HB2 -0.07 0.04 0.01 -0.04 3.15 3.09 1dypA1 PHE 212 HB3 -0.03 0.10 -0.17 -0.04 3.06 2.93 1dypA1 PHE 212 HD2 -0.22 0.04 -0.62 -0.04 7.28 6.43 1dypA1 PHE 212 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.06 1dypA1 PHE 212 HZ -0.15 -0.02 -0.08 -0.04 7.32 7.03 1dypA1 ASP 213 H 0.14 0.16 0.10 -0.55 8.40 8.26 1dypA1 ASP 213 HA -0.09 0.15 0.62 -0.75 4.63 4.57 1dypA1 ASP 213 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 1dypA1 ASP 213 HB3 0.05 -0.00 0.18 -0.04 2.70 2.89 1dypA1 PRO 214 HA 0.29 0.17 0.36 -0.51 4.44 4.75 1dypA1 PRO 214 HB2 0.10 0.00 0.05 -0.04 2.28 2.39 1dypA1 PRO 214 HB3 0.18 0.02 0.07 -0.04 2.02 2.25 1dypA1 PRO 214 HG2 -0.09 0.04 0.02 -0.04 2.03 1.95 1dypA1 PRO 214 HG3 -0.12 0.07 0.13 -0.04 2.03 2.06 1dypA1 PRO 214 HD2 -0.15 0.01 0.16 -0.04 3.68 3.65 1dypA1 PRO 214 HD3 -0.20 0.24 0.24 -0.04 3.65 3.89 1dypA1 ARG 215 H 0.00 -0.02 -0.59 -0.55 8.46 7.30 1dypA1 ARG 215 HA -0.03 0.17 0.52 -0.75 4.34 4.24 1dypA1 ARG 215 HB2 -0.03 -0.10 -0.08 -0.04 1.90 1.65 1dypA1 ARG 215 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.65 1dypA1 ARG 215 HG2 -0.05 0.27 -0.23 -0.04 1.67 1.62 1dypA1 ARG 215 HG3 -0.08 -0.17 -0.11 -0.04 1.67 1.26 1dypA1 ARG 215 HD2 -0.02 0.10 0.03 -0.04 3.22 3.28 1dypA1 ARG 215 HD3 -0.04 0.02 -0.13 -0.04 3.22 3.02 1dypA1 ASN 216 H 0.08 0.44 -0.25 -0.55 8.53 8.26 1dypA1 ASN 216 HA -0.01 0.09 0.90 -0.75 4.76 4.98 1dypA1 ASN 216 HB2 0.04 -0.10 0.04 -0.04 2.88 2.82 1dypA1 ASN 216 HB3 0.11 0.06 0.19 -0.04 2.79 3.11 1dypA1 ASN 216 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 1dypA1 ASN 216 HD22 0.06 0.03 -0.11 -0.04 7.74 7.68 1dypA1 ASP 217 H -0.07 0.10 0.10 -0.55 8.40 7.98 1dypA1 ASP 217 HA -0.06 -0.03 0.32 -0.75 4.63 4.11 1dypA1 ASP 217 HB2 -0.03 -0.11 -0.31 -0.04 2.71 2.21 1dypA1 ASP 217 HB3 -0.20 0.22 0.11 -0.04 2.70 2.79 1dypA1 PHE 218 H 0.13 0.02 0.12 -0.55 8.34 8.05 1dypA1 PHE 218 HA -0.05 0.37 0.59 -0.75 4.62 4.77 1dypA1 PHE 218 HB2 -0.14 -0.07 0.02 -0.04 3.15 2.92 1dypA1 PHE 218 HB3 -0.12 -0.03 -0.16 -0.04 3.06 2.71 1dypA1 PHE 218 HD2 -0.07 -0.04 -0.21 -0.04 7.28 6.92 1dypA1 PHE 218 HE2 -0.04 -0.01 -0.24 -0.04 7.38 7.06 1dypA1 PHE 218 HZ -0.03 0.01 -0.14 -0.04 7.32 7.12 1dypA1 HIS 219 H 0.15 0.64 0.35 -0.55 8.41 9.01 1dypA1 HIS 219 HA -0.17 0.08 0.78 -0.75 4.63 4.57 1dypA1 HIS 219 HB2 -0.04 0.08 0.05 -0.04 3.26 3.31 1dypA1 HIS 219 HB3 -0.38 -0.09 0.07 -0.04 3.20 2.76 1dypA1 HIS 219 HD2 -0.08 0.20 -0.23 -0.04 6.97 6.81 1dypA1 HIS 219 HE1 -0.70 -0.09 -0.07 -0.04 7.75 6.85 1dypA1 THR 220 H -0.09 0.09 0.23 -0.55 8.28 7.96 1dypA1 THR 220 HA 0.00 0.36 1.13 -0.75 4.39 5.12 1dypA1 THR 220 HB 0.12 0.05 -0.05 -0.04 4.32 4.40 1dypA1 THR 220 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1dypA1 TYR 221 H 0.24 0.72 0.44 -0.55 8.29 9.14 1dypA1 TYR 221 HA 0.29 0.28 1.07 -0.75 4.56 5.45 1dypA1 TYR 221 HB2 0.31 -0.02 0.21 -0.04 3.06 3.51 1dypA1 TYR 221 HB3 0.40 0.08 0.00 -0.04 2.98 3.42 1dypA1 TYR 221 HD2 0.26 0.08 0.02 -0.04 7.15 7.47 1dypA1 TYR 221 HE2 0.24 0.08 -0.04 -0.04 6.85 7.09 1dypA1 GLY 222 H 0.38 0.60 0.37 -0.55 8.43 9.24 1dypA1 GLY 222 HA2 0.28 0.27 1.14 -0.51 4.01 5.19 1dypA1 GLY 222 HA3 0.14 -0.06 0.42 -0.51 4.01 3.99 1dypA1 VAL 223 H -0.16 0.55 0.44 -0.55 8.24 8.52 1dypA1 VAL 223 HA 0.08 0.32 0.94 -0.75 4.13 4.71 1dypA1 VAL 223 HB -0.26 0.05 -0.16 -0.04 2.12 