============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 5 0.900 -57.589 66.784 38.580 -99.200 -91.000 HIS 7 0.900 -60.349 67.055 33.513 -99.200 -91.000 PHE 10 1.000 -65.628 61.111 25.108 -99.200 -91.000 HIS 13 0.900 -64.277 72.619 31.145 -99.200 -91.000 HIS 16 0.900 -62.982 70.966 22.345 -99.200 -91.000 PHE 30 1.000 -46.034 62.204 34.266 -99.200 -91.000 TYR 33 0.840 -52.524 60.216 31.457 -99.200 -91.000 HIS 38 0.900 -64.341 68.699 34.913 -99.200 -91.000 PHE 45 1.000 -75.184 72.690 40.535 -99.200 -91.000 TYR 65 0.840 -71.488 56.956 22.086 -99.200 -91.000 TYR 66 0.840 -64.678 59.102 30.418 -99.200 -91.000 PHE 67 1.000 -67.135 54.690 32.279 -99.200 -91.000 HIS 71 0.900 -58.627 52.029 21.175 -99.200 -91.000 TYR 76 0.840 -50.910 54.284 23.640 -99.200 -91.000 HIS 83 0.900 -54.848 53.479 38.074 -99.200 -91.000 PHE 86 1.000 -67.129 59.188 35.301 -99.200 -91.000 TYR 90 0.840 -70.261 67.904 48.657 -99.200 -91.000 TYR 94 0.840 -79.015 69.963 43.707 -99.200 -91.000 PHE 97 1.000 -76.443 63.952 39.651 -99.200 -91.000 PHE 101 1.000 -71.924 59.781 37.504 -99.200 -91.000 TYR 105 0.840 -73.210 55.855 34.772 -99.200 -91.000 HIS 117 0.900 -64.744 71.572 39.857 -99.200 -91.000 PHE 118 1.000 -70.563 74.677 39.114 -99.200 -91.000 PHE 125 1.000 -76.294 75.312 44.243 -99.200 -91.000 PHE 130 1.000 -66.817 81.112 32.571 -99.200 -91.000 TYR 135 0.840 -63.968 83.372 43.642 -99.200 -91.000 PHE 142 1.000 -74.611 84.923 48.403 -99.200 -91.000 TYR 143 0.840 -70.476 82.823 50.226 -99.200 -91.000 PHE 146 1.000 -59.319 85.859 47.645 -99.200 -91.000 TYR 153 0.840 -62.408 76.163 48.029 -99.200 -91.000 PHE 168 1.000 -68.723 51.290 43.496 -99.200 -91.000 HIS 174 0.900 -59.752 71.625 42.221 -99.200 -91.000 PHE 181 1.000 -60.490 83.077 38.480 -99.200 -91.000 PHE 184 1.000 -60.534 90.932 39.114 -99.200 -91.000 PHE 185 1.000 -61.285 88.691 43.728 -99.200 -91.000 PHE 192 1.000 -53.920 80.756 52.382 -99.200 -91.000 PHE 199 1.000 -56.503 75.766 53.646 -99.200 -91.000 TYR 211 0.840 -62.087 60.514 52.269 -99.200 -91.000 PHE 215 1.000 -48.021 69.601 45.074 -99.200 -91.000 PHE 221 1.000 -47.470 75.562 34.390 -99.200 -91.000 TYR 229 0.840 -55.308 75.602 42.289 -99.200 -91.000 PHE 245 1.000 -50.225 66.846 49.630 -99.200 -91.000 TYR 247 0.840 -47.884 66.081 38.327 -99.200 -91.000 HIS 252 0.900 -58.563 70.756 31.895 -99.200 -91.000 TYR 261 0.840 -43.383 64.467 38.588 -99.200 -91.000 TYR 264 0.840 -45.727 65.360 43.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dcpA1 LYS 2 HA 0.04 -0.10 0.27 -0.75 4.32 3.77 3dcpA1 LYS 2 HB2 -0.26 0.03 0.10 -0.04 1.87 1.71 3dcpA1 LYS 2 HB3 -0.31 0.01 0.23 -0.04 1.79 1.68 3dcpA1 LYS 2 HG2 -1.78 -0.08 -0.17 -0.04 1.46 -0.61 3dcpA1 LYS 2 HG3 -1.05 -0.07 -0.00 -0.04 1.46 0.29 3dcpA1 LYS 2 HD2 -0.60 -0.05 -0.01 -0.04 1.69 0.99 3dcpA1 LYS 2 HD3 -0.85 0.20 -0.21 -0.04 1.68 0.78 3dcpA1 LYS 2 HE2 -2.17 -0.07 -0.05 -0.04 2.99 0.66 3dcpA1 LYS 2 HE3 -1.99 -0.12 -0.03 -0.04 2.99 0.81 3dcpA1 ARG 3 H 0.26 0.13 0.17 -0.55 8.46 8.47 3dcpA1 ARG 3 HA 0.33 0.34 1.12 -0.75 4.34 5.38 3dcpA1 ARG 3 HB2 0.18 0.07 -0.10 -0.04 1.90 2.01 3dcpA1 ARG 3 HB3 0.20 -0.05 0.07 -0.04 1.80 1.99 3dcpA1 ARG 3 HG2 0.16 -0.09 -0.51 -0.04 1.67 1.19 3dcpA1 ARG 3 HG3 0.17 0.01 -0.22 -0.04 1.67 1.60 3dcpA1 ARG 3 HD2 0.14 0.05 -0.09 -0.04 3.22 3.27 3dcpA1 ARG 3 HD3 0.13 -0.03 -0.09 -0.04 3.22 3.20 3dcpA1 ASP 4 H 0.16 0.61 0.25 -0.55 8.40 8.87 3dcpA1 ASP 4 HA 0.27 0.23 0.85 -0.75 4.63 5.23 3dcpA1 ASP 4 HB2 -0.34 0.06 -0.02 -0.04 2.71 2.37 3dcpA1 ASP 4 HB3 -0.35 0.03 0.21 -0.04 2.70 2.55 3dcpA1 GLY 5 H -0.01 0.90 0.21 -0.55 8.43 8.98 3dcpA1 GLY 5 HA2 -0.05 0.13 0.74 -0.51 4.01 4.32 3dcpA1 GLY 5 HA3 -0.01 0.08 0.27 -0.51 4.01 3.83 3dcpA1 HIS 6 H -0.16 0.02 -0.33 -0.55 8.41 7.40 3dcpA1 HIS 6 HA -0.22 0.22 0.61 -0.75 4.63 4.49 3dcpA1 HIS 6 HB2 -0.11 0.17 -0.41 -0.04 3.26 2.87 3dcpA1 HIS 6 HB3 -0.14 -0.38 0.11 -0.04 3.20 2.75 3dcpA1 HIS 6 HD2 -0.28 0.07 -0.33 -0.04 6.97 6.39 3dcpA1 HIS 6 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.65 3dcpA1 THR 7 H -0.27 0.37 0.15 -0.55 8.28 7.99 3dcpA1 THR 7 HA -0.20 0.01 0.84 -0.75 4.39 4.29 3dcpA1 THR 7 HB -0.18 0.03 0.07 -0.04 4.32 4.20 3dcpA1 THR 7 HG23 -0.64 -0.05 -0.22 -0.04 1.22 0.28 3dcpA1 HIS 8 H -0.11 0.58 0.21 -0.55 8.41 8.53 3dcpA1 HIS 8 HA -0.10 0.14 0.81 -0.75 4.63 4.73 3dcpA1 HIS 8 HB2 -0.58 0.13 0.11 -0.04 3.26 2.87 3dcpA1 HIS 8 HB3 -0.21 -0.09 0.15 -0.04 3.20 3.00 3dcpA1 HIS 8 HD2 -0.52 0.00 -0.42 -0.04 6.97 5.98 3dcpA1 HIS 8 HE1 -0.83 0.03 -0.02 -0.04 7.75 6.89 3dcpA1 THR 9 H 0.12 0.15 0.14 -0.55 8.28 8.14 3dcpA1 THR 9 HA 0.09 0.27 0.87 -0.75 4.39 4.86 3dcpA1 THR 9 HB 0.24 -0.13 0.19 -0.04 4.32 4.58 3dcpA1 THR 9 HG23 0.17 0.05 -0.26 -0.04 1.22 1.14 3dcpA1 GLU 10 H 0.11 0.11 0.16 -0.55 8.60 8.44 3dcpA1 GLU 10 HA -0.04 0.05 0.41 -0.75 4.29 3.97 3dcpA1 GLU 10 HB2 -0.03 0.09 0.07 -0.04 2.09 2.18 3dcpA1 GLU 10 HB3 0.01 0.15 -0.03 -0.04 1.99 2.08 3dcpA1 GLU 10 HG2 -0.35 0.07 -0.21 -0.04 2.34 1.80 3dcpA1 GLU 10 HG3 -0.16 0.04 -0.03 -0.04 2.34 2.15 3dcpA1 PHE 11 H 0.29 -0.07 -0.47 -0.55 8.34 7.55 3dcpA1 PHE 11 HA 0.04 0.18 0.50 -0.75 4.62 4.59 3dcpA1 PHE 11 HB2 0.07 -0.10 0.01 -0.04 3.15 3.09 3dcpA1 PHE 11 HB3 -0.02 0.09 0.09 -0.04 3.06 3.19 3dcpA1 PHE 11 HD2 0.13 -0.04 0.02 -0.04 7.28 7.35 3dcpA1 PHE 11 HE2 0.14 -0.00 -0.01 -0.04 7.38 7.46 3dcpA1 PHE 11 HZ 0.17 0.03 -0.22 -0.04 7.32 7.26 3dcpA1 CYS 12 H 0.01 0.29 -0.49 -0.55 8.50 7.75 3dcpA1 CYS 12 HA -0.01 0.22 0.79 -0.75 4.58 4.83 3dcpA1 CYS 12 HB2 0.01 -0.14 0.12 -0.04 2.97 2.92 3dcpA1 CYS 12 HB3 -0.12 0.07 0.23 -0.04 2.97 3.10 3dcpA1 PRO 13 HA 0.07 0.06 0.35 -0.51 4.44 4.41 3dcpA1 PRO 13 HB2 0.12 0.22 0.08 -0.04 2.28 2.65 3dcpA1 PRO 13 HB3 0.08 -0.02 0.08 -0.04 2.02 2.11 3dcpA1 PRO 13 HG2 0.06 0.20 -0.02 -0.04 2.03 2.23 3dcpA1 PRO 13 HG3 0.05 0.04 -0.02 -0.04 2.03 2.06 3dcpA1 PRO 13 HD2 -0.01 0.21 0.06 -0.04 3.68 3.90 3dcpA1 PRO 13 HD3 0.03 0.28 0.33 -0.04 3.65 4.25 3dcpA1 HIS 14 H -0.42 0.14 -0.25 -0.55 8.41 7.33 3dcpA1 HIS 14 HA 0.02 0.21 0.88 -0.75 4.63 4.98 3dcpA1 HIS 14 HB2 -0.04 -0.07 0.13 -0.04 3.26 3.25 3dcpA1 HIS 14 HB3 0.01 -0.01 -0.03 -0.04 3.20 3.13 3dcpA1 HIS 14 HD2 -0.18 -0.06 -0.15 -0.04 6.97 6.53 3dcpA1 HIS 14 HE1 -0.46 0.41 0.14 -0.04 7.75 7.80 3dcpA1 GLY 15 H -0.33 0.41 -0.35 -0.55 8.43 7.61 3dcpA1 GLY 15 HA2 -0.02 0.07 0.59 -0.51 4.01 4.14 3dcpA1 GLY 15 HA3 -0.14 0.00 0.39 -0.51 4.01 3.76 3dcpA1 THR 16 H -0.00 0.51 0.28 -0.55 8.28 8.52 3dcpA1 THR 16 HA 0.06 0.18 0.53 -0.75 4.39 4.41 3dcpA1 THR 16 HB 0.04 0.00 0.08 -0.04 4.32 4.40 3dcpA1 THR 16 HG23 0.04 0.00 0.14 -0.04 1.22 1.36 3dcpA1 HIS 17 H -0.20 0.08 -0.29 -0.55 8.41 7.46 3dcpA1 HIS 17 HA -0.01 0.06 0.27 -0.75 4.63 4.19 3dcpA1 HIS 17 HB2 -0.00 0.22 0.07 -0.04 3.26 3.51 3dcpA1 HIS 17 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.24 3dcpA1 HIS 17 HD2 -0.05 0.02 0.01 -0.04 6.97 6.91 3dcpA1 HIS 17 HE1 0.01 0.06 -0.02 -0.04 7.75 7.76 3dcpA1 ASP 18 H 0.04 -0.04 -0.43 -0.55 8.40 7.43 3dcpA1 ASP 18 HA 0.04 0.10 0.40 -0.75 4.63 4.42 3dcpA1 ASP 18 HB2 0.03 -0.05 -0.05 -0.04 2.71 2.60 3dcpA1 ASP 18 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 3dcpA1 ASP 19 H 0.03 0.10 0.17 -0.55 8.40 8.15 3dcpA1 ASP 19 HA 0.04 0.12 0.59 -0.75 4.63 4.62 3dcpA1 ASP 19 HB2 0.03 0.13 0.15 -0.04 2.71 2.97 3dcpA1 ASP 19 HB3 0.03 -0.09 0.15 -0.04 2.70 2.76 3dcpA1 VAL 20 H 0.08 0.13 0.20 -0.55 8.24 8.10 3dcpA1 VAL 20 HA 0.06 0.11 0.29 -0.75 4.13 3.83 3dcpA1 VAL 20 HB 0.13 -0.09 0.13 -0.04 2.12 2.24 3dcpA1 VAL 20 HG13 0.11 0.02 0.02 -0.04 0.97 1.08 3dcpA1 VAL 20 HG23 0.08 0.05 -0.13 -0.04 0.95 0.90 3dcpA1 GLU 21 H 0.06 -0.01 -0.30 -0.55 8.60 7.80 3dcpA1 GLU 21 HA -0.03 0.14 0.35 -0.75 4.29 4.00 3dcpA1 GLU 21 HB2 0.12 0.01 0.06 -0.04 2.09 2.24 3dcpA1 GLU 21 HB3 0.07 -0.07 0.01 -0.04 1.99 1.95 3dcpA1 GLU 21 HG2 0.10 -0.02 -0.19 -0.04 2.34 2.19 3dcpA1 GLU 21 HG3 0.22 0.05 0.02 -0.04 2.34 2.58 3dcpA1 GLU 22 H 0.00 0.15 -0.29 -0.55 8.60 7.92 3dcpA1 GLU 22 HA -0.04 0.07 0.29 -0.75 4.29 3.86 3dcpA1 GLU 22 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 3dcpA1 GLU 22 HB3 0.00 0.07 0.13 -0.04 1.99 2.14 3dcpA1 GLU 22 HG2 -0.01 -0.04 0.09 -0.04 2.34 2.35 3dcpA1 GLU 22 HG3 -0.01 0.04 0.07 -0.04 2.34 2.40 3dcpA1 VAL 24 HA -0.64 -0.08 0.24 -0.75 4.13 2.89 3dcpA1 VAL 24 HB -0.43 0.06 0.08 -0.04 2.12 1.79 3dcpA1 VAL 24 HG13 -0.66 0.01 -0.24 -0.04 0.97 0.03 3dcpA1 VAL 24 HG23 -0.45 0.02 -0.08 -0.04 0.95 0.40 3dcpA1 LEU 25 H -0.27 0.60 -0.61 -0.55 8.37 7.54 3dcpA1 LEU 25 HA -0.28 0.05 0.41 -0.75 4.35 3.78 3dcpA1 LEU 25 HB2 -0.11 0.05 0.11 -0.04 1.64 1.66 3dcpA1 LEU 25 HB3 -0.08 -0.05 0.00 -0.04 1.64 1.47 3dcpA1 LEU 25 HG -0.28 0.16 0.01 -0.04 1.64 1.48 3dcpA1 LEU 25 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.78 3dcpA1 LEU 25 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3dcpA1 LYS 26 H -0.11 0.46 0.23 -0.55 8.42 8.46 3dcpA1 LYS 26 HA -0.03 0.05 0.46 -0.75 4.32 4.04 3dcpA1 LYS 26 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 3dcpA1 LYS 26 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 3dcpA1 LYS 26 HG2 0.01 0.12 -0.01 -0.04 1.46 1.53 3dcpA1 LYS 26 HG3 0.02 -0.02 -0.28 -0.04 1.46 1.15 3dcpA1 LYS 26 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 3dcpA1 LYS 26 HD3 0.00 -0.04 0.00 -0.04 1.68 1.60 3dcpA1 LYS 26 HE2 0.02 0.06 -0.05 -0.04 2.99 2.98 3dcpA1 LYS 26 HE3 0.04 0.02 -0.07 -0.04 2.99 2.94 3dcpA1 ALA 27 H -0.13 0.15 -0.29 -0.55 8.40 7.59 3dcpA1 ALA 27 HA 0.12 -0.00 0.32 -0.75 4.34 4.02 3dcpA1 ALA 27 HB3 -0.15 0.04 -0.01 -0.04 1.41 1.25 3dcpA1 ILE 28 H -0.12 0.50 -0.26 -0.55 8.25 7.82 3dcpA1 ILE 28 HA -0.00 0.19 0.42 -0.75 4.18 4.04 3dcpA1 ILE 28 HB -0.10 0.06 0.15 -0.04 1.89 1.95 3dcpA1 ILE 28 HG12 -0.07 0.11 -0.13 -0.04 1.49 1.36 3dcpA1 ILE 28 HG13 -0.21 0.15 -0.03 -0.04 1.21 1.09 3dcpA1 ILE 28 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3dcpA1 ILE 28 HD13 -0.18 -0.04 -0.10 -0.04 0.88 0.52 3dcpA1 GLU 29 H -0.03 0.48 -0.15 -0.55 8.60 8.35 3dcpA1 GLU 29 HA -0.01 -0.01 0.40 -0.75 4.29 3.91 3dcpA1 GLU 29 HB2 -0.02 0.04 0.16 -0.04 2.09 2.24 3dcpA1 GLU 29 HB3 0.00 0.15 0.15 -0.04 1.99 2.24 3dcpA1 GLU 29 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.26 3dcpA1 GLU 29 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 3dcpA1 LEU 30 H 0.06 0.37 -0.44 -0.55 8.37 7.82 3dcpA1 