1.71 1dypA1 VAL 223 HG13 -0.21 -0.01 -0.08 -0.04 0.97 0.64 1dypA1 VAL 223 HG23 -0.94 -0.00 -0.23 -0.04 0.95 -0.27 1dypA1 ASN 224 H 0.15 0.70 0.39 -0.55 8.53 9.22 1dypA1 ASN 224 HA 0.35 0.19 1.11 -0.75 4.76 5.66 1dypA1 ASN 224 HB2 0.51 -0.02 0.04 -0.04 2.88 3.37 1dypA1 ASN 224 HB3 0.30 -0.05 0.18 -0.04 2.79 3.18 1dypA1 ASN 224 HD21 0.29 -0.03 -0.12 -0.04 7.03 7.13 1dypA1 ASN 224 HD22 0.23 -0.01 -0.09 -0.04 7.74 7.83 1dypA1 VAL 225 H 0.28 0.77 0.37 -0.55 8.24 9.11 1dypA1 VAL 225 HA 0.04 0.23 1.18 -0.75 4.13 4.82 1dypA1 VAL 225 HB 0.31 0.04 0.26 -0.04 2.12 2.69 1dypA1 VAL 225 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 1dypA1 VAL 225 HG23 -0.06 0.01 -0.15 -0.04 0.95 0.70 1dypA1 THR 226 H 0.09 0.77 0.40 -0.55 8.28 8.99 1dypA1 THR 226 HA 0.00 0.14 0.90 -0.75 4.39 4.68 1dypA1 THR 226 HB -0.05 -0.04 0.20 -0.04 4.32 4.39 1dypA1 THR 226 HG23 0.09 0.05 -0.17 -0.04 1.22 1.15 1dypA1 LYS 227 H -0.42 0.13 0.18 -0.55 8.42 7.76 1dypA1 LYS 227 HA 0.08 0.17 0.43 -0.75 4.32 4.24 1dypA1 LYS 227 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1dypA1 LYS 227 HB3 -0.55 0.00 0.13 -0.04 1.79 1.33 1dypA1 LYS 227 HG2 -0.24 -0.06 0.13 -0.04 1.46 1.25 1dypA1 LYS 227 HG3 -0.09 0.02 -0.07 -0.04 1.46 1.28 1dypA1 LYS 227 HD2 -0.10 -0.01 0.01 -0.04 1.69 1.55 1dypA1 LYS 227 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 1dypA1 LYS 227 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.90 1dypA1 LYS 227 HE3 -0.11 0.03 0.04 -0.04 2.99 2.91 1dypA1 ASP 228 H -0.02 -0.10 -0.27 -0.55 8.40 7.46 1dypA1 ASP 228 HA 0.09 0.33 1.00 -0.75 4.63 5.29 1dypA1 ASP 228 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 1dypA1 ASP 228 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1dypA1 LYS 229 H 0.04 0.02 0.04 -0.55 8.42 7.97 1dypA1 LYS 229 HA 0.06 0.23 1.06 -0.75 4.32 4.92 1dypA1 LYS 229 HB2 0.05 -0.06 -0.05 -0.04 1.87 1.76 1dypA1 LYS 229 HB3 0.04 0.09 0.02 -0.04 1.79 1.91 1dypA1 LYS 229 HG2 0.04 -0.20 -0.55 -0.04 1.46 0.71 1dypA1 LYS 229 HG3 0.04 -0.00 -0.12 -0.04 1.46 1.34 1dypA1 LYS 229 HD2 0.05 0.02 -0.08 -0.04 1.69 1.64 1dypA1 LYS 229 HD3 0.06 0.14 0.04 -0.04 1.68 1.88 1dypA1 LYS 229 HE2 0.04 -0.02 -0.09 -0.04 2.99 2.88 1dypA1 LYS 229 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.88 1dypA1 ILE 230 H 0.00 0.62 0.30 -0.55 8.25 8.63 1dypA1 ILE 230 HA -0.20 0.32 1.01 -0.75 4.18 4.55 1dypA1 ILE 230 HB -0.31 -0.04 0.04 -0.04 1.89 1.53 1dypA1 ILE 230 HG12 -0.14 0.08 -0.09 -0.04 1.49 1.29 1dypA1 ILE 230 HG13 -0.04 -0.15 -0.52 -0.04 1.21 0.46 1dypA1 ILE 230 HG23 -1.27 0.01 -0.17 -0.04 0.93 -0.55 1dypA1 ILE 230 HD13 -0.23 0.00 -0.15 -0.04 0.88 0.47 1dypA1 THR 231 H -0.17 0.58 0.32 -0.55 8.28 8.45 1dypA1 THR 231 HA 0.08 0.30 1.15 -0.75 4.39 5.17 1dypA1 THR 231 HB 0.14 -0.09 0.16 -0.04 4.32 4.49 1dypA1 THR 231 HG23 -0.31 0.03 -0.02 -0.04 1.22 0.88 1dypA1 TRP 232 H 0.39 0.60 0.30 -0.55 7.97 8.72 1dypA1 TRP 232 HA 0.08 0.26 1.09 -0.75 4.62 5.29 1dypA1 TRP 232 HB2 -0.20 -0.14 0.08 -0.04 3.23 2.93 1dypA1 TRP 232 HB3 -0.16 0.11 0.05 -0.04 3.23 3.18 1dypA1 TRP 232 HD1 0.18 0.33 0.19 -0.04 7.22 7.88 1dypA1 TRP 232 HE1 0.02 0.40 -0.18 -0.04 10.20 10.41 1dypA1 TRP 232 HE3 -0.10 -0.01 -0.52 -0.04 7.59 6.92 1dypA1 TRP 232 HZ2 -0.19 0.07 -0.30 -0.04 7.44 6.98 1dypA1 TRP 232 HZ3 -0.11 -0.08 -0.24 -0.04 7.13 6.66 1dypA1 TRP 232 HH2 -0.29 -0.01 -0.21 -0.04 7.19 6.63 1dypA1 TYR 233 H 0.41 0.85 0.44 -0.55 8.29 9.44 1dypA1 TYR 233 HA 0.02 0.36 1.07 -0.75 4.56 5.26 1dypA1 TYR 233 HB2 0.19 -0.11 -0.06 -0.04 3.06 3.05 1dypA1 TYR 233 HB3 0.10 -0.10 -0.22 -0.04 2.98 2.72 1dypA1 TYR 233 HD2 0.12 0.09 -0.42 -0.04 7.15 6.90 1dypA1 TYR 233 HE2 0.10 0.01 -0.13 -0.04 6.85 6.78 1dypA1 VAL 234 H 0.07 0.65 0.19 -0.55 8.24 8.61 1dypA1 VAL 234 HA 0.05 0.33 1.00 -0.75 4.13 4.75 1dypA1 VAL 234 HB -0.02 -0.01 0.10 -0.04 2.12 2.14 1dypA1 VAL 234 HG13 0.25 -0.00 -0.08 -0.04 0.97 1.09 1dypA1 VAL 234 HG23 0.15 -0.00 -0.17 -0.04 0.95 0.89 1dypA1 ASP 235 H 0.00 0.71 0.30 -0.55 8.40 8.87 1dypA1 ASP 235 HA 0.04 -0.03 0.41 -0.75 4.63 4.30 1dypA1 ASP 235 HB2 0.20 0.12 -0.15 -0.04 2.71 2.83 1dypA1 ASP 235 HB3 0.10 0.01 0.28 -0.04 2.70 3.04 1dypA1 GLY 236 H 0.13 0.06 -0.34 -0.55 8.43 7.73 1dypA1 GLY 236 HA2 0.09 -0.02 0.20 -0.51 4.01 3.78 1dypA1 GLY 236 HA3 0.07 0.14 0.45 -0.51 4.01 4.16 1dypA1 GLU 237 H 0.12 0.52 -0.47 -0.55 8.60 8.23 1dypA1 GLU 237 HA 0.08 0.09 0.70 -0.75 4.29 4.41 1dypA1 GLU 237 HB2 0.06 0.09 0.09 -0.04 2.09 2.28 1dypA1 GLU 237 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1dypA1 GLU 237 HG2 0.10 0.10 -0.02 -0.04 2.34 2.48 1dypA1 GLU 237 HG3 0.12 -0.02 0.02 -0.04 2.34 2.42 1dypA1 ILE 238 H -0.03 0.12 0.17 -0.55 8.25 7.97 1dypA1 ILE 238 HA -0.42 0.28 0.75 -0.75 4.18 4.04 1dypA1 ILE 238 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 1dypA1 ILE 238 HG12 -0.70 0.05 -0.04 -0.04 1.49 0.75 1dypA1 ILE 238 HG13 -0.05 -0.00 0.04 -0.04 1.21 1.16 1dypA1 ILE 238 HG23 -0.18 0.01 -0.06 -0.04 0.93 0.65 1dypA1 ILE 238 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1dypA1 VAL 239 H -0.28 0.57 0.28 -0.55 8.24 8.26 1dypA1 VAL 239 HA -0.35 0.18 0.91 -0.75 4.13 4.12 1dypA1 VAL 239 HB -1.06 -0.03 0.02 -0.04 2.12 1.01 1dypA1 VAL 239 HG13 -0.99 0.03 -0.21 -0.04 0.97 -0.24 1dypA1 VAL 239 HG23 -0.79 0.01 -0.32 -0.04 0.95 -0.20 1dypA1 GLY 240 H -0.11 0.26 0.20 -0.55 8.43 8.23 1dypA1 GLY 240 HA2 -0.14 0.11 0.52 -0.51 4.01 4.00 1dypA1 GLY 240 HA3 -0.25 0.11 0.36 -0.51 4.01 3.73 1dypA1 GLU 241 H 0.03 0.34 0.19 -0.55 8.60 8.62 1dypA1 GLU 241 HA 0.33 0.37 0.81 -0.75 4.29 5.04 1dypA1 GLU 241 HB2 0.05 0.02 0.03 -0.04 2.09 2.14 1dypA1 GLU 241 HB3 0.05 -0.05 0.04 -0.04 1.99 2.00 1dypA1 GLU 241 HG2 0.09 0.03 -0.19 -0.04 2.34 2.23 1dypA1 GLU 241 HG3 0.07 0.03 0.06 -0.04 2.34 2.47 1dypA1 LYS 242 H 0.24 0.56 0.39 -0.55 8.42 9.06 1dypA1 LYS 242 HA 0.11 0.15 0.82 -0.75 4.32 4.65 1dypA1 LYS 242 HB2 0.21 -0.06 -0.05 -0.04 1.87 1.93 1dypA1 LYS 242 HB3 0.11 0.08 0.15 -0.04 1.79 2.09 1dypA1 LYS 242 HG2 0.18 -0.16 -0.51 -0.04 1.46 0.92 1dypA1 LYS 242 HG3 0.04 0.05 -0.20 -0.04 1.46 1.31 1dypA1 LYS 242 HD2 0.06 0.02 0.07 -0.04 1.69 1.80 1dypA1 LYS 242 HD3 0.04 0.13 0.19 -0.04 1.68 2.00 1dypA1 LYS 242 HE2 -0.20 -0.11 -0.25 -0.04 2.99 2.39 1dypA1 LYS 242 HE3 -0.08 -0.19 -0.46 -0.04 2.99 2.22 1dypA1 ASP 243 H 0.12 0.16 0.21 -0.55 8.40 8.34 1dypA1 ASP 243 HA 0.09 0.20 0.82 -0.75 4.63 4.99 1dypA1 ASP 243 HB2 0.10 -0.04 0.15 -0.04 2.71 2.88 1dypA1 ASP 243 HB3 0.08 0.06 0.01 -0.04 2.70 2.81 1dypA1 ASN 244 H 0.11 0.55 -0.18 -0.55 8.53 8.47 1dypA1 ASN 244 HA 0.40 0.06 0.48 -0.75 4.76 4.95 1dypA1 ASN 244 HB2 0.09 -0.02 -0.36 -0.04 2.88 2.55 1dypA1 ASN 244 HB3 0.14 0.16 -0.25 -0.04 2.79 2.79 1dypA1 ASN 