LEU 30 HA -0.02 0.08 0.64 -0.75 4.35 4.30 3dcpA1 LEU 30 HB2 0.26 0.01 0.05 -0.04 1.64 1.92 3dcpA1 LEU 30 HB3 0.02 -0.08 0.14 -0.04 1.64 1.67 3dcpA1 LEU 30 HG 0.07 0.21 -0.03 -0.04 1.64 1.84 3dcpA1 LEU 30 HD13 0.12 -0.05 -0.15 -0.04 0.93 0.81 3dcpA1 LEU 30 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3dcpA1 ASP 31 H -0.02 0.50 -0.61 -0.55 8.40 7.73 3dcpA1 ASP 31 HA -0.04 0.13 0.31 -0.75 4.63 4.27 3dcpA1 ASP 31 HB2 -0.19 0.11 -0.07 -0.04 2.71 2.52 3dcpA1 ASP 31 HB3 -0.12 -0.05 0.19 -0.04 2.70 2.68 3dcpA1 PHE 32 H 0.15 0.40 -0.16 -0.55 8.34 8.18 3dcpA1 PHE 32 HA -0.07 0.09 0.58 -0.75 4.62 4.46 3dcpA1 PHE 32 HB2 -0.00 0.01 -0.06 -0.04 3.15 3.05 3dcpA1 PHE 32 HB3 0.05 -0.01 -0.09 -0.04 3.06 2.98 3dcpA1 PHE 32 HD2 -0.02 0.12 -0.21 -0.04 7.28 7.12 3dcpA1 PHE 32 HE2 -0.09 -0.00 -0.18 -0.04 7.38 7.07 3dcpA1 PHE 32 HZ -0.23 -0.09 -0.03 -0.04 7.32 6.92 3dcpA1 ASP 33 H 0.12 0.67 0.40 -0.55 8.40 9.03 3dcpA1 ASP 33 HA 0.06 0.31 1.05 -0.75 4.63 5.29 3dcpA1 ASP 33 HB2 0.04 -0.09 0.15 -0.04 2.71 2.77 3dcpA1 ASP 33 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 3dcpA1 GLU 34 H 0.20 0.34 0.27 -0.55 8.60 8.86 3dcpA1 GLU 34 HA 0.06 0.28 0.86 -0.75 4.29 4.73 3dcpA1 GLU 34 HB2 0.12 0.04 -0.16 -0.04 2.09 2.05 3dcpA1 GLU 34 HB3 0.17 -0.15 0.05 -0.04 1.99 2.02 3dcpA1 GLU 34 HG2 0.23 -0.06 -0.11 -0.04 2.34 2.36 3dcpA1 GLU 34 HG3 0.06 0.10 0.09 -0.04 2.34 2.55 3dcpA1 TYR 35 H 0.08 0.80 0.28 -0.55 8.29 8.90 3dcpA1 TYR 35 HA -0.02 0.11 0.95 -0.75 4.56 4.85 3dcpA1 TYR 35 HB2 -0.05 0.03 -0.39 -0.04 3.06 2.60 3dcpA1 TYR 35 HB3 -0.06 0.03 -0.09 -0.04 2.98 2.82 3dcpA1 TYR 35 HD2 -0.17 -0.00 -0.23 -0.04 7.15 6.70 3dcpA1 TYR 35 HE2 -0.14 -0.06 -0.15 -0.04 6.85 6.45 3dcpA1 SER 36 H -0.27 0.54 0.26 -0.55 8.46 8.45 3dcpA1 SER 36 HA 0.05 0.24 1.10 -0.75 4.49 5.12 3dcpA1 SER 36 HB2 -0.09 -0.11 0.02 -0.04 3.95 3.73 3dcpA1 SER 36 HB3 -0.06 0.02 -0.31 -0.04 3.93 3.54 3dcpA1 ILE 37 H -0.01 0.80 0.19 -0.55 8.25 8.69 3dcpA1 ILE 37 HA -0.13 0.08 0.62 -0.75 4.18 4.00 3dcpA1 ILE 37 HB -0.02 0.08 0.24 -0.04 1.89 2.16 3dcpA1 ILE 37 HG12 0.20 -0.03 -0.19 -0.04 1.49 1.43 3dcpA1 ILE 37 HG13 0.19 0.00 -0.23 -0.04 1.21 1.13 3dcpA1 ILE 37 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.78 3dcpA1 ILE 37 HD13 0.06 0.01 -0.14 -0.04 0.88 0.77 3dcpA1 VAL 38 H -0.26 0.42 -0.01 -0.55 8.24 7.85 3dcpA1 VAL 38 HA -0.13 0.30 0.35 -0.75 4.13 3.89 3dcpA1 VAL 38 HB -0.20 -0.01 -0.44 -0.04 2.12 1.42 3dcpA1 VAL 38 HG13 -0.14 -0.01 -0.53 -0.04 0.97 0.25 3dcpA1 VAL 38 HG23 -0.39 0.00 -0.04 -0.04 0.95 0.48 3dcpA1 GLU 39 H -0.06 0.30 -0.08 -0.55 8.60 8.21 3dcpA1 GLU 39 HA 0.01 -0.00 0.49 -0.75 4.29 4.03 3dcpA1 GLU 39 HB2 -0.06 -0.07 0.05 -0.04 2.09 1.96 3dcpA1 GLU 39 HB3 -0.61 0.12 0.00 -0.04 1.99 1.46 3dcpA1 GLU 39 HG2 -0.13 -0.02 -0.09 -0.04 2.34 2.06 3dcpA1 GLU 39 HG3 -0.04 0.25 -0.04 -0.04 2.34 2.47 3dcpA1 HIS 40 H 0.17 0.04 0.18 -0.55 8.41 8.25 3dcpA1 HIS 40 HA 0.15 0.16 0.58 -0.75 4.63 4.77 3dcpA1 HIS 40 HB2 0.06 -0.08 0.24 -0.04 3.26 3.45 3dcpA1 HIS 40 HB3 0.07 0.10 -0.01 -0.04 3.20 3.32 3dcpA1 HIS 40 HD2 -0.11 -0.10 0.10 -0.04 6.97 6.81 3dcpA1 HIS 40 HE1 0.07 -0.07 -0.06 -0.04 7.75 7.64 3dcpA1 ALA 41 H 0.06 0.33 0.25 -0.55 8.40 8.49 3dcpA1 ALA 41 HA -0.40 0.12 0.49 -0.75 4.34 3.79 3dcpA1 ALA 41 HB3 -0.61 -0.03 0.06 -0.04 1.41 0.79 3dcpA1 PRO 42 HA -0.10 0.01 0.37 -0.51 4.44 4.21 3dcpA1 PRO 42 HB2 -0.11 -0.02 0.02 -0.04 2.28 2.13 3dcpA1 PRO 42 HB3 -0.06 -0.00 0.06 -0.04 2.02 1.97 3dcpA1 PRO 42 HG2 -0.10 0.01 0.06 -0.04 2.03 1.95 3dcpA1 PRO 42 HG3 -0.10 0.16 0.12 -0.04 2.03 2.17 3dcpA1 PRO 42 HD2 -0.64 0.05 0.16 -0.04 3.68 3.22 3dcpA1 PRO 42 HD3 -0.35 0.17 0.23 -0.04 3.65 3.66 3dcpA1 LEU 43 H -0.11 0.10 0.09 -0.55 8.37 7.91 3dcpA1 LEU 43 HA -0.25 0.09 0.53 -0.75 4.35 3.97 3dcpA1 LEU 43 HB2 -0.15 0.04 -0.04 -0.04 1.64 1.45 3dcpA1 LEU 43 HB3 -0.28 -0.05 0.05 -0.04 1.64 1.31 3dcpA1 LEU 43 HG -0.08 0.03 -0.01 -0.04 1.64 1.54 3dcpA1 LEU 43 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 3dcpA1 LEU 43 HD23 -0.21 0.00 -0.06 -0.04 0.89 0.58 3dcpA1 SER 44 H -0.72 0.08 0.11 -0.55 8.46 7.39 3dcpA1 SER 44 HA -1.10 0.13 0.54 -0.75 4.49 3.31 3dcpA1 SER 44 HB2 -2.26 0.08 0.11 -0.04 3.95 1.83 3dcpA1 SER 44 HB3 -0.92 0.03 0.17 -0.04 3.93 3.17 3dcpA1 SER 45 H -0.21 0.16 0.16 -0.55 8.46 8.03 3dcpA1 SER 45 HA -0.12 0.14 0.35 -0.75 4.49 4.11 3dcpA1 SER 45 HB2 -0.04 0.05 0.03 -0.04 3.95 3.95 3dcpA1 SER 45 HB3 -0.04 0.05 0.12 -0.04 3.93 4.02 3dcpA1 GLU 46 H -0.13 -0.04 -0.19 -0.55 8.60 7.70 3dcpA1 GLU 46 HA -0.02 0.11 0.39 -0.75 4.29 4.01 3dcpA1 GLU 46 HB2 0.04 -0.11 0.08 -0.04 2.09 2.05 3dcpA1 GLU 46 HB3 0.30 0.05 -0.12 -0.04 1.99 2.18 3dcpA1 GLU 46 HG2 0.05 -0.00 0.01 -0.04 2.34 2.35 3dcpA1 GLU 46 HG3 0.11 -0.02 0.00 -0.04 2.34 2.39 3dcpA1 PHE 47 H -0.35 -0.10 -0.34 -0.55 8.34 7.00 3dcpA1 PHE 47 HA -0.68 0.03 0.12 -0.75 4.62 3.34 3dcpA1 PHE 47 HB2 -1.30 -0.11 0.05 -0.04 3.15 1.75 3dcpA1 PHE 47 HB3 -0.69 0.21 0.10 -0.04 3.06 2.64 3dcpA1 PHE 47 HD2 -0.96 0.05 -0.05 -0.04 7.28 6.27 3dcpA1 PHE 47 HE2 -1.72 0.00 -0.09 -0.04 7.38 5.54 3dcpA1 PHE 47 HZ -0.91 -0.05 -0.12 -0.04 7.32 6.20 3dcpA1 LYS 49 HA -0.10 -0.11 0.34 -0.75 4.32 3.70 3dcpA1 LYS 49 HB2 -0.05 0.09 -0.02 -0.04 1.87 1.84 3dcpA1 LYS 49 HB3 -0.05 -0.10 0.11 -0.04 1.79 1.70 3dcpA1 LYS 49 HG2 -0.05 -0.09 0.10 -0.04 1.46 1.38 3dcpA1 LYS 49 HG3 -0.07 0.34 0.22 -0.04 1.46 1.91 3dcpA1 LYS 49 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 3dcpA1 LYS 49 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.59 3dcpA1 LYS 49 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3dcpA1 LYS 49 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.77 3dcpA1 ASN 50 H -0.25 0.63 -0.15 -0.55 8.53 8.21 3dcpA1 ASN 50 HA -0.10 0.18 0.99 -0.75 4.76 5.08 3dcpA1 ASN 50 HB2 -0.00 0.07 0.11 -0.04 2.88 3.01 3dcpA1 ASN 50 HB3 -0.02 -0.15 0.23 -0.04 2.79 2.81 3dcpA1 ASN 50 HD21 0.07 -0.11 -0.13 -0.04 7.03 6.82 3dcpA1 ASN 50 HD22 0.07 0.19 -0.19 -0.04 7.74 7.77 3dcpA1 THR 51 H -0.19 0.18 -0.10 -0.55 8.28 7.61 3dcpA1 THR 51 HA -0.13 0.06 1.04 -0.75 4.39 4.60 3dcpA1 THR 51 HB -0.12 0.10 0.04 -0.04 4.32 4.30 3dcpA1 THR 51 HG23 -0.60 0.01 -0.16 -0.04 1.22 0.43 3dcpA1 ALA 52 H -0.06 0.56 0.04 -0.55 8.40 8.40 3dcpA1 ALA 52 HA -0.07 0.14 0.63 -0.75 4.34 4.29 3dcpA1 ALA 52 HB3 -0.07 0.04 -0.18 -0.04 1.41 1.15 3dcpA1 GLY 53 H -0.04 0.10 0.08 -0.55 8.43 8.01 3dcpA1 GLY 53 HA2 -0.03 -0.02 0.34 -0.51 4.01 3.79 3dcpA1 GLY 53 HA3 -0.03 0.06 0.47 -0.51 4.01 4.00 3dcpA1 ASP 54 H -0.10 0.04 0.13 -0.55 8.40 7.93 3dcpA1 ASP 54 HA -0.12 0.04 0.37 -0.75 4.63 4.18 3dcpA1 ASP 54 HB2 -0.12 0.01 0.15 -0.04 2.71 2.71 3dcpA1 ASP 54 HB3 -0.77 -0.05 0.13 -0.04 2.70 1.98 3dcpA1 LYS 55 H -0.11 0.16 0.20 -0.55 8.42 8.12 3dcpA1 LYS 55 HA -0.11 0.20 0.34 -0.75 4.32 4.00 3dcpA1 LYS 55 HB2 -0.07 -0.05 0.10 -0.04 1.87 1.81 3dcpA1 LYS 55 HB3 -0.06 0.02 0.03 -0.04 1.79 1.74 3dcpA1 LYS 55 HG2 -0.07 0.10 0.00 -0.04 1.46 1.46 3dcpA1 LYS 55 HG3 -0.07 0.02 0.08 -0.04 1.46 1.45 3dcpA1 LYS 55 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 3dcpA1 LYS 55 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 3dcpA1 LYS 55 HE2 -0.05 0.07 -0.00 -0.04 2.99 2.97 3dcpA1 LYS 55 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 3dcpA1 GLU 56 H -0.18 0.06 -0.24 -0.55 8.60 7.70 3dcpA1 GLU 56 HA -0.05 0.09 0.35 -0.75 4.29 3.93 3dcpA1 GLU 56 HB2 0.00 0.02 0.05 -0.04 2.09 2.13 3dcpA1 GLU 56 HB3 -0.16 -0.06 -0.01 -0.04 1.99 1.72 3dcpA1 GLU 56 HG2 0.31 0.03 -0.26 -0.04 2.34 2.38 3dcpA1 GLU 56 HG3 0.10 0.04 -0.00 -0.04 2.34 2.44 3dcpA1 ALA 57 H -0.63 0.29 -0.44 -0.55 8.40 7.09 3dcpA1 ALA 57 HA -0.16 0.06 0.29 -0.75 4.34 3.78 3dcpA1 ALA 57 HB3 -0.43 0.01 0.04 -0.04 1.41 0.99 3dcpA1 VAL 58 H -0.09 0.39 -0.45 -0.55 8.24 7.54 3dcpA1 VAL 58 HA 0.09 0.14 0.76 -0.75 4.13 4.36 3dcpA1 VAL 58 HB -0.07 0.05 0.09 -0.04 2.12 2.15 3dcpA1 VAL 58 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 3dcpA1 VAL 58 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.71 3dcpA1 THR 59 H -0.04 0.53 0.16 -0.55 8.28 8.37 3dcpA1 THR 59 HA -0.02 0.08 0.39 -0.75 4.39 4.09 3dcpA1 THR 59 HB -0.00 0.02 0.03 -0.04 4.32 4.33 3dcpA1 THR 59 HG23 -0.03 0.03 0.01 -0.04 1.22 1.18 3dcpA1 THR 60 H 0.01 0.34 -0.34 -0.55 8.28 7.74 3dcpA1 THR 60 HA 0.09 0.14 0.56 -0.75 4.39 4.42 3dcpA1 THR 60 HB 0.07 0.53 0.11 -0.04 4.32 4.99 3dcpA1 THR 60 HG23 0.16 -0.04 -0.21 -0.04 1.22 1.10 3dcpA1 ALA 61 H 0.03 0.22 -0.58 -0.55 8.40 7.52 3dcpA1 ALA 61 HA -0.10 -0.05 0.26 -0.75 4.34 3.70 3dcpA1 ALA 61 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 3dcpA1 SER 62 H 0.03 0.30 -0.22 -0.55 8.46 8.02 3dcpA1 SER 62 HA 0.06 0.11 0.45 -0.75 4.49 4.36 3dcpA1 SER 62 HB2 0.06 0.22 -0.21 -0.04 3.95 3.98 3dcpA1 SER 62 HB3 0.05 0.02 -0.40 -0.04 3.93 3.56 3dcpA1 ALA 64 HA 0.01 0.02 0.06 -0.75 4.34 3.68 3dcpA1 ALA 64 HB3 0.05 -0.00 0.08 -0.04 1.41 1.49 3dcpA1 SER 66 HA 0.14 -0.03 0.36 -0.75 4.49 4.20 3dcpA1 SER 66 HB2 0.15 -0.01 0.04 -0.04 3.95 4.08 3dcpA1 SER 66 HB3 0.10 -0.02 0.11 -0.04 3.93 4.08 3dcpA1 ASP 67 H 0.13 0.59 -0.63 -0.55 8.40 7.93 3dcpA1 ASP 67 HA 0.37 0.01 0.57 -0.75 4.63 4.84 3dcpA1 ASP 67 HB2 0.15 0.32 0.17 -0.04 2.71 3.31 3dcpA1 ASP 67 HB3 0.37 -0.14 0.12 -0.04 2.70 3.01 3dcpA1 LEU 68 H 0.10 0.23 -0.06 -0.55 8.37 8.09 3dcpA1 LEU 68 HA 0.01 0.03 0.38 -0.75 4.35 4.01 3dcpA1 LEU 68 HB2 0.07 0.03 0.05 -0.04 1.64 1.74 3dcpA1 LEU 68 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 3dcpA1 LEU 68 HG -0.05 0.10 0.01 -0.04 1.64 1.66 3dcpA1 LEU 68 HD13 -0.52 -0.00 -0.04 -0.04 0.93 0.34 3dcpA1 LEU 68 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.76 3dcpA1 PRO 69 HA 0.12 0.07 0.43 -0.51 4.44 4.56 3dcpA1 PRO 69 HB2 -0.40 0.03 0.04 -0.04 2.28 1.91 3dcpA1 PRO 69 HB3 -0.12 0.02 0.07 -0.04 2.02 1.95 3dcpA1 PRO 69 HG2 0.03 0.05 0.06 -0.04 2.03 2.14 3dcpA1 PRO 69 HG3 0.10 0.03 0.05 -0.04 2.03 2.16 3dcpA1 PRO 69 HD2 0.16 0.44 -0.13 -0.04 3.68 4.10 3dcpA1 PRO 69 HD3 0.14 0.04 0.02 -0.04 3.65 3.81 3dcpA1 TYR 70 H 0.13 0.26 -0.29 -0.55 8.29 7.84 3dcpA1 TYR 70 HA 0.11 0.01 0.46 -0.75 4.56 4.39 3dcpA1 TYR 70 HB2 0.29 0.19 0.15 -0.04 3.06 3.65 3dcpA1 TYR 70 HB3 0.33 -0.07 0.04 -0.04 2.98 3.24 3dcpA1 TYR 70 HD2 0.13 0.05 0.08 -0.04 7.15 7.36 3dcpA1 TYR 70 HE2 0.07 0.03 0.01 -0.04 6.85 6.93 3dcpA1 TYR 71 H -0.01 0.57 -0.02 -0.55 8.29 8.27 3dcpA1 TYR 71 HA -1.35 -0.08 0.43 -0.75 4.56 2.80 3dcpA1 TYR 71 HB2 -0.91 -0.02 0.07 -0.04 3.06 2.16 3dcpA1 TYR 71 HB3 -0.49 0.14 0.21 -0.04 2.98 2.80 3dcpA1 TYR 71 HD2 -0.94 -0.04 -0.02 -0.04 7.15 6.11 3dcpA1 TYR 71 HE2 -0.71 -0.03 -0.06 -0.04 6.85 6.01 3dcpA1 PHE 72 H -0.08 0.53 -0.02 -0.55 8.34 8.22 3dcpA1 PHE 72 HA -0.43 0.04 0.40 -0.75 4.62 3.88 3dcpA1 PHE 72 HB2 -0.04 0.03 0.13 -0.04 3.15 3.24 3dcpA1 PHE 72 HB3 -0.09 0.00 0.01 -0.04 3.06 2.94 3dcpA1 PHE 72 HD2 -0.06 0.00 -0.01 -0.04 7.28 7.17 3dcpA1 PHE 72 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.26 3dcpA1 PHE 72 HZ 0.28 0.00 -0.12 -0.04 7.32 7.44 3dcpA1 LYS 73 H 0.05 0.39 -0.22 -0.55 8.42 8.09 3dcpA1 LYS 73 HA 0.04 0.00 0.38 -0.75 4.32 3.98 3dcpA1 LYS 73 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 3dcpA1 LYS 73 HB3 0.07 0.04 0.19 -0.04 1.79 2.05 3dcpA1 LYS 73 HG2 0.04 -0.03 -0.24 -0.04 1.46 1.19 3dcpA1 LYS 73 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 3dcpA1 LYS 73 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3dcpA1 LYS 73 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 3dcpA1 LYS 73 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3dcpA1 LYS 73 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3dcpA1 LYS 74 H 0.06 0.59 -0.11 -0.55 8.42 8.41 3dcpA1 LYS 74 HA 0.12 -0.05 0.28 -0.75 4.32 3.91 3dcpA1 LYS 74 HB2 0.28 -0.00 0.13 -0.04 1.87 2.23 3dcpA1 LYS 74 HB3 0.17 0.21 0.20 -0.04 1.79 2.32 3dcpA1 LYS 74 HG2 0.35 -0.09 0.07 -0.04 1.46 1.76 3dcpA1 LYS 74 HG3 0.18 -0.04 0.12 -0.04 1.46 1.67 3dcpA1 LYS 74 HD2 0.19 -0.02 0.10 -0.04 1.69 1.92 3dcpA1 LYS 74 HD3 0.15 0.05 0.05 -0.04 1.68 1.89 3dcpA1 LYS 74 HE2 0.11 0.02 0.03 -0.04 2.99 3.11 3dcpA1 LYS 74 HE3 0.13 -0.00 0.05 -0.04 2.99 3.13 3dcpA1 ASN 76 HA -0.01 -0.10 0.34 -0.75 4.76 4.24 3dcpA1 ASN 76 HB2 0.02 0.20 0.14 -0.04 2.88 3.20 3dcpA1 ASN 76 HB3 0.01 -0.11 -0.00 -0.04 2.79 2.65 3dcpA1 ASN 76 HD21 -0.03 0.02 0.06 -0.04 7.03 7.04 3dcpA1 ASN 76 HD22 0.04 0.10 -0.05 -0.04 7.74 7.80 3dcpA1 HIS 77 H 0.12 0.58 -1.44 -0.55 8.41 7.13 3dcpA1 HIS 77 HA -0.01 -0.01 0.54 -0.75 4.63 4.40 3dcpA1 HIS 77 HB2 0.01 0.04 0.11 -0.04 3.26 3.38 3dcpA1 HIS 77 HB3 0.02 0.24 0.27 -0.04 3.20 3.68 3dcpA1 HIS 77 HD2 -0.01 0.00 0.04 -0.04 6.97 6.96 3dcpA1 HIS 77 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 3dcpA1 ILE 78 H 0.06 0.59 0.31 -0.55 8.25 8.66 3dcpA1 ILE 78 HA -0.10 0.00 0.43 -0.75 4.18 3.76 3dcpA1 ILE 78 HB 0.04 0.05 -0.06 -0.04 1.89 1.88 3dcpA1 ILE 78 HG12 0.15 0.39 0.15 -0.04 1.49 2.14 3dcpA1 ILE 78 HG13 0.11 -0.13 -0.02 -0.04 1.21 1.13 3dcpA1 ILE 78 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.85 3dcpA1 ILE 78 HD13 0.16 -0.03 -0.02 -0.04 0.88 0.95 3dcpA1 LYS 79 H -0.02 0.18 -0.36 -0.55 8.42 7.67 3dcpA1 LYS 79 HA -0.01 0.03 0.29 -0.75 4.32 3.88 3dcpA1 LYS 79 HB2 -0.02 -0.00 0.01 -0.04 1.87 1.82 3dcpA1 LYS 79 HB3 -0.02 0.15 0.11 -0.04 1.79 1.99 3dcpA1 LYS 79 HG2 -0.03 -0.04 -0.20 -0.04 1.46 1.16 3dcpA1 LYS 79 HG3 -0.03 0.04 0.07 -0.04 1.46 1.50 3dcpA1 LYS 79 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3dcpA1 LYS 79 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.61 3dcpA1 LYS 79 HE2 -0.01 0.36 0.17 -0.04 2.99 3.47 3dcpA1 LYS 79 HE3 0.01 -0.05 0.06 -0.04 2.99 2.97 3dcpA1 LYS 80 H -0.06 0.46 -0.13 -0.55 8.42 8.13 3dcpA1 LYS 80 HA -0.06 0.05 0.50 -0.75 4.32 4.06 3dcpA1 LYS 80 HB2 -0.08 0.10 0.18 -0.04 1.87 2.02 3dcpA1 LYS 80 HB3 -0.06 -0.07 0.04 -0.04 1.79 1.65 3dcpA1 LYS 80 HG2 -0.03 -0.05 0.06 -0.04 1.46 1.40 3dcpA1 LYS 80 HG3 -0.03 0.12 0.12 -0.04 1.46 1.62 3dcpA1 LYS 80 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 3dcpA1 LYS 80 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.57 3dcpA1 LYS 80 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.90 3dcpA1 LYS 80 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 3dcpA1 LYS 81 H -0.25 0.55 -0.08 -0.55 8.42 8.08 3dcpA1 LYS 81 HA -0.29 -0.01 0.40 -0.75 4.32 3.66 3dcpA1 LYS 81 HB2 -0.57 0.06 0.15 -0.04 1.87 1.46 3dcpA1 LYS 81 HB3 -0.51 0.05 0.14 -0.04 1.79 1.43 3dcpA1 LYS 81 HG2 -1.21 0.00 -0.15 -0.04 1.46 0.06 3dcpA1 LYS 81 HG3 -0.43 -0.04 0.07 -0.04 1.46 1.02 3dcpA1 LYS 81 HD2 -0.31 -0.00 -0.01 -0.04 1.69 1.32 3dcpA1 LYS 81 HD3 -0.30 -0.02 -0.03 -0.04 1.68 1.29 3dcpA1 LYS 81 HE2 -0.22 -0.00 -0.03 -0.04 2.99 2.69 3dcpA1 LYS 81 HE3 -0.17 -0.00 -0.00 -0.04 2.99 2.77 3dcpA1 TYR 82 H -0.08 0.49 -0.33 -0.55 8.29 7.81 3dcpA1 TYR 82 HA -0.07 0.14 0.95 -0.75 4.56 4.83 3dcpA1 TYR 82 HB2 -0.10 0.16 0.01 -0.04 3.06 3.09 3dcpA1 TYR 82 HB3 -0.08 -0.08 0.10 -0.04 2.98 2.88 3dcpA1 TYR 82 HD2 -0.09 0.08 -0.02 -0.04 7.15 7.08 3dcpA1 TYR 82 HE2 -0.06 -0.06 -0.04 -0.04 6.85 6.65 3dcpA1 ALA 83 H -0.04 0.34 -0.20 -0.55 8.40 7.95 3dcpA1 ALA 83 HA -0.01 0.28 0.48 -0.75 4.34 4.34 3dcpA1 ALA 83 HB3 -0.03 -0.00 0.14 -0.04 1.41 1.48 3dcpA1 SER 84 H -0.02 0.09 -0.47 -0.55 8.46 7.52 3dcpA1 SER 84 HA -0.00 0.05 0.40 -0.75 4.49 4.18 3dcpA1 SER 84 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 3dcpA1 SER 84 HB3 -0.01 0.00 0.02 -0.04 3.93 3.91 3dcpA1 ASP 85 H 0.05 0.34 -0.13 -0.55 8.40 8.11 3dcpA1 ASP 85 HA 0.02 0.16 0.89 -0.75 4.63 4.94 3dcpA1 ASP 85 HB2 0.07 0.03 0.03 -0.04 2.71 2.79 3dcpA1 ASP 85 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 3dcpA1 LEU 86 H 0.03 0.59 0.05 -0.55 8.37 8.49 3dcpA1 LEU 86 HA 0.01 0.21 0.71 -0.75 4.35 4.53 3dcpA1 LEU 86 HB2 -0.04 -0.08 -0.22 -0.04 1.64 1.25 3dcpA1 LEU 86 HB3 -0.04 -0.07 -0.41 -0.04 1.64 1.08 3dcpA1 LEU 86 HG -0.02 0.19 -0.26 -0.04 1.64 1.51 3dcpA1 LEU 86 HD13 -0.25 -0.05 -0.25 -0.04 0.93 0.34 3dcpA1 LEU 86 HD23 0.09 -0.04 -0.59 -0.04 0.89 0.31 3dcpA1 LEU 87 H 0.00 0.57 0.08 -0.55 8.37 8.48 3dcpA1 LEU 87 HA -0.07 0.12 0.75 -0.75 4.35 4.39 3dcpA1 LEU 87 HB2 -0.02 0.04 0.13 -0.04 1.64 1.74 3dcpA1 LEU 87 HB3 -0.04 0.03 0.34 -0.04 1.64 1.93 3dcpA1 LEU 87 HG -0.47 -0.07 -0.24 -0.04 1.64 0.82 3dcpA1 LEU 87 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 3dcpA1 LEU 87 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3dcpA1 ILE 88 H -0.09 0.25 0.13 -0.55 8.25 7.98 3dcpA1 ILE 88 HA -0.04 0.33 1.06 -0.75 4.18 4.78 3dcpA1 ILE 88 HB -0.02 -0.04 0.06 -0.04 1.89 1.84 3dcpA1 ILE 88 HG12 -0.01 -0.02 -0.24 -0.04 1.49 1.18 3dcpA1 ILE 88 HG13 -0.03 0.08 -0.45 -0.04 1.21 0.76 3dcpA1 ILE 88 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.70 3dcpA1 ILE 88 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.56 3dcpA1 HIS 89 H 0.00 0.62 0.37 -0.55 8.41 8.86 3dcpA1 HIS 89 HA 0.01 0.20 0.82 -0.75 4.63 4.90 3dcpA1 HIS 89 HB2 -0.01 -0.13 -0.05 -0.04 3.26 3.03 3dcpA1 HIS 89 HB3 -0.01 0.00 -0.20 -0.04 3.20 2.95 3dcpA1 HIS 89 HD2 0.02 -0.08 -0.23 -0.04 6.97 6.64 3dcpA1 HIS 89 HE1 0.02 0.00 -0.08 -0.04 7.75 7.65 3dcpA1 ILE 90 H 0.08 0.23 0.18 -0.55 8.25 8.19 3dcpA1 ILE 90 HA -0.03 0.18 1.08 -0.75 4.18 4.65 3dcpA1 ILE 90 HB 0.02 0.07 0.20 -0.04 1.89 2.14 3dcpA1 ILE 90 HG12 -0.06 -0.02 -0.16 -0.04 1.49 1.21 3dcpA1 ILE 90 HG13 -0.00 -0.06 -0.33 -0.04 1.21 0.77 3dcpA1 ILE 90 HG23 -0.13 0.01 -0.02 -0.04 0.93 0.75 3dcpA1 ILE 90 HD13 -0.04 0.01 0.03 -0.04 0.88 0.83 3dcpA1 GLY 91 H -0.11 0.78 0.36 -0.55 8.43 8.91 3dcpA1 GLY 91 HA2 -0.17 0.10 0.59 -0.51 4.01 4.02 3dcpA1 GLY 91 HA3 -0.06 0.24 0.45 -0.51 4.01 4.13 3dcpA1 PHE 92 H 0.09 0.29 0.28 -0.55 8.34 8.45 3dcpA1 PHE 92 HA -0.04 0.23 0.89 -0.75 4.62 4.94 3dcpA1 PHE 92 HB2 0.12 -0.04 -0.05 -0.04 3.15 3.14 3dcpA1 PHE 92 HB3 0.03 0.03 -0.14 -0.04 3.06 2.93 3dcpA1 PHE 92 HD2 0.02 0.10 -0.18 -0.04 7.28 7.18 3dcpA1 PHE 92 HE2 -0.09 0.01 -0.12 -0.04 7.38 7.14 3dcpA1 PHE 92 HZ -0.16 -0.03 -0.07 -0.04 7.32 7.01 3dcpA1 GLU 93 H 0.07 0.60 -0.27 -0.55 8.60 8.44 3dcpA1 GLU 93 HA -0.07 0.11 0.80 -0.75 4.29 4.38 3dcpA1 GLU 93 HB2 -0.16 0.06 0.02 -0.04 2.09 1.97 3dcpA1 GLU 93 HB3 -0.06 -0.07 0.01 -0.04 1.99 1.83 3dcpA1 GLU 93 HG2 0.29 -0.06 -0.28 -0.04 2.34 2.25 3dcpA1 GLU 93 HG3 0.02 0.06 -0.16 -0.04 2.34 2.22 3dcpA1 VAL 94 H 0.05 0.89 0.29 -0.55 8.24 8.92 3dcpA1 VAL 94 HA 0.04 0.02 0.78 -0.75 4.13 4.21 3dcpA1 VAL 94 HB 0.07 0.03 0.15 -0.04 2.12 2.33 3dcpA1 VAL 94 HG13 0.05 0.01 -0.15 -0.04 0.97 0.83 3dcpA1 VAL 94 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 3dcpA1 ASP 95 H 0.03 0.16 0.16 -0.55 8.40 8.20 3dcpA1 ASP 95 HA 0.09 0.20 0.58 -0.75 4.63 4.74 3dcpA1 ASP 95 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 3dcpA1 ASP 95 HB3 -0.07 -0.06 -0.16 -0.04 2.70 2.37 3dcpA1 TYR 96 H 0.10 0.71 0.29 -0.55 8.29 8.83 3dcpA1 TYR 96 HA -0.01 0.10 0.64 -0.75 4.56 4.53 3dcpA1 TYR 96 HB2 -0.03 0.11 -0.05 -0.04 3.06 3.05 3dcpA1 TYR 96 HB3 -0.04 -0.06 0.05 -0.04 2.98 2.89 3dcpA1 TYR 96 HD2 0.00 0.02 -0.07 -0.04 7.15 7.06 3dcpA1 TYR 96 HE2 0.03 -0.03 -0.11 -0.04 6.85 6.70 3dcpA1 LEU 97 H -0.34 0.24 0.01 -0.55 8.37 7.73 3dcpA1 LEU 97 HA -0.42 0.16 0.84 -0.75 4.35 4.16 3dcpA1 LEU 97 HB2 -0.26 -0.05 0.10 -0.04 1.64 1.38 3dcpA1 LEU 97 HB3 -0.70 0.04 -0.04 -0.04 1.64 0.90 3dcpA1 LEU 97 HG -0.36 0.17 -0.24 -0.04 1.64 1.16 3dcpA1 LEU 97 HD13 -0.65 -0.00 0.03 -0.04 0.93 0.27 3dcpA1 LEU 97 HD23 -1.32 0.03 -0.12 -0.04 0.89 -0.56 3dcpA1 ILE 98 H -0.19 0.27 0.05 -0.55 8.25 7.83 3dcpA1 ILE 98 HA -0.21 0.00 0.36 -0.75 4.18 3.59 3dcpA1 ILE 98 HB 0.28 -0.00 0.14 -0.04 1.89 2.26 3dcpA1 ILE 98 HG12 0.25 0.02 0.03 -0.04 1.49 1.75 3dcpA1 ILE 98 HG13 0.07 0.05 0.05 -0.04 1.21 1.34 3dcpA1 ILE 98 HG23 0.19 0.00 -0.11 -0.04 0.93 0.97 3dcpA1 ILE 98 HD13 0.21 0.00 0.09 -0.04 0.88 1.15 3dcpA1 GLY 99 H -0.01 0.12 0.22 -0.55 8.43 8.22 3dcpA1 GLY 99 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 3dcpA1 GLY 99 HA3 0.02 0.20 0.64 -0.51 4.01 4.36 3dcpA1 TYR 100 H 0.04 0.62 -0.13 -0.55 8.29 8.27 3dcpA1 TYR 100 HA 0.03 0.18 0.93 -0.75 4.56 4.95 3dcpA1 TYR 100 HB2 -0.15 0.11 0.01 -0.04 3.06 2.98 3dcpA1 TYR 100 HB3 -0.01 -0.14 0.20 -0.04 2.98 3.00 3dcpA1 TYR 100 HD2 -0.04 0.02 -0.24 -0.04 7.15 6.85 3dcpA1 TYR 100 HE2 0.17 0.02 -0.13 -0.04 6.85 6.86 3dcpA1 GLU 101 H 0.02 0.14 -0.06 -0.55 8.60 8.16 3dcpA1 GLU 101 HA 0.08 0.11 0.39 -0.75 4.29 4.11 3dcpA1 GLU 101 HB2 0.07 -0.00 0.05 -0.04 2.09 2.16 3dcpA1 GLU 101 HB3 0.11 0.14 0.03 -0.04 1.99 2.22 3dcpA1 GLU 101 HG2 0.13 0.05 -0.00 -0.04 2.34 2.47 3dcpA1 GLU 101 HG3 0.06 -0.13 0.07 -0.04 2.34 2.29 3dcpA1 ASP 102 H 0.07 0.10 -0.22 -0.55 8.40 7.80 3dcpA1 ASP 102 HA 0.06 0.12 0.39 -0.75 4.63 4.45 3dcpA1 ASP 102 HB2 0.08 -0.04 0.06 -0.04 2.71 