244 HD21 -0.02 0.33 -0.13 -0.04 7.03 7.17 1dypA1 ASN 244 HD22 0.12 0.44 -0.01 -0.04 7.74 8.26 1dypA1 LEU 245 H 0.42 0.36 0.07 -0.55 8.37 8.68 1dypA1 LEU 245 HA -0.11 0.15 0.59 -0.75 4.35 4.23 1dypA1 LEU 245 HB2 -0.93 -0.00 0.05 -0.04 1.64 0.72 1dypA1 LEU 245 HB3 -1.07 -0.01 -0.01 -0.04 1.64 0.50 1dypA1 LEU 245 HG 0.07 0.12 -0.10 -0.04 1.64 1.70 1dypA1 LEU 245 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 1dypA1 LEU 245 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 1dypA1 TYR 246 H -1.11 0.10 -0.02 -0.55 8.29 6.71 1dypA1 TYR 246 HA -0.34 0.24 0.87 -0.75 4.56 4.58 1dypA1 TYR 246 HB2 -1.81 0.04 0.01 -0.04 3.06 1.26 1dypA1 TYR 246 HB3 -0.68 0.01 0.12 -0.04 2.98 2.39 1dypA1 TYR 246 HD2 -0.39 0.08 -0.13 -0.04 7.15 6.67 1dypA1 TYR 246 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.67 1dypA1 TRP 247 H -0.21 0.19 -0.33 -0.55 7.97 7.07 1dypA1 TRP 247 HA -0.05 0.16 0.89 -0.75 4.62 4.86 1dypA1 TRP 247 HB2 -0.12 -0.00 0.01 -0.04 3.23 3.08 1dypA1 TRP 247 HB3 -0.08 0.08 0.01 -0.04 3.23 3.20 1dypA1 TRP 247 HD1 -0.00 -0.11 -0.14 -0.04 7.22 6.93 1dypA1 TRP 247 HE1 0.13 0.31 0.04 -0.04 10.20 10.63 1dypA1 TRP 247 HE3 -0.05 -0.01 -0.01 -0.04 7.59 7.48 1dypA1 TRP 247 HZ2 0.19 0.01 -0.29 -0.04 7.44 7.32 1dypA1 TRP 247 HZ3 -0.03 0.05 0.14 -0.04 7.13 7.25 1dypA1 TRP 247 HH2 0.20 0.06 -0.11 -0.04 7.19 7.29 1dypA1 HIS 248 H 0.02 0.12 -0.19 -0.55 8.41 7.81 1dypA1 HIS 248 HA 0.07 0.23 0.82 -0.75 4.63 4.99 1dypA1 HIS 248 HB2 0.04 -0.00 -0.06 -0.04 3.26 3.19 1dypA1 HIS 248 HB3 0.14 -0.03 0.07 -0.04 3.20 3.33 1dypA1 HIS 248 HD2 -0.01 -0.01 -0.21 -0.04 6.97 6.70 1dypA1 HIS 248 HE1 0.08 0.70 0.22 -0.04 7.75 8.71 1dypA1 ARG 249 H -0.01 -0.01 -0.08 -0.55 8.46 7.81 1dypA1 ARG 249 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1dypA1 ARG 249 HB2 -0.06 -0.01 0.01 -0.04 1.90 1.80 1dypA1 ARG 249 HB3 -0.04 0.08 0.06 -0.04 1.80 1.86 1dypA1 ARG 249 HG2 -0.03 -0.00 -0.00 -0.04 1.67 1.60 1dypA1 ARG 249 HG3 -0.03 -0.10 -0.06 -0.04 1.67 1.43 1dypA1 ARG 249 HD2 -0.06 0.24 -0.28 -0.04 3.22 3.07 1dypA1 ARG 249 HD3 -0.09 -0.11 -0.30 -0.04 3.22 2.67 1dypA1 GLN 250 H -0.05 0.06 0.05 -0.55 8.47 7.99 1dypA1 GLN 250 HA -0.08 0.18 0.23 -0.75 4.36 3.94 1dypA1 GLN 250 HB2 -0.06 -0.04 0.11 -0.04 2.15 2.12 1dypA1 GLN 250 HB3 -0.07 0.03 0.03 -0.04 2.02 1.97 1dypA1 GLN 250 HG2 -0.05 -0.03 -0.02 -0.04 2.40 2.26 1dypA1 GLN 250 HG3 -0.05 -0.02 -0.02 -0.04 2.39 2.27 1dypA1 GLN 250 HE21 -0.08 -0.05 -0.11 -0.04 6.97 6.70 1dypA1 GLN 250 HE22 -0.06 0.02 -0.12 -0.04 7.69 7.49 1dypA1 ASN 252 HA -0.14 -0.04 0.35 -0.75 4.76 4.18 1dypA1 ASN 252 HB2 -0.46 -0.02 0.13 -0.04 2.88 2.49 1dypA1 ASN 252 HB3 -0.18 0.09 -0.01 -0.04 2.79 2.65 1dypA1 ASN 252 HD21 -0.13 -0.14 -0.09 -0.04 7.03 6.63 1dypA1 ASN 252 HD22 -0.15 0.70 0.01 -0.04 7.74 8.27 1dypA1 LEU 253 H -0.03 0.08 0.17 -0.55 8.37 8.04 1dypA1 LEU 253 HA -0.06 0.16 0.59 -0.75 4.35 4.29 1dypA1 LEU 253 HB2 0.15 -0.03 0.10 -0.04 1.64 1.82 1dypA1 LEU 253 HB3 0.25 -0.10 0.15 -0.04 1.64 1.90 1dypA1 LEU 253 HG 0.50 0.00 -0.14 -0.04 1.64 1.96 1dypA1 LEU 253 HD13 -0.10 0.03 0.01 -0.04 0.93 0.82 1dypA1 LEU 253 HD23 0.51 -0.03 -0.04 -0.04 0.89 1.29 1dypA1 THR 254 H -0.13 0.94 0.42 -0.55 8.28 8.97 1dypA1 THR 254 HA 0.08 0.29 1.28 -0.75 4.39 5.28 1dypA1 THR 254 HB -1.31 -0.08 -0.04 -0.04 4.32 2.84 1dypA1 THR 254 HG23 -0.06 -0.04 -0.27 -0.04 1.22 0.81 1dypA1 LEU 255 H 0.02 0.64 0.36 -0.55 8.37 8.85 1dypA1 LEU 255 HA 0.29 0.31 1.03 -0.75 4.35 5.23 1dypA1 LEU 255 HB2 -0.14 -0.06 0.17 -0.04 1.64 1.57 1dypA1 LEU 255 HB3 -0.04 0.01 0.03 -0.04 1.64 1.60 1dypA1 LEU 255 HG 0.16 -0.01 -0.26 -0.04 1.64 1.49 1dypA1 LEU 255 HD13 -0.19 -0.02 -0.09 -0.04 0.93 0.60 1dypA1 LEU 255 HD23 -0.09 0.02 0.04 -0.04 0.89 0.82 1dypA1 SER 256 H 0.30 0.68 0.36 -0.55 8.46 9.25 1dypA1 SER 256 HA 0.08 0.18 0.67 -0.75 4.49 4.66 1dypA1 SER 256 HB2 0.15 0.03 0.01 -0.04 3.95 4.10 1dypA1 SER 256 HB3 0.06 -0.01 -0.21 -0.04 3.93 3.73 1dypA1 GLN 257 H 0.29 0.45 0.19 -0.55 8.47 8.86 1dypA1 GLN 257 HA 0.03 0.27 0.97 -0.75 4.36 4.88 1dypA1 GLN 257 HB2 0.03 0.01 -0.08 -0.04 2.15 2.07 1dypA1 GLN 257 HB3 0.04 -0.08 0.04 -0.04 2.02 1.98 1dypA1 GLN 257 HG2 -0.10 0.01 -0.26 -0.04 2.40 2.01 1dypA1 GLN 257 HG3 -0.06 -0.02 -0.28 -0.04 2.39 1.98 1dypA1 GLN 257 HE21 -0.03 0.01 -0.14 -0.04 6.97 6.78 1dypA1 GLN 257 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.55 1dypA1 GLY 258 H -0.13 0.55 0.14 -0.55 8.43 8.44 1dypA1 GLY 258 HA2 -1.40 0.13 0.76 -0.51 4.01 2.99 1dypA1 GLY 258 HA3 -0.53 0.04 0.24 -0.51 4.01 3.25 1dypA1 LEU 259 H -2.22 0.06 0.09 -0.55 8.37 5.75 1dypA1 LEU 259 HA -0.36 0.29 0.76 -0.75 4.35 4.28 1dypA1 LEU 259 HB2 -0.42 -0.04 -0.02 -0.04 1.64 1.12 1dypA1 LEU 259 HB3 -0.01 -0.10 -0.05 -0.04 1.64 1.43 1dypA1 LEU 259 HG -0.15 0.05 -0.03 -0.04 1.64 1.47 1dypA1 LEU 259 HD13 -0.69 0.04 -0.01 -0.04 0.93 0.24 1dypA1 LEU 259 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1dypA1 ARG 260 H -0.12 0.73 0.15 -0.55 8.46 8.67 1dypA1 ARG 260 HA -0.19 0.09 0.61 -0.75 4.34 4.09 1dypA1 ARG 260 HB2 -0.07 -0.00 -0.31 -0.04 1.90 1.47 1dypA1 ARG 260 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.68 1dypA1 ARG 260 HG2 -0.16 -0.06 -0.87 -0.04 1.67 0.54 1dypA1 ARG 260 HG3 -0.04 0.11 -0.30 -0.04 1.67 1.40 1dypA1 ARG 260 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.17 1dypA1 ARG 260 HD3 -0.20 0.15 0.01 -0.04 3.22 3.14 1dypA1 ALA 261 H 0.00 0.16 0.05 -0.55 8.40 8.07 1dypA1 ALA 261 HA -0.06 -0.14 0.47 -0.75 4.34 3.86 1dypA1 ALA 261 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1dypA1 PRO 262 HA -0.13 0.01 0.36 -0.51 4.44 4.17 1dypA1 PRO 262 HB2 -0.19 -0.04 0.17 -0.04 2.28 2.18 1dypA1 PRO 262 HB3 -0.17 0.01 0.11 -0.04 2.02 1.92 1dypA1 PRO 262 HG2 -0.79 0.06 -0.06 -0.04 2.03 1.20 1dypA1 PRO 262 HG3 -0.25 0.03 0.04 -0.04 2.03 1.81 1dypA1 PRO 262 HD2 -0.39 0.23 -0.06 -0.04 3.68 3.42 1dypA1 PRO 262 HD3 -0.27 0.07 0.11 -0.04 3.65 3.52 1dypA1 HIS 263 H -0.21 0.64 0.29 -0.55 8.41 8.58 1dypA1 HIS 263 HA 0.02 0.22 0.93 -0.75 4.63 5.05 1dypA1 HIS 263 HB2 -0.20 0.07 0.08 -0.04 3.26 3.17 1dypA1 HIS 263 HB3 -0.12 -0.03 0.20 -0.04 3.20 3.20 1dypA1 HIS 263 HD2 -0.08 0.12 0.05 -0.04 6.97 7.02 1dypA1 HIS 263 HE1 0.14 -0.15 -0.12 -0.04 7.75 7.58 1dypA1 THR 264 H 0.04 0.06 -0.23 -0.55 8.28 7.60 1dypA1 THR 264 HA 0.20 0.28 0.93 -0.75 4.39 5.05 1dypA1 THR 264 HB 0.34 0.05 0.02 -0.04 4.32 4.68 1dypA1 THR 264 HG23 -0.05 0.05 -0.50 -0.04 1.22 0.69 1dypA1 GLN 265 H 0.36 0.65 0.33 -0.55 8.47 9.25 1dypA1 GLN 265 HA 0.22 0.11 0.69 -0.75 4.36 4.63 1dypA1 GLN 265 HB2 0.21 0.01 -0.10 -0.04 2.15 2.23 1dypA1 GLN 265 HB3 0.12 -0.02 -0.02 -0.04 2.02 2.06 1dypA1 GLN 265 HG2 0.14 -0.00 -0.53 -0.04 