2.77 3dcpA1 ASP 102 HB3 0.07 0.05 -0.02 -0.04 2.70 2.76 3dcpA1 PHE 103 H 0.26 0.11 -0.18 -0.55 8.34 7.98 3dcpA1 PHE 103 HA 0.08 0.04 0.39 -0.75 4.62 4.38 3dcpA1 PHE 103 HB2 0.11 -0.05 0.12 -0.04 3.15 3.29 3dcpA1 PHE 103 HB3 0.09 0.17 0.20 -0.04 3.06 3.48 3dcpA1 PHE 103 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 3dcpA1 PHE 103 HE2 -0.13 0.07 -0.06 -0.04 7.38 7.21 3dcpA1 PHE 103 HZ -0.25 0.26 -0.29 -0.04 7.32 7.00 3dcpA1 THR 104 H 0.19 0.38 -0.08 -0.55 8.28 8.22 3dcpA1 THR 104 HA -0.26 0.04 0.40 -0.75 4.39 3.82 3dcpA1 THR 104 HB 0.08 0.05 0.14 -0.04 4.32 4.55 3dcpA1 THR 104 HG23 0.08 0.02 -0.06 -0.04 1.22 1.21 3dcpA1 ARG 105 H 0.04 0.67 -0.08 -0.55 8.46 8.55 3dcpA1 ARG 105 HA 0.06 0.16 0.43 -0.75 4.34 4.24 3dcpA1 ARG 105 HB2 0.06 0.05 0.13 -0.04 1.90 2.10 3dcpA1 ARG 105 HB3 0.04 0.03 0.15 -0.04 1.80 1.99 3dcpA1 ARG 105 HG2 0.04 -0.03 -0.20 -0.04 1.67 1.43 3dcpA1 ARG 105 HG3 0.05 0.02 -0.28 -0.04 1.67 1.43 3dcpA1 ARG 105 HD2 0.04 -0.06 -0.11 -0.04 3.22 3.05 3dcpA1 ARG 105 HD3 0.05 0.15 -0.08 -0.04 3.22 3.30 3dcpA1 ASP 106 H -0.02 0.60 -0.11 -0.55 8.40 8.31 3dcpA1 ASP 106 HA -0.02 0.00 0.42 -0.75 4.63 4.28 3dcpA1 ASP 106 HB2 -0.05 0.10 0.20 -0.04 2.71 2.92 3dcpA1 ASP 106 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 3dcpA1 PHE 107 H -0.16 0.65 -0.03 -0.55 8.34 8.25 3dcpA1 PHE 107 HA -0.07 -0.02 0.40 -0.75 4.62 4.17 3dcpA1 PHE 107 HB2 -0.69 -0.03 0.09 -0.04 3.15 2.48 3dcpA1 PHE 107 HB3 -0.38 0.12 0.18 -0.04 3.06 2.94 3dcpA1 PHE 107 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 3dcpA1 PHE 107 HE2 -0.56 -0.00 -0.05 -0.04 7.38 6.72 3dcpA1 PHE 107 HZ -1.43 0.02 -0.04 -0.04 7.32 5.83 3dcpA1 LEU 108 H 0.08 0.68 -0.10 -0.55 8.37 8.48 3dcpA1 LEU 108 HA -0.06 -0.00 0.41 -0.75 4.35 3.94 3dcpA1 LEU 108 HB2 0.10 0.13 0.14 -0.04 1.64 1.97 3dcpA1 LEU 108 HB3 0.17 -0.07 -0.11 -0.04 1.64 1.59 3dcpA1 LEU 108 HG 0.21 0.04 0.05 -0.04 1.64 1.90 3dcpA1 LEU 108 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 3dcpA1 LEU 108 HD23 0.22 0.02 -0.04 -0.04 0.89 1.05 3dcpA1 ASN 109 H -0.01 0.64 -0.10 -0.55 8.53 8.51 3dcpA1 ASN 109 HA 0.12 -0.03 0.44 -0.75 4.76 4.53 3dcpA1 ASN 109 HB2 -0.02 0.08 0.18 -0.04 2.88 3.08 3dcpA1 ASN 109 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 3dcpA1 ASN 109 HD21 0.04 -0.10 -0.05 -0.04 7.03 6.88 3dcpA1 ASN 109 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 3dcpA1 GLU 110 H -0.23 0.45 -0.27 -0.55 8.60 8.01 3dcpA1 GLU 110 HA -0.31 0.05 0.59 -0.75 4.29 3.87 3dcpA1 GLU 110 HB2 -0.29 -0.02 0.10 -0.04 2.09 1.85 3dcpA1 GLU 110 HB3 -0.63 0.05 0.17 -0.04 1.99 1.54 3dcpA1 GLU 110 HG2 -0.98 0.02 -0.18 -0.04 2.34 1.15 3dcpA1 GLU 110 HG3 -0.39 -0.04 0.04 -0.04 2.34 1.91 3dcpA1 TYR 111 H -0.44 0.61 0.13 -0.55 8.29 8.04 3dcpA1 TYR 111 HA -0.24 0.13 0.78 -0.75 4.56 4.47 3dcpA1 TYR 111 HB2 -0.71 0.08 0.04 -0.04 3.06 2.42 3dcpA1 TYR 111 HB3 0.14 -0.04 0.05 -0.04 2.98 3.09 3dcpA1 TYR 111 HD2 -0.62 0.10 0.04 -0.04 7.15 6.62 3dcpA1 TYR 111 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.77 3dcpA1 GLY 112 H -0.38 0.54 -0.07 -0.55 8.43 7.98 3dcpA1 GLY 112 HA2 -0.10 -0.03 0.39 -0.51 4.01 3.76 3dcpA1 GLY 112 HA3 -0.82 0.10 0.35 -0.51 4.01 3.13 3dcpA1 PRO 113 HA -0.19 0.07 0.42 -0.51 4.44 4.23 3dcpA1 PRO 113 HB2 -0.25 0.02 -0.02 -0.04 2.28 1.99 3dcpA1 PRO 113 HB3 -0.14 -0.05 0.09 -0.04 2.02 1.88 3dcpA1 PRO 113 HG2 -0.30 0.05 0.05 -0.04 2.03 1.79 3dcpA1 PRO 113 HG3 -0.55 -0.04 0.03 -0.04 2.03 1.43 3dcpA1 PRO 113 HD2 -0.47 0.23 -0.43 -0.04 3.68 2.97 3dcpA1 PRO 113 HD3 -1.03 0.14 -0.11 -0.04 3.65 2.61 3dcpA1 GLN 114 H -0.25 0.46 -0.40 -0.55 8.47 7.74 3dcpA1 GLN 114 HA -0.23 0.10 0.75 -0.75 4.36 4.23 3dcpA1 GLN 114 HB2 -0.69 0.10 0.07 -0.04 2.15 1.60 3dcpA1 GLN 114 HB3 -0.98 -0.07 0.16 -0.04 2.02 1.09 3dcpA1 GLN 114 HG2 -0.33 -0.02 -0.02 -0.04 2.40 1.99 3dcpA1 GLN 114 HG3 -0.31 0.01 -0.03 -0.04 2.39 2.02 3dcpA1 GLN 114 HE21 0.03 -0.09 -0.02 -0.04 6.97 6.85 3dcpA1 GLN 114 HE22 -0.17 0.10 0.03 -0.04 7.69 7.61 3dcpA1 THR 115 H -0.06 0.51 -0.19 -0.55 8.28 7.99 3dcpA1 THR 115 HA 0.06 0.21 1.02 -0.75 4.39 4.92 3dcpA1 THR 115 HB 0.06 -0.07 0.37 -0.04 4.32 4.65 3dcpA1 THR 115 HG23 0.24 0.02 -0.08 -0.04 1.22 1.35 3dcpA1 ASP 116 H 0.04 0.63 0.47 -0.55 8.40 8.99 3dcpA1 ASP 116 HA 0.04 0.22 0.91 -0.75 4.63 5.05 3dcpA1 ASP 116 HB2 0.07 0.08 -0.05 -0.04 2.71 2.76 3dcpA1 ASP 116 HB3 0.12 -0.29 0.16 -0.04 2.70 2.65 3dcpA1 ASP 117 H 0.01 0.32 0.20 -0.55 8.40 8.39 3dcpA1 ASP 117 HA -0.07 0.14 0.42 -0.75 4.63 4.37 3dcpA1 ASP 117 HB2 -0.21 0.12 -0.25 -0.04 2.71 2.32 3dcpA1 ASP 117 HB3 -0.04 -0.10 -0.28 -0.04 2.70 2.25 3dcpA1 GLY 118 H -0.07 0.27 0.16 -0.55 8.43 8.25 3dcpA1 GLY 118 HA2 -0.03 0.05 0.47 -0.51 4.01 3.99 3dcpA1 GLY 118 HA3 0.01 0.12 0.43 -0.51 4.01 4.06 3dcpA1 VAL 119 H -0.05 0.60 0.43 -0.55 8.24 8.67 3dcpA1 VAL 119 HA -0.12 0.34 0.94 -0.75 4.13 4.53 3dcpA1 VAL 119 HB -0.28 -0.11 0.10 -0.04 2.12 1.79 3dcpA1 VAL 119 HG13 -0.22 0.00 -0.28 -0.04 0.97 0.44 3dcpA1 VAL 119 HG23 -0.30 -0.04 -0.19 -0.04 0.95 0.38 3dcpA1 LEU 120 H -0.12 0.67 0.29 -0.55 8.37 8.67 3dcpA1 LEU 120 HA -0.02 0.19 0.95 -0.75 4.35 4.72 3dcpA1 LEU 120 HB2 -0.10 0.00 -0.02 -0.04 1.64 1.48 3dcpA1 LEU 120 HB3 -0.10 0.01 -0.05 -0.04 1.64 1.46 3dcpA1 LEU 120 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 3dcpA1 LEU 120 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.70 3dcpA1 LEU 120 HD23 0.10 0.02 -0.15 -0.04 0.89 0.82 3dcpA1 SER 121 H -0.03 0.71 0.22 -0.55 8.46 8.82 3dcpA1 SER 121 HA -0.15 0.33 1.03 -0.75 4.49 4.95 3dcpA1 SER 121 HB2 -0.17 -0.04 -0.18 -0.04 3.95 3.52 3dcpA1 SER 121 HB3 -0.34 -0.02 -0.16 -0.04 3.93 3.38 3dcpA1 LEU 122 H -0.05 0.29 0.11 -0.55 8.37 8.18 3dcpA1 LEU 122 HA 0.04 0.13 0.86 -0.75 4.35 4.63 3dcpA1 LEU 122 HB2 -0.04 0.07 0.03 -0.04 1.64 1.66 3dcpA1 LEU 122 HB3 0.06 -0.04 0.09 -0.04 1.64 1.71 3dcpA1 LEU 122 HG 0.10 0.06 -0.13 -0.04 1.64 1.63 3dcpA1 LEU 122 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 3dcpA1 LEU 122 HD23 0.16 0.01 0.07 -0.04 0.89 1.08 3dcpA1 HIS 123 H 0.09 0.13 0.20 -0.55 8.41 8.28 3dcpA1 HIS 123 HA -0.05 0.17 0.92 -0.75 4.63 4.91 3dcpA1 HIS 123 HB2 -0.10 0.06 -0.02 -0.04 3.26 3.15 3dcpA1 HIS 123 HB3 -0.47 -0.08 0.03 -0.04 3.20 2.64 3dcpA1 HIS 123 HD2 -0.04 -0.03 -0.08 -0.04 6.97 6.77 3dcpA1 HIS 123 HE1 0.34 0.05 -0.19 -0.04 7.75 7.91 3dcpA1 PHE 124 H 0.25 0.12 0.20 -0.55 8.34 8.36 3dcpA1 PHE 124 HA 0.20 0.29 1.11 -0.75 4.62 5.47 3dcpA1 PHE 124 HB2 0.07 -0.04 0.04 -0.04 3.15 3.17 3dcpA1 PHE 124 HB3 0.32 0.06 -0.07 -0.04 3.06 3.33 3dcpA1 PHE 124 HD2 0.06 -0.03 -0.32 -0.04 7.28 6.96 3dcpA1 PHE 124 HE2 0.01 0.01 -0.17 -0.04 7.38 7.18 3dcpA1 PHE 124 HZ -0.01 0.18 -0.06 -0.04 7.32 7.39 3dcpA1 LEU 125 H 0.36 0.59 0.25 -0.55 8.37 9.03 3dcpA1 LEU 125 HA 0.34 0.15 0.85 -0.75 4.35 4.93 3dcpA1 LEU 125 HB2 0.28 -0.03 -0.08 -0.04 1.64 1.76 3dcpA1 LEU 125 HB3 0.32 0.17 -0.04 -0.04 1.64 2.04 3dcpA1 LEU 125 HG 0.24 -0.05 -0.28 -0.04 1.64 1.51 3dcpA1 LEU 125 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.83 3dcpA1 LEU 125 HD23 0.14 0.03 0.03 -0.04 0.89 1.06 3dcpA1 GLU 126 H 0.28 0.12 0.13 -0.55 8.60 8.57 3dcpA1 GLU 126 HA -0.24 0.04 0.45 -0.75 4.29 3.79 3dcpA1 GLU 126 HB2 0.10 -0.02 0.10 -0.04 2.09 2.23 3dcpA1 GLU 126 HB3 -0.21 0.07 -0.01 -0.04 1.99 1.80 3dcpA1 GLU 126 HG2 -0.52 0.04 -0.01 -0.04 2.34 1.82 3dcpA1 GLU 126 HG3 0.20 -0.06 0.05 -0.04 2.34 2.48 3dcpA1 GLY 127 H -0.41 0.50 0.12 -0.55 8.43 8.10 3dcpA1 GLY 127 HA2 -1.60 0.09 0.68 -0.51 4.01 2.67 3dcpA1 GLY 127 HA3 -0.43 0.08 0.35 -0.51 4.01 3.49 3dcpA1 GLN 128 H -0.34 0.51 0.30 -0.55 8.47 8.39 3dcpA1 GLN 128 HA -0.06 -0.00 0.49 -0.75 4.36 4.04 3dcpA1 GLN 128 HB2 0.08 0.05 0.20 -0.04 2.15 2.44 3dcpA1 GLN 128 HB3 -0.03 -0.05 0.22 -0.04 2.02 2.12 3dcpA1 GLN 128 HG2 0.04 0.00 0.01 -0.04 2.40 2.40 3dcpA1 GLN 128 HG3 0.00 -0.02 -0.15 -0.04 2.39 2.18 3dcpA1 GLN 128 HE21 0.05 0.01 0.01 -0.04 6.97 6.99 3dcpA1 GLN 128 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 3dcpA1 GLY 129 H -0.08 0.15 0.25 -0.55 8.43 8.20 3dcpA1 GLY 129 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.76 3dcpA1 GLY 129 HA3 -0.07 0.06 0.54 -0.51 4.01 4.03 3dcpA1 GLY 130 H -0.24 0.44 -0.35 -0.55 8.43 7.73 3dcpA1 GLY 130 HA2 -0.30 -0.02 0.26 -0.51 4.01 3.43 3dcpA1 GLY 130 HA3 -0.19 0.28 0.60 -0.51 4.01 4.19 3dcpA1 PHE 131 H -0.23 0.70 0.35 -0.55 8.34 8.60 3dcpA1 PHE 131 HA -0.02 0.04 0.49 -0.75 4.62 4.38 3dcpA1 PHE 131 HB2 -0.49 0.08 0.07 -0.04 3.15 2.77 3dcpA1 PHE 131 HB3 0.03 -0.05 -0.10 -0.04 3.06 2.90 3dcpA1 PHE 131 HD2 -0.17 0.09 -0.21 -0.04 7.28 6.94 3dcpA1 PHE 131 HE2 0.20 -0.04 -0.04 -0.04 7.38 7.45 3dcpA1 PHE 131 HZ 0.26 0.10 0.00 -0.04 7.32 7.64 3dcpA1 ARG 132 H 0.28 0.79 0.35 -0.55 8.46 9.32 3dcpA1 ARG 132 HA 0.17 0.21 0.87 -0.75 4.34 4.83 3dcpA1 ARG 132 HB2 0.07 0.06 -0.14 -0.04 1.90 1.85 3dcpA1 ARG 132 HB3 0.10 -0.07 -0.09 -0.04 1.80 1.71 3dcpA1 ARG 132 HG2 -0.06 0.20 -0.60 -0.04 1.67 1.17 3dcpA1 ARG 132 HG3 -0.08 -0.03 -0.06 -0.04 1.67 1.45 3dcpA1 ARG 132 HD2 0.03 -0.14 -0.05 -0.04 3.22 3.02 3dcpA1 ARG 132 HD3 -0.00 0.16 -0.48 -0.04 3.22 2.86 3dcpA1 SER 133 H 0.16 0.10 0.10 -0.55 8.46 8.27 3dcpA1 SER 133 HA -0.18 0.29 0.73 -0.75 4.49 4.57 3dcpA1 SER 133 HB2 0.01 0.14 0.04 -0.04 3.95 4.10 3dcpA1 SER 133 HB3 0.09 -0.11 0.10 -0.04 3.93 3.97 3dcpA1 ILE 134 H -0.10 0.75 0.35 -0.55 8.25 8.71 3dcpA1 ILE 134 HA 0.26 0.09 0.53 -0.75 4.18 4.31 3dcpA1 ILE 134 HB -0.03 0.08 0.06 -0.04 1.89 1.95 3dcpA1 ILE 134 HG12 0.24 -0.03 -0.17 -0.04 1.49 1.49 3dcpA1 ILE 134 HG13 0.16 0.02 -0.27 -0.04 1.21 1.08 3dcpA1 ILE 134 HG23 -0.28 -0.01 -0.24 -0.04 0.93 0.36 3dcpA1 ILE 134 HD13 0.27 -0.02 -0.40 -0.04 0.88 0.69 3dcpA1 ASP 135 H -0.08 0.10 0.01 -0.55 8.40 7.89 3dcpA1 ASP 135 HA 0.02 0.25 0.92 -0.75 4.63 5.06 3dcpA1 ASP 135 HB2 -0.21 0.03 0.09 -0.04 2.71 2.58 3dcpA1 ASP 135 HB3 -0.25 0.03 -0.10 -0.04 2.70 2.34 3dcpA1 PHE 136 H 0.21 0.05 -0.20 -0.55 8.34 7.85 3dcpA1 PHE 136 HA -0.05 0.19 0.43 -0.75 4.62 4.44 3dcpA1 PHE 136 HB2 -0.05 0.03 0.08 -0.04 3.15 3.17 3dcpA1 PHE 136 HB3 -0.01 -0.10 0.08 -0.04 3.06 2.99 3dcpA1 PHE 136 HD2 -0.08 -0.00 -0.08 -0.04 7.28 7.08 3dcpA1 PHE 136 HE2 -0.04 0.04 -0.13 -0.04 7.38 7.21 3dcpA1 PHE 136 HZ -0.02 0.03 -0.07 -0.04 7.32 7.21 3dcpA1 SER 137 H 0.06 0.18 -0.03 -0.55 8.46 8.12 3dcpA1 SER 137 HA -0.54 0.24 0.42 -0.75 4.49 3.85 3dcpA1 