2.40 1.97 1dypA1 GLN 265 HG3 0.08 0.02 -0.14 -0.04 2.39 2.31 1dypA1 GLN 265 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.93 1dypA1 GLN 265 HE22 0.05 -0.09 -0.06 -0.04 7.69 7.54 1dypA1 TRP 266 H 0.30 0.22 0.10 -0.55 7.97 8.05 1dypA1 TRP 266 HA 0.08 0.35 1.02 -0.75 4.62 5.31 1dypA1 TRP 266 HB2 -0.02 0.03 -0.16 -0.04 3.23 3.04 1dypA1 TRP 266 HB3 0.02 -0.03 0.06 -0.04 3.23 3.25 1dypA1 TRP 266 HD1 -0.05 -0.02 -0.18 -0.04 7.22 6.94 1dypA1 TRP 266 HE1 -0.09 -0.02 -0.12 -0.04 10.20 9.93 1dypA1 TRP 266 HE3 -1.63 0.02 -0.28 -0.04 7.59 5.66 1dypA1 TRP 266 HZ2 -0.18 0.01 -0.13 -0.04 7.44 7.10 1dypA1 TRP 266 HZ3 -0.75 -0.00 -0.18 -0.04 7.13 6.16 1dypA1 TRP 266 HH2 -0.30 0.10 -0.22 -0.04 7.19 6.73 1dypA1 LYS 267 H -0.48 0.77 0.24 -0.55 8.42 8.40 1dypA1 LYS 267 HA -0.29 0.06 0.58 -0.75 4.32 3.92 1dypA1 LYS 267 HB2 -0.19 -0.02 0.03 -0.04 1.87 1.64 1dypA1 LYS 267 HB3 -0.12 0.11 -0.12 -0.04 1.79 1.63 1dypA1 LYS 267 HG2 -0.16 -0.03 -0.29 -0.04 1.46 0.94 1dypA1 LYS 267 HG3 -0.35 0.01 -0.20 -0.04 1.46 0.87 1dypA1 LYS 267 HD2 -0.33 -0.01 -0.10 -0.04 1.69 1.21 1dypA1 LYS 267 HD3 -0.24 0.01 -0.13 -0.04 1.68 1.28 1dypA1 LYS 267 HE2 -0.81 0.03 -0.14 -0.04 2.99 2.03 1dypA1 LYS 267 HE3 -1.61 -0.03 -0.12 -0.04 2.99 1.19 1dypA1 CYS 268 H -0.22 0.18 0.12 -0.55 8.50 8.03 1dypA1 CYS 268 HA -0.17 0.07 0.30 -0.75 4.58 4.02 1dypA1 CYS 268 HB2 -0.13 0.06 -0.02 -0.04 2.97 2.84 1dypA1 CYS 268 HB3 -0.13 0.09 -0.03 -0.04 2.97 2.86 1dypA1 ASN 269 H -0.52 0.00 -0.28 -0.55 8.53 7.18 1dypA1 ASN 269 HA -0.65 -0.02 0.17 -0.75 4.76 3.52 1dypA1 ASN 269 HB2 -0.34 0.18 -0.15 -0.04 2.88 2.52 1dypA1 ASN 269 HB3 -0.48 0.01 0.15 -0.04 2.79 2.43 1dypA1 ASN 269 HD21 -0.03 0.02 -0.08 -0.04 7.03 6.89 1dypA1 ASN 269 HD22 -0.14 0.06 -0.18 -0.04 7.74 7.44 1dypA1 GLN 270 H -1.41 0.28 -0.24 -0.55 8.47 6.56 1dypA1 GLN 270 HA -0.71 0.06 0.55 -0.75 4.36 3.50 1dypA1 GLN 270 HB2 -0.31 -0.05 0.18 -0.04 2.15 1.92 1dypA1 GLN 270 HB3 -0.35 0.11 -0.20 -0.04 2.02 1.53 1dypA1 GLN 270 HG2 -0.26 0.10 -0.11 -0.04 2.40 2.09 1dypA1 GLN 270 HG3 -0.37 0.06 -0.42 -0.04 2.39 1.62 1dypA1 GLN 270 HE21 -1.18 0.32 0.26 -0.04 6.97 6.33 1dypA1 GLN 270 HE22 -1.10 0.32 0.02 -0.04 7.69 6.89 1dypA1 PHE 271 H -0.00 0.08 0.18 -0.55 8.34 8.04 1dypA1 PHE 271 HA 0.24 0.29 0.91 -0.75 4.62 5.31 1dypA1 PHE 271 HB2 0.10 -0.15 0.09 -0.04 3.15 3.15 1dypA1 PHE 271 HB3 0.23 0.07 -0.00 -0.04 3.06 3.32 1dypA1 PHE 271 HD2 0.37 0.03 -0.02 -0.04 7.28 7.61 1dypA1 PHE 271 HE2 0.27 -0.02 -0.10 -0.04 7.38 7.49 1dypA1 PHE 271 HZ 0.05 0.02 -0.07 -0.04 7.32 7.27 1dypA1 TYR 272 H 0.48 0.54 0.39 -0.55 8.29 9.15 1dypA1 TYR 272 HA 0.21 0.18 0.69 -0.75 4.56 4.88 1dypA1 TYR 272 HB2 0.11 -0.11 -0.06 -0.04 3.06 2.95 1dypA1 TYR 272 HB3 0.11 0.13 0.01 -0.04 2.98 3.19 1dypA1 TYR 272 HD2 0.04 0.02 -0.20 -0.04 7.15 6.97 1dypA1 TYR 272 HE2 -0.08 0.05 -0.08 -0.04 6.85 6.70 1dypA1 PRO 273 HA 0.23 0.21 0.72 -0.51 4.44 5.09 1dypA1 PRO 273 HB2 0.36 0.14 0.06 -0.04 2.28 2.80 1dypA1 PRO 273 HB3 0.22 0.01 0.19 -0.04 2.02 2.40 1dypA1 PRO 273 HG2 0.18 -0.02 0.07 -0.04 2.03 2.22 1dypA1 PRO 273 HG3 0.11 0.16 0.11 -0.04 2.03 2.36 1dypA1 PRO 273 HD2 0.23 0.03 0.21 -0.04 3.68 4.11 1dypA1 PRO 273 HD3 -0.04 0.15 0.14 -0.04 3.65 3.85 1dypA1 SER 274 H 0.17 0.41 -0.06 -0.55 8.46 8.44 1dypA1 SER 274 HA 0.09 0.14 0.60 -0.75 4.49 4.56 1dypA1 SER 274 HB2 