SER 137 HB2 -0.35 0.03 0.14 -0.04 3.95 3.73 3dcpA1 SER 137 HB3 -0.44 0.21 -0.28 -0.04 3.93 3.37 3dcpA1 ALA 138 H -1.06 0.25 0.12 -0.55 8.40 7.17 3dcpA1 ALA 138 HA -0.95 0.13 0.37 -0.75 4.34 3.13 3dcpA1 ALA 138 HB3 -1.14 0.04 0.12 -0.04 1.41 0.39 3dcpA1 GLU 139 H -0.50 0.13 -0.06 -0.55 8.60 7.62 3dcpA1 GLU 139 HA -0.21 0.14 0.42 -0.75 4.29 3.88 3dcpA1 GLU 139 HB2 -0.12 -0.04 0.06 -0.04 2.09 1.95 3dcpA1 GLU 139 HB3 -0.05 0.06 0.01 -0.04 1.99 1.98 3dcpA1 GLU 139 HG2 -0.05 0.07 0.03 -0.04 2.34 2.35 3dcpA1 GLU 139 HG3 -0.08 0.06 0.04 -0.04 2.34 2.32 3dcpA1 ASP 140 H -0.09 0.06 -0.28 -0.55 8.40 7.54 3dcpA1 ASP 140 HA 0.04 0.08 0.47 -0.75 4.63 4.47 3dcpA1 ASP 140 HB2 0.16 -0.01 0.09 -0.04 2.71 2.91 3dcpA1 ASP 140 HB3 0.16 0.02 0.09 -0.04 2.70 2.94 3dcpA1 TYR 141 H 0.07 0.64 -0.10 -0.55 8.29 8.35 3dcpA1 TYR 141 HA 0.11 0.13 0.43 -0.75 4.56 4.47 3dcpA1 TYR 141 HB2 0.18 0.04 0.02 -0.04 3.06 3.26 3dcpA1 TYR 141 HB3 0.17 0.06 0.10 -0.04 2.98 3.27 3dcpA1 TYR 141 HD2 0.32 0.06 0.02 -0.04 7.15 7.51 3dcpA1 TYR 141 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.73 3dcpA1 ASN 142 H 0.18 0.50 -0.21 -0.55 8.53 8.45 3dcpA1 ASN 142 HA 0.27 -0.05 0.50 -0.75 4.76 4.73 3dcpA1 ASN 142 HB2 0.47 0.07 0.11 -0.04 2.88 3.48 3dcpA1 ASN 142 HB3 0.18 0.08 0.20 -0.04 2.79 3.20 3dcpA1 ASN 142 HD21 0.19 0.01 -0.05 -0.04 7.03 7.14 3dcpA1 ASN 142 HD22 0.21 0.00 -0.02 -0.04 7.74 7.89 3dcpA1 GLU 143 H 0.08 0.54 -0.02 -0.55 8.60 8.65 3dcpA1 GLU 143 HA 0.07 0.06 0.47 -0.75 4.29 4.14 3dcpA1 GLU 143 HB2 0.04 -0.00 0.14 -0.04 2.09 2.23 3dcpA1 GLU 143 HB3 0.04 -0.00 0.04 -0.04 1.99 2.02 3dcpA1 GLU 143 HG2 0.06 -0.01 0.03 -0.04 2.34 2.37 3dcpA1 GLU 143 HG3 0.06 0.15 0.14 -0.04 2.34 2.65 3dcpA1 GLY 144 H 0.04 0.64 -0.02 -0.55 8.43 8.55 3dcpA1 GLY 144 HA2 -0.01 0.09 0.60 -0.51 4.01 4.18 3dcpA1 GLY 144 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 3dcpA1 ILE 145 H -0.05 0.35 -0.11 -0.55 8.25 7.89 3dcpA1 ILE 145 HA 0.06 0.23 1.09 -0.75 4.18 4.81 3dcpA1 ILE 145 HB -0.33 0.10 0.13 -0.04 1.89 1.75 3dcpA1 ILE 145 HG12 0.20 0.10 -0.22 -0.04 1.49 1.53 3dcpA1 ILE 145 HG13 0.09 -0.13 -0.54 -0.04 1.21 0.59 3dcpA1 ILE 145 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 3dcpA1 ILE 145 HD13 0.33 0.04 -0.33 -0.04 0.88 0.88 3dcpA1 VAL 146 H -0.30 0.57 0.25 -0.55 8.24 8.21 3dcpA1 VAL 146 HA -0.13 0.05 0.34 -0.75 4.13 3.64 3dcpA1 VAL 146 HB 0.02 0.08 0.20 -0.04 2.12 2.38 3dcpA1 VAL 146 HG13 -0.03 -0.01 -0.31 -0.04 0.97 0.58 3dcpA1 VAL 146 HG23 -0.82 0.05 -0.05 -0.04 0.95 0.09 3dcpA1 GLN 147 H 0.05 0.64 0.01 -0.55 8.47 8.62 3dcpA1 GLN 147 HA 0.05 0.02 0.36 -0.75 4.36 4.03 3dcpA1 GLN 147 HB2 0.07 0.12 0.06 -0.04 2.15 2.36 3dcpA1 GLN 147 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 3dcpA1 GLN 147 HG2 0.10 -0.07 -0.02 -0.04 2.40 2.37 3dcpA1 GLN 147 HG3 0.12 0.26 0.02 -0.04 2.39 2.74 3dcpA1 GLN 147 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.95 3dcpA1 GLN 147 HE22 0.09 -0.02 -0.04 -0.04 7.69 7.69 3dcpA1 PHE 148 H 0.12 0.06 -0.61 -0.55 8.34 7.35 3dcpA1 PHE 148 HA -0.13 0.05 0.35 -0.75 4.62 4.13 3dcpA1 PHE 148 HB2 -0.15 -0.01 0.01 -0.04 3.15 2.96 3dcpA1 PHE 148 HB3 -0.30 0.11 0.10 -0.04 3.06 2.94 3dcpA1 PHE 148 HD2 -0.94 -0.01 -0.13 -0.04 7.28 6.17 3dcpA1 PHE 148 HE2 -0.31 -0.03 -0.13 -0.04 7.38 6.87 3dcpA1 PHE 148 HZ -0.16 -0.03 -0.12 -0.04 7.32 6.97 3dcpA1 TYR 149 H 0.14 0.49 -0.16 -0.55 8.29 8.21 3dcpA1 TYR 149 HA -0.09 0.16 0.64 -0.75 4.56 4.51 3dcpA1 TYR 149 HB2 0.00 0.04 -0.02 -0.04 3.06 3.04 3dcpA1 TYR 149 HB3 0.00 -0.10 -0.12 -0.04 2.98 2.72 3dcpA1 TYR 149 HD2 0.07 0.04 0.01 -0.04 7.15 7.23 3dcpA1 TYR 149 HE2 0.14 -0.01 -0.00 -0.04 6.85 6.93 3dcpA1 GLY 150 H 0.02 0.29 -0.36 -0.55 8.43 7.83 3dcpA1 GLY 150 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 3dcpA1 GLY 150 HA3 0.02 0.14 0.80 -0.51 4.01 4.46 3dcpA1 GLY 151 H 0.05 0.38 0.05 -0.55 8.43 8.36 3dcpA1 GLY 151 HA2 0.08 0.07 0.29 -0.51 4.01 3.94 3dcpA1 GLY 151 HA3 0.07 0.11 0.62 -0.51 4.01 4.30 3dcpA1 PHE 152 H 0.19 0.25 0.16 -0.55 8.34 8.38 3dcpA1 PHE 152 HA -0.18 0.10 0.40 -0.75 4.62 4.19 3dcpA1 PHE 152 HB2 -0.06 0.08 0.15 -0.04 3.15 3.28 3dcpA1 PHE 152 HB3 0.02 -0.00 0.10 -0.04 3.06 3.14 3dcpA1 PHE 152 HD2 -0.44 -0.03 -0.09 -0.04 7.28 6.68 3dcpA1 PHE 152 HE2 0.14 -0.02 -0.11 -0.04 7.38 7.34 3dcpA1 PHE 152 HZ 0.14 0.03 0.02 -0.04 7.32 7.47 3dcpA1 GLU 153 H 0.15 0.15 -0.06 -0.55 8.60 8.29 3dcpA1 GLU 153 HA 0.02 0.08 0.45 -0.75 4.29 4.10 3dcpA1 GLU 153 HB2 0.12 0.05 0.11 -0.04 2.09 2.33 3dcpA1 GLU 153 HB3 0.06 0.05 0.01 -0.04 1.99 2.07 3dcpA1 GLU 153 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.25 3dcpA1 GLU 153 HG3 0.08 -0.03 0.08 -0.04 2.34 2.43 3dcpA1 GLN 154 H 0.01 0.09 -0.35 -0.55 8.47 7.68 3dcpA1 GLN 154 HA -0.03 0.04 0.38 -0.75 4.36 3.99 3dcpA1 GLN 154 HB2 0.05 -0.03 -0.20 -0.04 2.15 1.93 3dcpA1 GLN 154 HB3 0.08 0.17 -0.04 -0.04 2.02 2.19 3dcpA1 GLN 154 HG2 0.04 0.22 0.05 -0.04 2.40 2.67 3dcpA1 GLN 154 HG3 0.02 -0.09 -0.02 -0.04 2.39 2.25 3dcpA1 GLN 154 HE21 0.03 0.03 -0.05 -0.04 6.97 6.94 3dcpA1 GLN 154 HE22 0.02 0.04 -0.01 -0.04 7.69 7.71 3dcpA1 ALA 155 H -0.11 0.44 -0.33 -0.55 8.40 7.85 3dcpA1 ALA 155 HA -0.20 0.06 0.39 -0.75 4.34 3.84 3dcpA1 ALA 155 HB3 -0.25 0.04 0.05 -0.04 1.41 1.20 3dcpA1 GLN 156 H -0.27 0.49 -0.08 -0.55 8.47 8.07 3dcpA1 GLN 156 HA -0.16 -0.02 0.40 -0.75 4.36 3.83 3dcpA1 GLN 156 HB2 -0.13 0.15 0.24 -0.04 2.15 2.37 3dcpA1 GLN 156 HB3 -0.17 -0.05 -0.00 -0.04 2.02 1.76 3dcpA1 GLN 156 HG2 -0.21 -0.04 -0.02 -0.04 2.40 2.08 3dcpA1 GLN 156 HG3 -0.52 0.20 0.04 -0.04 2.39 2.07 3dcpA1 GLN 156 HE21 0.38 -0.02 -0.05 -0.04 6.97 7.24 3dcpA1 GLN 156 HE22 0.27 0.01 -0.09 -0.04 7.69 7.84 3dcpA1 LEU 157 H -0.12 0.57 -0.14 -0.55 8.37 8.14 3dcpA1 LEU 157 HA -0.14 0.02 0.43 -0.75 4.35 3.90 3dcpA1 LEU 157 HB2 -0.09 0.12 0.11 -0.04 1.64 1.74 3dcpA1 LEU 157 HB3 -0.08 0.00 -0.01 -0.04 1.64 1.51 3dcpA1 LEU 157 HG -0.07 0.03 0.01 -0.04 1.64 1.56 3dcpA1 LEU 157 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 3dcpA1 LEU 157 HD23 -0.09 -0.02 -0.17 -0.04 0.89 0.57 3dcpA1 ALA 158 H -0.23 0.51 -0.17 -0.55 8.40 7.96 3dcpA1 ALA 158 HA -0.18 0.03 0.50 -0.75 4.34 3.93 3dcpA1 ALA 158 HB3 -0.75 0.03 0.11 -0.04 1.41 0.76 3dcpA1 TYR 159 H -0.05 0.54 -0.20 -0.55 8.29 8.03 3dcpA1 TYR 159 HA -0.06 0.02 0.41 -0.75 4.56 4.18 3dcpA1 TYR 159 HB2 -0.06 -0.01 0.06 -0.04 3.06 3.01 3dcpA1 TYR 159 HB3 -0.14 0.17 0.23 -0.04 2.98 3.20 3dcpA1 TYR 159 HD2 -0.08 0.06 -0.06 -0.04 7.15 7.03 3dcpA1 TYR 159 HE2 -0.01 0.24 -0.09 -0.04 6.85 6.94 3dcpA1 LEU 160 H -0.11 0.63 -0.01 -0.55 8.37 8.34 3dcpA1 LEU 160 HA -0.46 0.04 0.45 -0.75 4.35 3.63 3dcpA1 LEU 160 HB2 -0.24 0.06 0.11 -0.04 1.64 1.53 3dcpA1 LEU 160 HB3 -0.34 -0.00 0.01 -0.04 1.64 1.26 3dcpA1 LEU 160 HG -0.16 0.15 0.10 -0.04 1.64 1.69 3dcpA1 LEU 160 HD13 -0.71 -0.04 -0.03 -0.04 0.93 0.11 3dcpA1 LEU 160 HD23 -0.51 -0.01 0.05 -0.04 0.89 0.37 3dcpA1 GLU 161 H -0.15 0.47 -0.32 -0.55 8.60 8.05 3dcpA1 GLU 161 HA -0.10 0.02 0.47 -0.75 4.29 3.93 3dcpA1 GLU 161 HB2 -0.07 0.04 0.14 -0.04 2.09 2.16 3dcpA1 GLU 161 HB3 -0.07 0.16 0.19 -0.04 1.99 2.23 3dcpA1 GLU 161 HG2 -0.01 -0.02 0.01 -0.04 2.34 2.28 3dcpA1 GLU 161 HG3 0.00 -0.02 -0.17 -0.04 2.34 2.12 3dcpA1 GLY 162 H -0.13 0.44 -0.26 -0.55 8.43 7.94 3dcpA1 GLY 162 HA2 0.05 -0.03 0.41 -0.51 4.01 3.92 3dcpA1 GLY 162 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 3dcpA1 VAL 163 H -0.33 0.40 -0.12 -0.55 8.24 7.63 3dcpA1 VAL 163 HA -0.21 0.02 0.41 -0.75 4.13 3.59 3dcpA1 VAL 163 HB -0.30 0.09 0.19 -0.04 2.12 2.06 3dcpA1 VAL 163 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.77 3dcpA1 VAL 163 HG23 -0.64 0.05 0.04 -0.04 0.95 0.36 3dcpA1 LYS 164 H -0.16 0.60 -0.16 -0.55 8.42 8.15 3dcpA1 LYS 164 HA -0.09 0.04 0.39 -0.75 4.32 3.90 3dcpA1 LYS 164 HB2 -0.10 0.03 0.14 -0.04 1.87 1.90 3dcpA1 LYS 164 HB3 -0.08 0.14 0.19 -0.04 1.79 2.00 3dcpA1 LYS 164 HG2 -0.05 -0.02 -0.15 -0.04 1.46 1.20 3dcpA1 LYS 164 HG3 -0.06 0.01 0.01 -0.04 1.46 1.38 3dcpA1 LYS 164 HD2 -0.06 -0.01 -0.02 -0.04 1.69 1.56 3dcpA1 LYS 164 HD3 -0.05 -0.02 -0.00 -0.04 1.68 1.56 3dcpA1 LYS 164 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 3dcpA1 LYS 164 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3dcpA1 GLN 165 H -0.09 0.51 -0.16 -0.55 8.47 8.19 3dcpA1 GLN 165 HA -0.06 0.00 0.40 -0.75 4.36 3.95 3dcpA1 GLN 165 HB2 0.06 0.14 0.15 -0.04 2.15 2.45 3dcpA1 GLN 165 HB3 0.13 -0.11 -0.03 -0.04 2.02 1.97 3dcpA1 GLN 165 HG2 0.04 -0.04 0.02 -0.04 2.40 2.37 3dcpA1 GLN 165 HG3 0.01 0.21 0.06 -0.04 2.39 2.63 3dcpA1 GLN 165 HE21 0.10 -0.05 -0.02 -0.04 6.97 6.96 3dcpA1 GLN 165 HE22 0.07 0.01 -0.02 -0.04 7.69 7.72 3dcpA1 SER 166 H -0.41 0.52 -0.21 -0.55 8.46 7.81 3dcpA1 SER 166 HA -1.53 -0.08 0.35 -0.75 4.49 2.47 3dcpA1 SER 166 HB2 -0.46 -0.06 -0.04 -0.04 3.95 3.35 3dcpA1 SER 166 HB3 -0.60 -0.04 0.05 -0.04 3.93 3.30 3dcpA1 ILE 167 H -0.17 0.36 -0.31 -0.55 8.25 7.59 3dcpA1 ILE 167 HA 0.11 0.10 0.44 -0.75 4.18 4.08 3dcpA1 ILE 167 HB -0.04 0.06 0.13 -0.04 1.89 2.00 3dcpA1 ILE 167 HG12 0.10 0.01 -0.04 -0.04 1.49 1.52 3dcpA1 ILE 167 HG13 -0.05 0.10 0.01 -0.04 1.21 1.23 3dcpA1 ILE 167 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 3dcpA1 ILE 167 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.73 3dcpA1 GLU 168 H -0.08 0.40 -0.06 -0.55 8.60 8.31 3dcpA1 GLU 168 HA -0.03 0.07 0.43 -0.75 4.29 4.00 3dcpA1 GLU 168 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.07 3dcpA1 GLU 168 HB3 -0.02 -0.10 0.04 -0.04 1.99 1.87 3dcpA1 GLU 168 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 3dcpA1 GLU 168 HG3 -0.05 0.27 0.08 -0.04 2.34 2.60 3dcpA1 ALA 169 H -0.09 0.31 -0.47 -0.55 8.40 7.62 3dcpA1 ALA 169 HA 0.05 -0.14 0.29 -0.75 4.34 3.79 3dcpA1 ALA 169 HB3 0.05 0.03 -0.02 -0.04 1.41 1.43 3dcpA1 ASP 170 H 0.06 0.05 0.12 -0.55 8.40 8.08 3dcpA1 ASP 170 HA 0.05 0.23 0.76 -0.75 4.63 4.92 3dcpA1 ASP 170 HB2 0.03 0.10 0.11 -0.04 2.71 2.90 3dcpA1 ASP 170 HB3 0.04 -0.07 0.22 -0.04 2.70 2.85 3dcpA1 LEU 171 H 0.06 0.41 0.01 -0.55 8.37 8.31 3dcpA1 LEU 171 HA 0.08 0.12 0.86 -0.75 4.35 4.66 3dcpA1 LEU 171 HB2 0.08 0.13 0.00 -0.04 1.64 1.81 3dcpA1 LEU 171 HB3 0.09 -0.04 0.06 -0.04 1.64 1.71 3dcpA1 LEU 171 HG 0.12 0.01 -0.45 -0.04 1.64 1.28 3dcpA1 LEU 171 HD13 0.18 0.02 -0.09 -0.04 0.93 1.00 3dcpA1 LEU 171 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 