0.04 -0.10 0.05 -0.04 3.95 3.90 1dypA1 SER 274 HB3 0.09 0.01 -0.39 -0.04 3.93 3.60 1dypA1 ALA 275 H 0.01 0.12 0.08 -0.55 8.40 8.07 1dypA1 ALA 275 HA -0.07 0.19 0.52 -0.75 4.34 4.23 1dypA1 ALA 275 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1dypA1 ASN 276 H 0.02 0.10 -0.24 -0.55 8.53 7.87 1dypA1 ASN 276 HA 0.01 0.06 0.73 -0.75 4.76 4.81 1dypA1 ASN 276 HB2 -0.01 -0.07 0.10 -0.04 2.88 2.87 1dypA1 ASN 276 HB3 0.02 0.39 0.21 -0.04 2.79 3.37 1dypA1 ASN 276 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1dypA1 ASN 276 HD22 -0.05 -0.01 0.02 -0.04 7.74 7.67 1dypA1 LYS 277 H -0.04 0.20 0.03 -0.55 8.42 8.06 1dypA1 LYS 277 HA 0.13 0.25 0.77 -0.75 4.32 4.72 1dypA1 LYS 277 HB2 -0.34 0.00 0.14 -0.04 1.87 1.63 1dypA1 LYS 277 HB3 -0.53 0.00 -0.09 -0.04 1.79 1.13 1dypA1 LYS 277 HG2 -0.26 0.00 -0.06 -0.04 1.46 1.10 1dypA1 LYS 277 HG3 -0.22 0.00 -0.01 -0.04 1.46 1.19 1dypA1 LYS 277 HD2 -0.52 -0.03 -0.03 -0.04 1.69 1.07 1dypA1 LYS 277 HD3 -1.35 0.00 -0.09 -0.04 1.68 0.20 1dypA1 LYS 277 HE2 -0.27 0.07 -0.01 -0.04 2.99 2.73 1dypA1 LYS 277 HE3 -0.20 -0.05 -0.01 -0.04 2.99 2.69 1dypA1 SER 278 H 0.19 0.10 -0.24 -0.55 8.46 7.97 1dypA1 SER 278 HA 0.03 0.01 0.47 -0.75 4.49 4.24 1dypA1 SER 278 HB2 0.11 -0.02 0.09 -0.04 3.95 4.09 1dypA1 SER 278 HB3 0.27 0.13 0.03 -0.04 3.93 4.31 1dypA1 ALA 279 H 0.04 0.06 0.21 -0.55 8.40 8.16 1dypA1 ALA 279 HA 0.05 0.19 0.65 -0.75 4.34 4.48 1dypA1 ALA 279 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 1dypA1 GLU 280 H 0.13 -0.07 -0.05 -0.55 8.60 8.06 1dypA1 GLU 280 HA 0.09 0.05 0.47 -0.75 4.29 4.14 1dypA1 GLU 280 HB2 0.10 0.02 0.04 -0.04 2.09 2.22 1dypA1 GLU 280 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 1dypA1 GLU 280 HG2 0.05 0.03 0.05 -0.04 2.34 2.43 1dypA1 GLU 280 HG3 0.06 -0.12 0.11 -0.04 2.34 2.35 1dypA1 GLY 281 H 0.03 0.13 0.18 -0.55 8.43 8.23 1dypA1 GLY 281 HA2 -0.10 -0.03 0.29 -0.51 4.01 3.66 1dypA1 GLY 281 HA3 -0.17 0.14 0.56 -0.51 4.01 4.04 1dypA1 PHE 282 H 0.18 0.40 -0.16 -0.55 8.34 8.22 1dypA1 PHE 282 HA 0.02 0.09 0.63 -0.75 4.62 4.60 1dypA1 PHE 282 HB2 0.05 0.09 0.03 -0.04 3.15 3.27 1dypA1 PHE 282 HB3 0.05 -0.14 0.08 -0.04 3.06 3.01 1dypA1 PHE 282 HD2 0.05 0.09 -0.40 -0.04 7.28 6.98 1dypA1 PHE 282 HE2 -0.10 -0.02 -0.18 -0.04 7.38 7.04 1dypA1 PHE 282 HZ -0.32 0.00 -0.16 -0.04 7.32 6.80 1dypA1 PRO 283 HA 0.25 0.24 0.56 -0.51 4.44 4.97 1dypA1 PRO 283 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 1dypA1 PRO 283 HB3 0.09 -0.03 0.09 -0.04 2.02 2.13 1dypA1 PRO 283 HG2 0.03 0.01 0.01 -0.04 2.03 2.04 1dypA1 PRO 283 HG3 0.04 0.00 0.05 -0.04 2.03 2.07 1dypA1 PRO 283 HD2 0.05 0.09 0.36 -0.04 3.68 4.14 1dypA1 PRO 283 HD3 0.07 0.05 0.24 -0.04 3.65 3.97 1dypA1 THR 284 H 0.06 0.57 0.38 -0.55 8.28 8.75 1dypA1 THR 284 HA -0.07 0.09 0.79 -0.75 4.39 4.45 1dypA1 THR 284 HB -0.33 0.41 0.05 -0.04 4.32 4.40 1dypA1 THR 284 HG23 -0.20 0.00 -0.02 -0.04 1.22 0.95 1dypA1 SER 285 H -0.05 0.20 0.14 -0.55 8.46 8.21 1dypA1 SER 285 HA -0.02 0.33 0.94 -0.75 4.49 4.99 1dypA1 SER 285 HB2 -0.02 0.03 -0.16 -0.04 3.95 3.75 1dypA1 SER 285 HB3 -0.01 0.00 -0.33 -0.04 3.93 3.55 1dypA1 GLU 287 HA -0.02 0.08 0.43 -0.75 4.29 4.02 1dypA1 GLU 287 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 1dypA1 GLU 287 HB3 0.21 0.00 -0.12 -0.04 1.99 2.04 1dypA1 GLU 287 HG2 -0.00 0.00 -0.21 -0.04 2.34 2.08 