3dcpA1 GLY 172 H 0.04 0.05 -0.20 -0.55 8.43 7.77 3dcpA1 GLY 172 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 3dcpA1 GLY 172 HA3 0.06 0.14 0.54 -0.51 4.01 4.24 3dcpA1 LEU 173 H -0.05 0.12 0.13 -0.55 8.37 8.02 3dcpA1 LEU 173 HA -0.14 0.13 0.40 -0.75 4.35 3.99 3dcpA1 LEU 173 HB2 -0.21 -0.05 0.11 -0.04 1.64 1.45 3dcpA1 LEU 173 HB3 -0.52 -0.01 0.09 -0.04 1.64 1.15 3dcpA1 LEU 173 HG -0.79 0.08 -0.22 -0.04 1.64 0.67 3dcpA1 LEU 173 HD13 -0.19 0.01 0.06 -0.04 0.93 0.77 3dcpA1 LEU 173 HD23 -0.38 -0.01 -0.02 -0.04 0.89 0.44 3dcpA1 PHE 174 H 0.07 0.01 -0.28 -0.55 8.34 7.59 3dcpA1 PHE 174 HA 0.01 0.24 0.59 -0.75 4.62 4.71 3dcpA1 PHE 174 HB2 0.01 -0.03 -0.10 -0.04 3.15 2.99 3dcpA1 PHE 174 HB3 0.03 0.01 0.11 -0.04 3.06 3.17 3dcpA1 PHE 174 HD2 -0.01 0.02 -0.11 -0.04 7.28 7.15 3dcpA1 PHE 174 HE2 -0.03 0.02 -0.07 -0.04 7.38 7.26 3dcpA1 PHE 174 HZ -0.03 -0.03 -0.05 -0.04 7.32 7.18 3dcpA1 LYS 175 H 0.04 0.24 -0.63 -0.55 8.42 7.51 3dcpA1 LYS 175 HA 0.08 -0.01 0.33 -0.75 4.32 3.96 3dcpA1 LYS 175 HB2 0.05 -0.18 -0.12 -0.04 1.87 1.58 3dcpA1 LYS 175 HB3 0.02 0.07 -0.03 -0.04 1.79 1.81 3dcpA1 LYS 175 HG2 -0.09 0.39 -0.23 -0.04 1.46 1.49 3dcpA1 LYS 175 HG3 0.01 -0.12 -0.02 -0.04 1.46 1.28 3dcpA1 LYS 175 HD2 0.06 -0.40 -0.02 -0.04 1.69 1.28 3dcpA1 LYS 175 HD3 0.09 0.04 -0.00 -0.04 1.68 1.77 3dcpA1 LYS 175 HE2 -0.02 -0.14 -0.02 -0.04 2.99 2.77 3dcpA1 LYS 175 HE3 0.04 0.02 -0.03 -0.04 2.99 2.98 3dcpA1 PRO 176 HA -0.04 0.03 0.30 -0.51 4.44 4.22 3dcpA1 PRO 176 HB2 -0.10 0.02 -0.19 -0.04 2.28 1.97 3dcpA1 PRO 176 HB3 -0.06 -0.05 -0.48 -0.04 2.02 1.39 3dcpA1 PRO 176 HG2 0.03 0.03 -0.15 -0.04 2.03 1.90 3dcpA1 PRO 176 HG3 0.06 0.06 0.00 -0.04 2.03 2.11 3dcpA1 PRO 176 HD2 0.01 0.05 0.10 -0.04 3.68 3.80 3dcpA1 PRO 176 HD3 0.08 0.16 0.18 -0.04 3.65 4.03 3dcpA1 ARG 177 H -0.14 0.08 0.12 -0.55 8.46 7.97 3dcpA1 ARG 177 HA -0.80 0.28 0.89 -0.75 4.34 3.96 3dcpA1 ARG 177 HB2 -0.08 -0.07 0.07 -0.04 1.90 1.78 3dcpA1 ARG 177 HB3 -0.05 0.03 0.19 -0.04 1.80 1.92 3dcpA1 ARG 177 HG2 -0.03 0.06 -0.03 -0.04 1.67 1.63 3dcpA1 ARG 177 HG3 -0.09 0.13 -0.23 -0.04 1.67 1.44 3dcpA1 ARG 177 HD2 0.00 -0.08 -0.01 -0.04 3.22 3.10 3dcpA1 ARG 177 HD3 0.10 0.09 0.02 -0.04 3.22 3.38 3dcpA1 ARG 178 H -0.17 0.11 -0.05 -0.55 8.46 7.80 3dcpA1 ARG 178 HA -0.09 0.43 0.79 -0.75 4.34 4.71 3dcpA1 ARG 178 HB2 -0.06 0.00 -0.08 -0.04 1.90 1.72 3dcpA1 ARG 178 HB3 -0.09 0.14 0.20 -0.04 1.80 2.01 3dcpA1 ARG 178 HG2 -0.04 -0.09 -0.13 -0.04 1.67 1.37 3dcpA1 ARG 178 HG3 -0.01 0.03 -0.42 -0.04 1.67 1.22 3dcpA1 ARG 178 HD2 0.05 -0.02 -0.25 -0.04 3.22 2.96 3dcpA1 ARG 178 HD3 0.01 0.04 -0.17 -0.04 3.22 3.05 3dcpA1 GLY 180 HA2 -0.13 -0.16 0.16 -0.51 4.01 3.37 3dcpA1 GLY 180 HA3 -0.40 -0.04 0.12 -0.51 4.01 3.18 3dcpA1 HIS 181 H -0.01 0.09 0.09 -0.55 8.41 8.04 3dcpA1 HIS 181 HA 0.13 0.14 0.37 -0.75 4.63 4.52 3dcpA1 HIS 181 HB2 -0.48 -0.12 0.10 -0.04 3.26 2.72 3dcpA1 HIS 181 HB3 0.00 -0.00 0.11 -0.04 3.20 3.27 3dcpA1 HIS 181 HD2 0.09 -0.01 -0.07 -0.04 6.97 6.94 3dcpA1 HIS 181 HE1 -0.17 0.06 -0.14 -0.04 7.75 7.46 3dcpA1 ILE 182 H 0.20 0.18 -0.08 -0.55 8.25 8.00 3dcpA1 ILE 182 HA 0.25 0.23 0.41 -0.75 4.18 4.32 3dcpA1 ILE 182 HB 0.20 -0.03 0.20 -0.04 1.89 2.22 3dcpA1 ILE 182 HG12 0.22 0.02 -0.03 -0.04 1.49 1.66 3dcpA1 ILE 182 HG13 0.32 -0.10 -0.17 -0.04 1.21 1.22 3dcpA1 ILE 182 HG23 0.08 0.03 -0.01 -0.04 0.93 0.98 3dcpA1 ILE 182 HD13 0.24 0.02 -0.05 -0.04 0.88 1.04 3dcpA1 SER 183 H 0.23 0.16 -0.62 -0.55 8.46 7.69 3dcpA1 SER 183 HA 0.36 0.20 0.77 -0.75 4.49 5.07 3dcpA1 SER 183 HB2 0.34 -0.03 0.16 -0.04 3.95 4.38 3dcpA1 SER 183 HB3 0.36 0.08 -0.07 -0.04 3.93 4.26 3dcpA1 LEU 184 H 0.01 0.45 0.04 -0.55 8.37 8.32 3dcpA1 LEU 184 HA -0.70 0.03 0.38 -0.75 4.35 3.30 3dcpA1 LEU 184 HB2 -0.37 0.26 0.18 -0.04 1.64 1.67 3dcpA1 LEU 184 HB3 -0.33 0.04 0.03 -0.04 1.64 1.33 3dcpA1 LEU 184 HG -0.45 -0.08 -0.05 -0.04 1.64 1.02 3dcpA1 LEU 184 HD13 -0.91 -0.01 0.02 -0.04 0.93 -0.00 3dcpA1 LEU 184 HD23 -0.18 0.02 0.00 -0.04 0.89 0.69 3dcpA1 CYS 185 H -0.96 0.11 -0.49 -0.55 8.50 6.62 3dcpA1 CYS 185 HA -0.53 0.11 0.35 -0.75 4.58 3.76 3dcpA1 CYS 185 HB2 -0.34 -0.01 0.01 -0.04 2.97 2.59 3dcpA1 CYS 185 HB3 -0.89 0.04 0.01 -0.04 2.97 2.10 3dcpA1 GLN 186 H -0.04 0.47 -0.56 -0.55 8.47 7.79 3dcpA1 GLN 186 HA 0.36 0.14 0.72 -0.75 4.36 4.83 3dcpA1 GLN 186 HB2 0.23 0.14 -0.03 -0.04 2.15 2.44 3dcpA1 GLN 186 HB3 0.22 -0.07 0.05 -0.04 2.02 2.17 3dcpA1 GLN 186 HG2 0.23 0.02 -0.07 -0.04 2.40 2.54 3dcpA1 GLN 186 HG3 0.42 -0.02 -0.04 -0.04 2.39 2.70 3dcpA1 GLN 186 HE21 0.66 0.00 -0.17 -0.04 6.97 7.42 3dcpA1 GLN 186 HE22 0.38 -0.05 -0.16 -0.04 7.69 7.82 3dcpA1 LYS 187 H -0.18 0.53 -0.22 -0.55 8.42 7.99 3dcpA1 LYS 187 HA -0.05 0.01 0.26 -0.75 4.32 3.79 3dcpA1 LYS 187 HB2 -0.33 0.03 0.11 -0.04 1.87 1.63 3dcpA1 LYS 187 HB3 -0.81 0.08 0.03 -0.04 1.79 1.05 3dcpA1 LYS 187 HG2 -1.40 -0.07 -0.26 -0.04 1.46 -0.30 3dcpA1 LYS 187 HG3 -0.32 -0.06 0.03 -0.04 1.46 1.07 3dcpA1 LYS 187 HD2 -0.35 -0.01 -0.01 -0.04 1.69 1.28 3dcpA1 LYS 187 HD3 -0.67 0.00 -0.02 -0.04 1.68 0.95 3dcpA1 LYS 187 HE2 -0.25 -0.07 -0.07 -0.04 2.99 2.56 3dcpA1 LYS 187 HE3 -0.18 -0.06 -0.03 -0.04 2.99 2.69 3dcpA1 PHE 188 H 0.01 0.16 -0.48 -0.55 8.34 7.48 3dcpA1 PHE 188 HA 0.11 0.17 0.76 -0.75 4.62 4.90 3dcpA1 PHE 188 HB2 0.43 0.07 -0.02 -0.04 3.15 3.59 3dcpA1 PHE 188 HB3 0.20 -0.09 0.15 -0.04 3.06 3.27 3dcpA1 PHE 188 HD2 -0.11 0.05 -0.10 -0.04 7.28 7.09 3dcpA1 PHE 188 HE2 -0.12 0.05 -0.20 -0.04 7.38 7.07 3dcpA1 PHE 188 HZ -0.14 0.31 -0.65 -0.04 7.32 6.79 3dcpA1 GLN 189 H 0.21 0.57 -0.28 -0.55 8.47 8.42 3dcpA1 GLN 189 HA 0.11 -0.07 0.31 -0.75 4.36 3.95 3dcpA1 GLN 189 HB2 0.09 0.16 0.26 -0.04 2.15 2.62 3dcpA1 GLN 189 HB3 0.04 0.31 -0.12 -0.04 2.02 2.21 3dcpA1 GLN 189 HG2 0.24 -0.14 -0.05 -0.04 2.40 2.41 3dcpA1 GLN 189 HG3 0.18 0.58 0.26 -0.04 2.39 3.37 3dcpA1 GLN 189 HE21 0.00 -0.15 -0.04 -0.04 6.97 6.75 3dcpA1 GLN 189 HE22 0.03 0.28 0.05 -0.04 7.69 8.01 3dcpA1 GLN 190 H 0.11 0.55 0.08 -0.55 8.47 8.67 3dcpA1 GLN 190 HA 0.02 0.03 0.53 -0.75 4.36 4.18 3dcpA1 GLN 190 HB2 0.07 -0.01 0.05 -0.04 2.15 2.21 3dcpA1 GLN 190 HB3 0.02 -0.04 0.11 -0.04 2.02 2.07 3dcpA1 GLN 190 HG2 0.04 0.19 0.06 -0.04 2.40 2.65 3dcpA1 GLN 190 HG3 0.02 0.03 -0.02 -0.04 2.39 2.38 3dcpA1 GLN 190 HE21 -0.02 -0.14 0.02 -0.04 6.97 6.79 3dcpA1 GLN 190 HE22 -0.01 0.24 0.06 -0.04 7.69 7.93 3dcpA1 PHE 191 H 0.26 0.39 -0.32 -0.55 8.34 8.12 3dcpA1 PHE 191 HA -0.13 0.07 0.50 -0.75 4.62 4.31 3dcpA1 PHE 191 HB2 -0.07 -0.08 0.12 -0.04 3.15 3.08 3dcpA1 PHE 191 HB3 -0.26 0.20 0.12 -0.04 3.06 3.08 3dcpA1 PHE 191 HD2 -0.97 0.04 -0.08 -0.04 7.28 6.23 3dcpA1 PHE 191 HE2 -0.22 0.00 -0.03 -0.04 7.38 7.09 3dcpA1 PHE 191 HZ -0.13 -0.00 -0.03 -0.04 7.32 7.12 3dcpA1 PHE 192 H 0.16 0.49 -0.22 -0.55 8.34 8.22 3dcpA1 PHE 192 HA -0.05 0.15 0.79 -0.75 4.62 4.76 3dcpA1 PHE 192 HB2 -0.40 0.12 0.10 -0.04 3.15 2.93 3dcpA1 PHE 192 HB3 -0.06 -0.10 0.15 -0.04 3.06 3.01 3dcpA1 PHE 192 HD2 0.28 0.12 -0.03 -0.04 7.28 7.61 3dcpA1 PHE 192 HE2 0.47 -0.04 -0.04 -0.04 7.38 7.73 3dcpA1 PHE 192 HZ 0.31 -0.03 -0.07 -0.04 7.32 7.49 3dcpA1 GLY 193 H -0.04 0.32 -0.35 -0.55 8.43 7.81 3dcpA1 GLY 193 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 3dcpA1 GLY 193 HA3 -0.03 0.03 0.44 -0.51 4.01 3.94 3dcpA1 GLU 194 H -0.07 0.42 -0.10 -0.55 8.60 8.30 3dcpA1 GLU 194 HA -0.06 0.17 0.86 -0.75 4.29 4.51 3dcpA1 GLU 194 HB2 -0.63 0.05 -0.00 -0.04 2.09 1.46 3dcpA1 GLU 194 HB3 -0.22 -0.04 0.00 -0.04 1.99 1.69 3dcpA1 GLU 194 HG2 -0.24 0.21 -0.39 -0.04 2.34 1.88 3dcpA1 GLU 194 HG3 -1.15 -0.11 -0.06 -0.04 2.34 0.98 3dcpA1 ASP 195 H 0.01 0.29 0.19 -0.55 8.40 8.34 3dcpA1 ASP 195 HA 0.02 0.18 0.46 -0.75 4.63 4.53 3dcpA1 ASP 195 HB2 -0.04 -0.05 0.14 -0.04 2.71 2.71 3dcpA1 ASP 195 HB3 -0.02 0.21 -0.08 -0.04 2.70 2.77 3dcpA1 THR 196 H -0.08 0.25 0.10 -0.55 8.28 8.00 3dcpA1 THR 196 HA -0.53 0.15 0.58 -0.75 4.39 3.84 3dcpA1 THR 196 HB -0.60 -0.01 0.18 -0.04 4.32 3.85 3dcpA1 THR 196 HG23 0.06 0.02 -0.00 -0.04 1.22 1.26 3dcpA1 SER 197 H -0.12 0.06 -0.46 -0.55 8.46 7.40 3dcpA1 SER 197 HA -0.15 0.14 0.49 -0.75 4.49 4.22 3dcpA1 SER 197 HB2 -0.06 0.05 0.09 -0.04 3.95 3.99 3dcpA1 SER 197 HB3 -0.07 -0.03 0.03 -0.04 3.93 3.82 3dcpA1 ASP 198 H -0.08 0.14 -0.37 -0.55 8.40 7.54 3dcpA1 ASP 198 HA 0.02 0.31 0.88 -0.75 4.63 5.08 3dcpA1 ASP 198 HB2 0.06 0.02 0.08 -0.04 2.71 2.82 3dcpA1 ASP 198 HB3 0.02 0.01 -0.22 -0.04 2.70 2.46 3dcpA1 PHE 199 H -0.01 0.20 -0.14 -0.55 8.34 7.83 3dcpA1 PHE 199 HA 0.12 -0.04 0.45 -0.75 4.62 4.39 3dcpA1 PHE 199 HB2 0.09 0.04 0.08 -0.04 3.15 3.32 3dcpA1 PHE 199 HB3 0.16 0.04 0.00 -0.04 3.06 3.23 3dcpA1 PHE 199 HD2 0.10 0.01 -0.03 -0.04 7.28 7.32 3dcpA1 PHE 199 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 3dcpA1 PHE 199 HZ 0.14 -0.01 0.00 -0.04 7.32 7.41 3dcpA1 SER 200 H 0.21 0.00 0.22 -0.55 8.46 8.35 3dcpA1 SER 200 HA 0.12 0.17 0.44 -0.75 4.49 4.46 3dcpA1 SER 200 HB2 0.07 -0.02 0.17 -0.04 3.95 4.14 3dcpA1 SER 200 HB3 0.10 0.09 0.18 -0.04 3.93 4.27 3dcpA1 GLU 201 H 0.07 0.13 0.16 -0.55 8.60 8.42 3dcpA1 GLU 201 HA 0.08 0.17 0.39 -0.75 4.29 4.18 3dcpA1 GLU 201 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 3dcpA1 GLU 201 HB3 0.05 -0.07 0.13 -0.04 1.99 2.05 3dcpA1 GLU 201 HG2 0.04 -0.01 -0.00 -0.04 2.34 2.33 3dcpA1 GLU 201 HG3 0.04 0.02 -0.22 -0.04 2.34 2.13 3dcpA1 GLU 202 H 0.05 -0.03 -0.16 -0.55 8.60 7.91 3dcpA1 GLU 202 HA 0.02 0.14 0.46 -0.75 4.29 4.16 3dcpA1 GLU 202 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 3dcpA1 GLU 202 HB3 0.01 -0.08 0.01 -0.04 1.99 1.89 3dcpA1 GLU 202 HG2 -0.02 0.01 -0.16 -0.04 2.34 2.13 3dcpA1 GLU 202 HG3 -0.00 0.04 0.01 -0.04 2.34 2.36 3dcpA1 VAL 203 H 0.04 -0.04 -0.30 -0.55 8.24 7.40 3dcpA1 VAL 203 HA -0.09 0.04 0.19 -0.75 4.13 3.52 3dcpA1 VAL 203 HB 0.06 0.11 0.07 -0.04 2.12 2.32 3dcpA1 VAL 203 HG13 -0.23 0.01 0.04 -0.04 0.97 0.75 3dcpA1 VAL 203 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 3dcpA1 GLU 205 HA 0.06 -0.08 0.35 -0.75 4.29 3.87 3dcpA1 GLU 205 HB2 0.04 0.05 0.16 -0.04 2.09 2.29 3dcpA1 GLU 205 HB3 0.02 0.07 0.11 -0.04 1.99 2.15 3dcpA1 GLU 205 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 3dcpA1 GLU 205 HG3 0.01 -0.02 -0.15 -0.04 2.34 2.14 3dcpA1 LYS 206 H -0.01 0.61 -0.86 -0.55 8.42 7.61 3dcpA1 LYS 206 HA -0.05 0.01 0.46 -0.75 4.32 3.99 3dcpA1 LYS 206 HB2 -0.18 0.13 0.15 -0.04 1.87 1.94 3dcpA1 LYS 206 HB3 -0.22 -0.06 -0.01 -0.04 1.79 1.47 3dcpA1 LYS 206 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 3dcpA1 LYS 206 HG3 -0.07 0.06 -0.04 -0.04 1.46 1.37 3dcpA1 LYS 206 HD2 -0.15 -0.05 0.01 -0.04 1.69 1.45 3dcpA1 LYS 206 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.43 3dcpA1 LYS 206 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 3dcpA1 LYS 206 HE3 -0.06 -0.03 -0.04 -0.04 2.99 2.81 3dcpA1 PHE 207 H 0.09 0.54 0.26 -0.55 8.34 8.67 3dcpA1 PHE 207 HA 0.01 0.06 0.47 -0.75 4.62 4.40 3dcpA1 PHE 207 HB2 0.04 0.08 -0.00 -0.04 3.15 3.22 3dcpA1 PHE 207 HB3 0.06 -0.00 -0.09 -0.04 3.06 2.99 3dcpA1 PHE 207 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 3dcpA1 PHE 207 HE2 -0.28 0.02 0.01 -0.04 7.38 7.08 3dcpA1 PHE 207 HZ 0.01 -0.06 0.05 -0.04 7.32 7.28 3dcpA1 ARG 208 H 0.15 0.17 -0.28 -0.55 8.46 7.94 3dcpA1 ARG 208 HA 0.10 0.04 0.37 -0.75 4.34 4.10 3dcpA1 ARG 208 HB2 0.07 0.14 0.15 -0.04 1.90 2.22 3dcpA1 ARG 208 HB3 0.05 0.00 0.00 -0.04 1.80 1.82 3dcpA1 ARG 208 HG2 0.08 -0.00 -0.01 -0.04 1.67 1.70 3dcpA1 ARG 208 HG3 0.11 -0.01 -0.00 -0.04 1.67 1.72 3dcpA1 ARG 208 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 3dcpA1 ARG 208 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.22 3dcpA1 VAL 209 H 0.04 0.62 -0.08 -0.55 8.24 8.26 3dcpA1 VAL 209 HA 0.01 0.01 0.40 -0.75 4.13 3.79 3dcpA1 VAL 209 HB -0.02 0.09 0.18 -0.04 2.12 2.33 3dcpA1 VAL 209 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 3dcpA1 VAL 209 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 3dcpA1 ILE 210 H 0.01 0.59 -0.18 -0.55 8.25 8.12 3dcpA1 ILE 210 HA -0.02 0.01 0.38 -0.75 4.18 3.80 3dcpA1 ILE 210 HB 0.05 0.07 0.23 -0.04 1.89 2.20 3dcpA1 ILE 210 HG12 -0.08 -0.05 0.02 -0.04 1.49 1.35 3dcpA1 ILE 210 HG13 -0.09 0.10 0.09 -0.04 1.21 1.27 3dcpA1 ILE 210 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 3dcpA1 ILE 210 HD13 -0.21 0.00 0.00 -0.04 0.88 0.64 3dcpA1 LEU 211 H 0.09 0.65 -0.08 -0.55 8.37 8.48 3dcpA1 LEU 211 HA 0.05 0.02 0.39 -0.75 4.35 4.05 3dcpA1 LEU 211 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 3dcpA1 LEU 211 HB3 0.05 0.01 -0.06 -0.04 1.64 1.60 3dcpA1 LEU 211 HG 0.17 0.18 0.04 -0.04 1.64 2.00 3dcpA1 LEU 211 HD13 0.10 -0.03 -0.13 -0.04 0.93 0.82 3dcpA1 LEU 211 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 3dcpA1 ALA 212 H 0.03 0.61 -0.08 -0.55 8.40 8.41 3dcpA1 ALA 212 HA 0.00 0.03 0.40 -0.75 4.34 4.01 3dcpA1 ALA 212 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 3dcpA1 LEU 213 H -0.01 0.41 -0.36 -0.55 8.37 7.86 3dcpA1 LEU 213 HA -0.06 -0.02 0.41 -0.75 4.35 3.93 3dcpA1 LEU 213 HB2 -0.03 0.06 0.12 -0.04 1.64 1.74 3dcpA1 LEU 213 HB3 -0.03 0.17 0.13 -0.04 1.64 1.86 3dcpA1 LEU 213 HG -0.09 0.05 -0.15 -0.04 1.64 1.41 3dcpA1 LEU 213 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.81 3dcpA1 LEU 213 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3dcpA1 VAL 214 H -0.02 0.45 -0.08 -0.55 8.24 8.04 3dcpA1 VAL 214 HA -0.04 0.03 0.37 -0.75 4.13 3.74 3dcpA1 VAL 214 HB 0.00 0.10 0.13 -0.04 2.12 2.32 3dcpA1 VAL 214 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 3dcpA1 VAL 214 HG23 0.05 0.04 -0.03 -0.04 0.95 0.97 3dcpA1 LYS 215 H -0.03 0.51 -0.21 -0.55 8.42 8.14 3dcpA1 LYS 215 HA -0.03 0.10 0.43 -0.75 4.32 4.07 3dcpA1 LYS 215 HB2 -0.01 0.00 0.11 -0.04 1.87 1.92 3dcpA1 LYS 215 HB3 -0.02 0.07 0.20 -0.04 1.79 2.00 3dcpA1 LYS 215 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.41 3dcpA1 LYS 215 HG3 -0.02 -0.07 -0.17 -0.04 1.46 1.16 3dcpA1 LYS 215 HD2 -0.02 -0.06 0.10 -0.04 1.69 1.67 3dcpA1 LYS 215 HD3 -0.01 0.18 -0.03 -0.04 1.68 1.78 3dcpA1 LYS 215 HE2 -0.00 0.00 0.03 -0.04 2.99 2.98 3dcpA1 LYS 215 HE3 -0.01 -0.13 0.00 -0.04 2.99 2.81 3dcpA1 LYS 216 H -0.06 0.54 0.01 -0.55 8.42 8.36 3dcpA1 LYS 216 HA -0.06 -0.03 0.40 -0.75 4.32 3.88 3dcpA1 LYS 216 HB2 -0.05 0.00 0.15 -0.04 1.87 1.93 3dcpA1 LYS 216 HB3 -0.09 0.09 0.14 -0.04 1.79 1.89 3dcpA1 LYS 216 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.28 3dcpA1 LYS 216 HG3 -0.05 -0.06 0.07 -0.04 1.46 1.38 3dcpA1 LYS 216 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 3dcpA1 LYS 216 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3dcpA1 LYS 216 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 3dcpA1 LYS 216 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.85 3dcpA1 ARG 217 H -0.21 0.51 -0.33 -0.55 8.46 7.88 3dcpA1 ARG 217 HA -0.28 -0.01 0.50 -0.75 4.34 3.80 3dcpA1 ARG 217 HB2 -0.65 0.09 0.13 -0.04 1.90 1.43 3dcpA1 ARG 217 HB3 -1.67 -0.02 0.04 -0.04 1.80 0.11 3dcpA1 ARG 217 HG2 -0.28 -0.09 -0.02 -0.04 1.67 1.23 3dcpA1 ARG 217 HG3 -0.46 -0.00 -0.06 -0.04 1.67 1.12 3dcpA1 ARG 217 HD2 -0.55 0.01 0.06 -0.04 3.22 2.70 3dcpA1 ARG 217 HD3 -0.23 -0.09 0.01 -0.04 3.22 2.86 3dcpA1 ASP 218 H -0.12 0.42 -0.43 -0.55 8.40 7.71 3dcpA1 ASP 218 HA -0.02 0.06 0.41 -0.75 4.63 4.32 3dcpA1 ASP 218 HB2 -0.04 -0.03 -0.15 -0.04 2.71 2.45 3dcpA1 ASP 218 HB3 -0.01 0.11 0.21 -0.04 2.70 2.97 3dcpA1 TYR 219 H -0.00 0.44 -0.01 -0.55 8.29 8.16 3dcpA1 TYR 219 HA -0.03 0.13 0.73 -0.75 4.56 4.63 3dcpA1 TYR 219 HB2 -0.04 -0.10 0.09 -0.04 3.06 2.97 3dcpA1 TYR 219 HB3 -0.04 0.04 0.21 -0.04 2.98 3.15 3dcpA1 TYR 219 HD2 -0.04 -0.02 -0.10 -0.04 7.15 6.95 3dcpA1 TYR 219 HE2 -0.04 0.02 0.05 -0.04 6.85 6.83 3dcpA1 GLU 220 H 0.03 0.63 0.42 -0.55 8.60 9.13 3dcpA1 GLU 220 HA -0.05 0.19 0.78 -0.75 4.29 4.46 3dcpA1 GLU 220 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 3dcpA1 GLU 220 HB3 0.00 0.06 -0.10 -0.04 1.99 1.91 3dcpA1 GLU 220 HG2 -0.02 0.13 -0.12 -0.04 2.34 2.29 3dcpA1 GLU 220 HG3 -0.02 -0.15 -0.22 -0.04 2.34 1.91 3dcpA1 LEU 221 H -0.17 0.75 0.30 -0.55 8.37 8.70 3dcpA1 LEU 221 HA -0.00 0.18 1.14 -0.75 4.35 4.91 3dcpA1 LEU 221 HB2 -0.55 0.02 -0.04 -0.04 1.64 1.04 3dcpA1 LEU 221 HB3 0.12 -0.05 -0.07 -0.04 1.64 1.59 3dcpA1 LEU 221 HG -0.16 0.05 -0.37 -0.04 1.64 1.11 3dcpA1 LEU 221 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3dcpA1 LEU 221 HD23 0.03 0.03 -0.08 -0.04 0.89 0.83 3dcpA1 ASP 222 H 0.09 0.19 0.13 -0.55 8.40 8.26 3dcpA1 ASP 222 HA 0.17 0.20 0.60 -0.75 4.63 4.84 3dcpA1 ASP 222 HB2 0.03 0.16 -0.02 -0.04 2.71 2.84 3dcpA1 ASP 222 HB3 0.06 -0.11 0.20 -0.04 2.70 2.82 3dcpA1 PHE 223 H 0.40 0.57 0.14 -0.55 8.34 8.90 3dcpA1 PHE 223 HA 0.22 0.22 0.73 -0.75 4.62 5.04 3dcpA1 PHE 223 HB2 0.31 0.04 -0.05 -0.04 3.15 3.41 3dcpA1 PHE 223 HB3 0.17 -0.10 0.01 -0.04 3.06 3.10 3dcpA1 PHE 223 HD2 -0.33 -0.05 -0.18 -0.04 7.28 6.68 3dcpA1 PHE 223 HE2 -0.07 -0.02 -0.18 -0.04 7.38 7.07 3dcpA1 PHE 223 HZ -0.04 -0.03 -0.15 -0.04 7.32 7.07 3dcpA1 ASN 224 H 0.08 0.70 0.19 -0.55 8.53 8.96 3dcpA1 ASN 224 HA 0.06 0.36 0.82 -0.75 4.76 5.25 3dcpA1 ASN 224 HB2 0.22 0.01 0.06 -0.04 2.88 3.12 3dcpA1 ASN 224 HB3 0.40 -0.08 0.24 -0.04 2.79 3.31 3dcpA1 ASN 224 HD21 -0.12 0.04 -0.09 -0.04 7.03 6.83 3dcpA1 ASN 224 HD22 0.16 -0.01 -0.04 -0.04 7.74 7.81 3dcpA1 THR 225 H 0.06 0.64 0.33 -0.55 8.28 8.75 3dcpA1 THR 225 HA 0.09 0.08 0.64 -0.75 4.39 4.44 3dcpA1 THR 225 HB 0.36 -0.10 0.05 -0.04 4.32 4.59 3dcpA1 THR 225 HG23 0.51 0.04 -0.08 -0.04 1.22 1.64 3dcpA1 ALA 226 H 0.12 0.12 -0.22 -0.55 8.40 7.87 3dcpA1 ALA 226 HA 0.17 0.14 0.32 -0.75 4.34 4.21 3dcpA1 ALA 226 HB3 0.16 0.03 -0.02 -0.04 1.41 1.54 3dcpA1 GLY 227 H -0.17 0.12 -0.36 -0.55 8.43 7.48 3dcpA1 GLY 227 HA2 -0.14 -0.02 0.34 -0.51 4.01 3.68 3dcpA1 GLY 227 HA3 -0.72 0.36 0.32 -0.51 4.01 3.46 3dcpA1 LEU 228 H -0.03 0.42 -0.47 -0.55 8.37 7.75 3dcpA1 LEU 228 HA -0.22 -0.01 0.20 -0.75 4.35 3.57 3dcpA1 LEU 228 HB2 -0.16 0.15 -0.03 -0.04 1.64 1.56 3dcpA1 LEU 228 HB3 -0.48 -0.02 0.00 -0.04 1.64 1.09 3dcpA1 LEU 228 HG -0.03 -0.03 -0.15 -0.04 1.64 1.39 3dcpA1 LEU 228 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.99 3dcpA1 LEU 228 HD23 -0.11 -0.02 -0.23 -0.04 0.89 0.48 3dcpA1 PHE 229 H 0.17 0.47 -0.42 -0.55 8.34 8.01 3dcpA1 PHE 229 HA -0.00 0.20 0.88 -0.75 4.62 4.95 3dcpA1 PHE 229 HB2 0.02 0.07 0.05 -0.04 3.15 3.25 3dcpA1 PHE 229 HB3 0.02 -0.04 0.14 -0.04 3.06 3.13 3dcpA1 PHE 229 HD2 0.03 0.09 -0.06 -0.04 7.28 7.30 3dcpA1 PHE 229 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 3dcpA1 PHE 229 HZ 0.08 -0.16 -0.00 -0.04 7.32 7.19 3dcpA1 LYS 230 H -0.00 0.26 -0.14 -0.55 8.42 7.99 3dcpA1 LYS 230 HA 0.04 0.21 0.85 -0.75 4.32 4.66 3dcpA1 LYS 230 HB2 -0.03 -0.13 0.09 -0.04 1.87 1.76 3dcpA1 LYS 230 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 3dcpA1 LYS 230 HG2 -0.01 0.01 0.19 -0.04 1.46 1.61 3dcpA1 LYS 230 HG3 0.01 -0.06 0.02 -0.04 1.46 1.38 3dcpA1 LYS 230 HD2 0.09 0.38 -0.20 -0.04 1.69 1.91 3dcpA1 LYS 230 HD3 0.08 -0.11 -0.25 -0.04 1.68 1.35 3dcpA1 LYS 230 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3dcpA1 LYS 230 HE3 0.02 0.08 -0.07 -0.04 2.99 2.99 3dcpA1 PRO 231 HA 0.02 0.12 0.35 -0.51 4.44 4.42 3dcpA1 PRO 231 HB2 0.05 0.01 0.00 -0.04 2.28 2.29 3dcpA1 PRO 231 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 3dcpA1 PRO 231 HG2 0.08 -0.10 0.12 -0.04 2.03 2.10 3dcpA1 PRO 231 HG3 0.04 0.06 0.10 -0.04 2.03 2.19 3dcpA1 PRO 231 HD2 0.03 0.10 0.28 -0.04 3.68 4.05 3dcpA1 PRO 231 HD3 0.04 0.22 0.20 -0.04 3.65 4.06 3dcpA1 LEU 232 H 0.10 0.10 -0.11 -0.55 8.37 7.92 3dcpA1 LEU 232 HA 0.09 0.24 0.81 -0.75 4.35 4.74 3dcpA1 LEU 232 HB2 0.37 0.04 0.13 -0.04 1.64 2.14 3dcpA1 LEU 232 HB3 0.25 -0.16 0.12 -0.04 1.64 1.81 3dcpA1 LEU 232 HG 0.12 -0.04 -0.15 -0.04 1.64 1.52 3dcpA1 LEU 232 HD13 0.08 -0.01 0.04 -0.04 0.93 0.99 3dcpA1 LEU 232 HD23 0.14 0.03 -0.09 -0.04 0.89 0.94 3dcpA1 CYS 233 H 0.00 0.28 -0.38 -0.55 8.50 7.85 3dcpA1 CYS 233 HA 0.01 0.11 0.83 -0.75 4.58 4.78 3dcpA1 CYS 233 HB2 -0.08 0.16 0.19 -0.04 2.97 3.20 3dcpA1 CYS 233 HB3 -0.08 0.06 0.36 -0.04 2.97 3.27 3dcpA1 GLY 234 H -0.10 0.53 0.28 -0.55 8.43 8.59 3dcpA1 GLY 234 HA2 -0.12 0.10 0.34 -0.51 4.01 3.81 3dcpA1 GLY 234 HA3 -0.07 0.11 0.66 -0.51 4.01 4.20 3dcpA1 GLU 235 H -0.19 0.15 -0.18 -0.55 8.60 7.84 3dcpA1 GLU 235 HA -0.14 0.17 0.76 -0.75 4.29 4.33 3dcpA1 GLU 235 HB2 -0.10 -0.01 -0.20 -0.04 2.09 1.73 3dcpA1 GLU 235 HB3 -0.14 0.14 -0.17 -0.04 1.99 1.79 3dcpA1 GLU 235 HG2 -0.08 0.14 -0.12 -0.04 2.34 2.24 3dcpA1 GLU 235 HG3 -0.07 -0.13 -0.04 -0.04 2.34 2.06 3dcpA1 THR 236 H -0.16 0.10 0.04 -0.55 8.28 7.71 3dcpA1 THR 236 HA -0.30 0.05 0.59 -0.75 4.39 3.97 3dcpA1 THR 236 HB -0.50 0.10 -0.15 -0.04 4.32 3.73 3dcpA1 THR 236 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 