1dypA1 GLU 287 HG3 -0.05 0.00 -0.34 -0.04 2.34 1.91 1dypA1 VAL 288 H -0.07 0.66 0.29 -0.55 8.24 8.56 1dypA1 VAL 288 HA 0.08 0.30 1.16 -0.75 4.13 4.91 1dypA1 VAL 288 HB -0.40 -0.11 0.13 -0.04 2.12 1.70 1dypA1 VAL 288 HG13 0.02 -0.03 -0.13 -0.04 0.97 0.78 1dypA1 VAL 288 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1dypA1 ASP 289 H 0.01 0.61 0.32 -0.55 8.40 8.79 1dypA1 ASP 289 HA -0.08 0.17 0.62 -0.75 4.63 4.59 1dypA1 ASP 289 HB2 -0.83 -0.03 0.09 -0.04 2.71 1.90 1dypA1 ASP 289 HB3 -0.38 -0.08 0.17 -0.04 2.70 2.37 1dypA1 TYR 290 H -0.16 0.19 0.18 -0.55 8.29 7.94 1dypA1 TYR 290 HA 0.10 0.18 0.47 -0.75 4.56 4.56 1dypA1 TYR 290 HB2 -0.06 -0.01 0.12 -0.04 3.06 3.07 1dypA1 TYR 290 HB3 -0.01 0.22 -0.08 -0.04 2.98 3.06 1dypA1 TYR 290 HD2 -0.02 0.08 -0.43 -0.04 7.15 6.73 1dypA1 TYR 290 HE2 0.05 -0.00 -0.19 -0.04 6.85 6.67 1dypA1 VAL 291 H 0.06 0.65 0.36 -0.55 8.24 8.76 1dypA1 VAL 291 HA 0.09 0.29 1.03 -0.75 4.13 4.78 1dypA1 VAL 291 HB 0.08 0.00 -0.02 -0.04 2.12 2.14 1dypA1 VAL 291 HG13 0.15 -0.03 0.01 -0.04 0.97 1.06 1dypA1 VAL 291 HG23 0.27 0.03 -0.08 -0.04 0.95 1.13 1dypA1 ARG 292 H 0.14 0.80 0.41 -0.55 8.46 9.26 1dypA1 ARG 292 HA -0.32 0.06 0.99 -0.75 4.34 4.32 1dypA1 ARG 292 HB2 -0.20 -0.01 0.04 -0.04 1.90 1.69 1dypA1 ARG 292 HB3 -1.48 0.00 -0.07 -0.04 1.80 0.21 1dypA1 ARG 292 HG2 -0.38 -0.00 -0.10 -0.04 1.67 1.15 1dypA1 ARG 292 HG3 -0.12 -0.07 -0.58 -0.04 1.67 0.86 1dypA1 ARG 292 HD2 -0.21 -0.02 -0.16 -0.04 3.22 2.80 1dypA1 ARG 292 HD3 -0.09 0.05 -0.13 -0.04 3.22 3.00 1dypA1 THR 293 H -0.47 0.17 0.14 -0.55 8.28 7.57 1dypA1 THR 293 HA -0.16 0.36 1.15 -0.75 4.39 4.99 1dypA1 THR 293 HB -0.15 -0.08 0.04 -0.04 4.32 4.08 1dypA1 THR 293 HG23 -0.46 -0.01 -0.16 -0.04 1.22 0.55 1dypA1 TRP 294 H 0.25 0.73 0.37 -0.55 7.97 8.78 1dypA1 TRP 294 HA 0.09 0.27 0.95 -0.75 4.62 5.18 1dypA1 TRP 294 HB2 0.21 -0.04 0.00 -0.04 3.23 3.36 1dypA1 TRP 294 HB3 0.48 -0.07 -0.18 -0.04 3.23 3.42 1dypA1 TRP 294 HD1 0.13 -0.08 -0.59 -0.04 7.22 6.64 1dypA1 TRP 294 HE1 -0.00 0.13 -0.19 -0.04 10.20 10.10 1dypA1 TRP 294 HE3 0.17 0.14 -0.20 -0.04 7.59 7.66 1dypA1 TRP 294 HZ2 -0.08 0.13 -0.25 -0.04 7.44 7.21 1dypA1 TRP 294 HZ3 0.20 0.01 -0.20 -0.04 7.13 7.10 1dypA1 TRP 294 HH2 -0.02 0.02 -0.17 -0.04 7.19 6.98 1dypA1 VAL 295 H 0.36 0.56 0.27 -0.55 8.24 8.88 1dypA1 VAL 295 HA 0.21 0.11 0.95 -0.75 4.13 4.64 1dypA1 VAL 295 HB 0.07 -0.01 0.13 -0.04 2.12 2.28 1dypA1 VAL 295 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1dypA1 VAL 295 HG23 0.06 0.05 -0.07 -0.04 0.95 0.94 1dypA1 LYS 296 H -0.36 0.12 0.12 -0.55 8.42 7.76 1dypA1 LYS 296 HA -1.08 0.07 0.60 -0.75 4.32 3.15 1dypA1 LYS 296 HB2 -2.80 -0.03 0.07 -0.04 1.87 -0.93 1dypA1 LYS 296 HB3 -0.75 -0.03 0.10 -0.04 1.79 1.07 1dypA1 LYS 296 HG2 -0.63 0.11 -0.15 -0.04 1.46 0.75 1dypA1 LYS 296 HG3 -1.52 0.00 0.01 -0.04 1.46 -0.09 1dypA1 LYS 296 HD2 -0.54 -0.02 -0.04 -0.04 1.69 1.04 1dypA1 LYS 296 HD3 -0.37 -0.04 -0.04 -0.04 1.68 1.19 1dypA1 LYS 296 HE2 -0.22 0.08 -0.03 -0.04 2.99 2.78 1dypA1 LYS 296 HE3 -0.17 -0.04 -0.03 -0.04 2.99 2.71 1dypA1 VAL 297 H -0.45 0.68 0.35 -0.55 8.24 8.27 1dypA1 VAL 297 HA -0.14 0.15 0.51 -0.75 4.13 3.89 1dypA1 VAL 297 HB -0.13 0.08 0.19 -0.04 2.12 2.21 1dypA1 VAL 297 HG13 -0.07 -0.01 0.05 -0.04 0.97 0.90 1dypA1 VAL 297 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.77