3dcpA1 TYR 237 H -0.17 0.72 0.24 -0.55 8.29 8.53 3dcpA1 TYR 237 HA -0.02 0.08 0.73 -0.75 4.56 4.60 3dcpA1 TYR 237 HB2 0.07 -0.03 0.25 -0.04 3.06 3.31 3dcpA1 TYR 237 HB3 0.11 -0.20 -0.11 -0.04 2.98 2.74 3dcpA1 TYR 237 HD2 0.02 0.01 -0.17 -0.04 7.15 6.98 3dcpA1 TYR 237 HE2 -0.09 -0.03 -0.15 -0.04 6.85 6.54 3dcpA1 PRO 238 HA 0.12 0.04 0.32 -0.51 4.44 4.42 3dcpA1 PRO 238 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 3dcpA1 PRO 238 HB3 0.15 -0.02 -0.06 -0.04 2.02 2.06 3dcpA1 PRO 238 HG2 0.03 0.04 -0.21 -0.04 2.03 1.85 3dcpA1 PRO 238 HG3 0.24 0.09 -0.11 -0.04 2.03 2.20 3dcpA1 PRO 238 HD2 -0.04 0.11 0.26 -0.04 3.68 3.97 3dcpA1 PRO 238 HD3 0.23 0.09 0.06 -0.04 3.65 3.99 3dcpA1 PRO 239 HA -0.10 0.15 0.55 -0.51 4.44 4.53 3dcpA1 PRO 239 HB2 -0.10 -0.04 0.08 -0.04 2.28 2.18 3dcpA1 PRO 239 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 3dcpA1 PRO 239 HG2 -0.02 -0.11 0.03 -0.04 2.03 1.89 3dcpA1 PRO 239 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 3dcpA1 PRO 239 HD2 0.03 0.09 0.17 -0.04 3.68 3.93 3dcpA1 PRO 239 HD3 0.14 0.17 0.15 -0.04 3.65 4.06 3dcpA1 LYS 240 H -0.06 0.16 0.15 -0.55 8.42 8.11 3dcpA1 LYS 240 HA -0.01 0.16 0.32 -0.75 4.32 4.04 3dcpA1 LYS 240 HB2 -0.02 0.05 0.14 -0.04 1.87 2.01 3dcpA1 LYS 240 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 3dcpA1 LYS 240 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.32 3dcpA1 LYS 240 HG3 -0.01 -0.03 -0.30 -0.04 1.46 1.07 3dcpA1 LYS 240 HD2 -0.01 0.14 0.06 -0.04 1.69 1.84 3dcpA1 LYS 240 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.61 3dcpA1 LYS 240 HE2 -0.02 -0.10 -0.03 -0.04 2.99 2.80 3dcpA1 LYS 240 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3dcpA1 LYS 241 H -0.06 0.07 -0.17 -0.55 8.42 7.70 3dcpA1 LYS 241 HA -0.01 0.09 0.33 -0.75 4.32 3.98 3dcpA1 LYS 241 HB2 -0.06 0.01 0.08 -0.04 1.87 1.86 3dcpA1 LYS 241 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 3dcpA1 LYS 241 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 3dcpA1 LYS 241 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 3dcpA1 LYS 241 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 3dcpA1 LYS 241 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.61 3dcpA1 LYS 241 HE2 0.06 0.01 -0.06 -0.04 2.99 2.96 3dcpA1 LYS 241 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 3dcpA1 ILE 242 H -0.05 0.22 -0.30 -0.55 8.25 7.57 3dcpA1 ILE 242 HA -0.04 0.06 0.44 -0.75 4.18 3.89 3dcpA1 ILE 242 HB -0.06 0.09 -0.01 -0.04 1.89 1.86 3dcpA1 ILE 242 HG12 -0.18 -0.08 0.00 -0.04 1.49 1.18 3dcpA1 ILE 242 HG13 -0.71 -0.01 0.00 -0.04 1.21 0.45 3dcpA1 ILE 242 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 3dcpA1 ILE 242 HD13 -0.62 0.01 -0.09 -0.04 0.88 0.13 3dcpA1 VAL 243 H 0.02 0.41 -0.18 -0.55 8.24 7.94 3dcpA1 VAL 243 HA 0.30 0.01 0.29 -0.75 4.13 3.98 3dcpA1 VAL 243 HB 0.01 0.08 0.06 -0.04 2.12 2.23 3dcpA1 VAL 243 HG13 -0.14 0.01 -0.22 -0.04 0.97 0.59 3dcpA1 VAL 243 HG23 -0.12 0.00 -0.23 -0.04 0.95 0.57 3dcpA1 THR 244 H 0.04 0.60 -0.19 -0.55 8.28 8.18 3dcpA1 THR 244 HA 0.06 0.08 0.38 -0.75 4.39 4.16 3dcpA1 THR 244 HB 0.03 0.06 0.08 -0.04 4.32 4.45 3dcpA1 THR 244 HG23 0.03 -0.02 -0.11 -0.04 1.22 1.08 3dcpA1 LEU 245 H 0.06 0.37 -0.18 -0.55 8.37 8.07 3dcpA1 LEU 245 HA 0.06 0.01 0.42 -0.75 4.35 4.08 3dcpA1 LEU 245 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 3dcpA1 LEU 245 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 3dcpA1 LEU 245 HG 0.04 0.21 0.10 -0.04 1.64 1.95 3dcpA1 LEU 245 HD13 0.06 -0.04 -0.07 -0.04 0.93 0.83 3dcpA1 LEU 245 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.86 3dcpA1 ALA 246 H 0.15 0.63 -0.13 -0.55 8.40 8.51 3dcpA1 ALA 246 HA 0.07 0.01 0.34 -0.75 4.34 4.00 3dcpA1 ALA 246 HB3 0.18 0.01 0.02 -0.04 1.41 1.58 3dcpA1 SER 247 H 0.23 0.70 -0.04 -0.55 8.46 8.81 3dcpA1 SER 247 HA 0.14 0.08 0.42 -0.75 4.49 4.37 3dcpA1 SER 247 HB2 0.10 0.05 0.14 -0.04 3.95 4.20 3dcpA1 SER 247 HB3 0.09 -0.05 0.04 -0.04 3.93 3.97 3dcpA1 GLU 248 H 0.07 0.53 -0.25 -0.55 8.60 8.40 3dcpA1 GLU 248 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 3dcpA1 GLU 248 HB2 0.04 0.16 0.10 -0.04 2.09 2.35 3dcpA1 GLU 248 HB3 0.03 -0.10 0.10 -0.04 1.99 1.98 3dcpA1 GLU 248 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 3dcpA1 GLU 248 HG3 0.05 0.57 0.15 -0.04 2.34 3.07 3dcpA1 LEU 249 H 0.05 0.43 -0.64 -0.55 8.37 7.66 3dcpA1 LEU 249 HA 0.02 0.07 0.75 -0.75 4.35 4.44 3dcpA1 LEU 249 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 3dcpA1 LEU 249 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 3dcpA1 LEU 249 HG 0.03 0.07 -0.10 -0.04 1.64 1.61 3dcpA1 LEU 249 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 3dcpA1 LEU 249 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3dcpA1 GLN 250 H 0.04 0.60 -0.28 -0.55 8.47 8.28 3dcpA1 GLN 250 HA 0.03 0.04 0.32 -0.75 4.36 3.99 3dcpA1 GLN 250 HB2 0.01 0.16 -0.12 -0.04 2.15 2.16 3dcpA1 GLN 250 HB3 0.01 -0.06 0.24 -0.04 2.02 2.18 3dcpA1 GLN 250 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.28 3dcpA1 GLN 250 HG3 0.02 -0.02 0.04 -0.04 2.39 2.38 3dcpA1 GLN 250 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 3dcpA1 GLN 250 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 3dcpA1 ILE 251 H 0.00 0.34 -0.26 -0.55 8.25 7.79 3dcpA1 ILE 251 HA -0.04 0.24 0.63 -0.75 4.18 4.25 3dcpA1 ILE 251 HB -0.12 -0.14 -0.04 -0.04 1.89 1.55 3dcpA1 ILE 251 HG12 -0.03 0.09 -0.12 -0.04 1.49 1.39 3dcpA1 ILE 251 HG13 -0.02 0.06 -0.17 -0.04 1.21 1.05 3dcpA1 ILE 251 HG23 -0.20 0.04 -0.21 -0.04 0.93 0.52 3dcpA1 ILE 251 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.78 3dcpA1 PRO 252 HA 0.05 0.01 0.50 -0.51 4.44 4.50 3dcpA1 PRO 252 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 3dcpA1 PRO 252 HB3 0.05 -0.00 0.04 -0.04 2.02 2.07 3dcpA1 PRO 252 HG2 0.02 0.05 0.05 -0.04 2.03 2.10 3dcpA1 PRO 252 HG3 0.02 0.04 0.02 -0.04 2.03 2.06 3dcpA1 PRO 252 HD2 -0.02 0.25 0.27 -0.04 3.68 4.14 3dcpA1 PRO 252 HD3 -0.01 0.39 0.40 -0.04 3.65 4.38 3dcpA1 PHE 253 H 0.25 0.19 0.20 -0.55 8.34 8.43 3dcpA1 PHE 253 HA 0.17 0.26 0.93 -0.75 4.62 5.23 3dcpA1 PHE 253 HB2 0.19 0.01 0.09 -0.04 3.15 3.40 3dcpA1 PHE 253 HB3 0.36 -0.08 -0.09 -0.04 3.06 3.21 3dcpA1 PHE 253 HD2 0.23 0.02 -0.14 -0.04 7.28 7.36 3dcpA1 PHE 253 HE2 0.14 0.01 -0.08 -0.04 7.38 7.41 3dcpA1 PHE 253 HZ 0.12 -0.07 -0.14 -0.04 7.32 7.19 3dcpA1 VAL 254 H 0.32 0.55 0.27 -0.55 8.24 8.83 3dcpA1 VAL 254 HA 0.20 0.19 0.92 -0.75 4.13 4.68 3dcpA1 VAL 254 HB 0.10 -0.04 0.04 -0.04 2.12 2.18 3dcpA1 VAL 254 HG13 0.09 0.02 -0.13 -0.04 0.97 0.91 3dcpA1 VAL 254 HG23 0.09 0.03 -0.22 -0.04 0.95 0.80 3dcpA1 TYR 255 H -0.06 0.21 0.11 -0.55 8.29 8.00 3dcpA1 TYR 255 HA -0.31 0.12 0.52 -0.75 4.56 4.15 3dcpA1 TYR 255 HB2 -1.81 0.01 0.16 -0.04 3.06 1.37 3dcpA1 TYR 255 HB3 -0.20 0.28 0.29 -0.04 2.98 3.31 3dcpA1 TYR 255 HD2 0.01 0.11 0.04 -0.04 7.15 7.27 3dcpA1 TYR 255 HE2 0.16 0.01 -0.18 -0.04 6.85 6.80 3dcpA1 GLY 256 H -0.30 0.70 0.31 -0.55 8.43 8.59 3dcpA1 GLY 256 HA2 -0.30 -0.05 0.88 -0.51 4.01 4.03 3dcpA1 GLY 256 HA3 -0.08 0.05 0.23 -0.51 4.01 3.69 3dcpA1 SER 257 H -0.45 0.16 0.16 -0.55 8.46 7.79 3dcpA1 SER 257 HA -0.20 0.13 0.61 -0.75 4.49 4.28 3dcpA1 SER 257 HB2 -0.01 0.13 0.07 -0.04 3.95 4.10 3dcpA1 SER 257 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 3dcpA1 ASP 258 H -0.23 0.28 0.04 -0.55 8.40 7.94 3dcpA1 ASP 258 HA -0.31 0.08 0.12 -0.75 4.63 3.77 3dcpA1 ASP 258 HB2 -0.18 -0.12 -0.34 -0.04 2.71 2.02 3dcpA1 ASP 258 HB3 0.03 0.07 0.12 -0.04 2.70 2.88 3dcpA1 SER 259 H -0.09 0.08 -0.17 -0.55 8.46 7.73 3dcpA1 SER 259 HA 0.07 0.09 0.36 -0.75 4.49 4.25 3dcpA1 SER 259 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 3dcpA1 SER 259 HB3 0.01 0.04 -0.04 -0.04 3.93 3.89 3dcpA1 HIS 260 H 0.18 0.15 0.19 -0.55 8.41 8.38 3dcpA1 HIS 260 HA 0.06 0.18 0.76 -0.75 4.63 4.87 3dcpA1 HIS 260 HB2 -0.00 0.04 0.08 -0.04 3.26 3.33 3dcpA1 HIS 260 HB3 -0.05 -0.14 0.23 -0.04 3.20 3.21 3dcpA1 HIS 260 HD2 -0.24 -0.04 -0.08 -0.04 6.97 6.57 3dcpA1 HIS 260 HE1 0.03 -0.03 -0.09 -0.04 7.75 7.63 3dcpA1 GLY 261 H 0.06 0.21 0.02 -0.55 8.43 8.17 3dcpA1 GLY 261 HA2 0.04 0.12 0.35 -0.51 4.01 4.00 3dcpA1 GLY 261 HA3 0.04 0.07 0.32 -0.51 4.01 3.94 3dcpA1 VAL 262 H 0.02 0.18 0.10 -0.55 8.24 7.99 3dcpA1 VAL 262 HA 0.01 0.13 0.33 -0.75 4.13 3.85 3dcpA1 VAL 262 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 3dcpA1 VAL 262 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.89 3dcpA1 VAL 262 HG23 0.00 0.00 0.05 -0.04 0.95 0.97 3dcpA1 GLN 263 H 0.01 0.05 -0.15 -0.55 8.47 7.83 3dcpA1 GLN 263 HA -0.00 0.17 0.36 -0.75 4.36 4.14 3dcpA1 GLN 263 HB2 0.00 -0.04 0.00 -0.04 2.15 2.07 3dcpA1 GLN 263 HB3 -0.01 0.07 0.04 -0.04 2.02 2.09 3dcpA1 GLN 263 HG2 0.01 -0.08 0.03 -0.04 2.40 2.31 3dcpA1 GLN 263 HG3 0.01 0.04 0.01 -0.04 2.39 2.42 3dcpA1 GLN 263 HE21 0.01 0.06 -0.07 -0.04 6.97 6.93 3dcpA1 GLN 263 HE22 0.01 -0.08 -0.07 -0.04 7.69 7.51 3dcpA1 ASP 264 H -0.01 0.16 -0.52 -0.55 8.40 7.49 3dcpA1 ASP 264 HA -0.13 0.16 0.55 -0.75 4.63 4.45 3dcpA1 ASP 264 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 3dcpA1 ASP 264 HB3 -0.04 0.08 0.00 -0.04 2.70 2.71 3dcpA1 ILE 265 H -0.00 0.28 -0.21 -0.55 8.25 7.77 3dcpA1 ILE 265 HA -0.00 -0.11 0.33 -0.75 4.18 3.65 3dcpA1 ILE 265 HB 0.02 0.15 0.05 -0.04 1.89 2.07 3dcpA1 ILE 265 HG12 0.01 0.03 0.10 -0.04 1.49 1.59 3dcpA1 ILE 265 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.08 3dcpA1 ILE 265 HG23 0.01 -0.02 -0.27 -0.04 0.93 0.61 3dcpA1 ILE 265 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.81 3dcpA1 GLY 266 H 0.09 0.05 0.15 -0.55 8.43 8.17 3dcpA1 GLY 266 HA2 0.47 0.00 0.31 -0.51 4.01 4.28 3dcpA1 GLY 266 HA3 0.26 0.15 0.41 -0.51 4.01 4.32 3dcpA1 ARG 267 H 0.07 0.51 -0.30 -0.55 8.46 8.18 3dcpA1 ARG 267 HA 0.08 -0.01 0.35 -0.75 4.34 4.00 3dcpA1 ARG 267 HB2 -1.06 -0.05 0.00 -0.04 1.90 0.75 3dcpA1 ARG 267 HB3 -0.40 0.13 0.07 -0.04 1.80 1.57 3dcpA1 ARG 267 HG2 -0.07 0.13 0.14 -0.04 1.67 1.83 3dcpA1 ARG 267 HG3 -0.03 -0.12 -0.09 -0.04 1.67 1.39 3dcpA1 ARG 267 HD2 -0.90 -0.02 -0.06 -0.04 3.22 2.20 3dcpA1 ARG 267 HD3 -0.42 -0.03 0.06 -0.04 3.22 2.79 3dcpA1 GLY 268 H 0.36 0.15 0.19 -0.55 8.43 8.58 3dcpA1 GLY 268 HA2 0.31 -0.03 0.36 -0.51 4.01 4.14 3dcpA1 GLY 268 HA3 0.44 0.10 0.37 -0.51 4.01 4.41 3dcpA1 TYR 269 H 0.31 0.46 -0.24 -0.55 8.29 8.26 3dcpA1 TYR 269 HA -0.14 0.07 0.36 -0.75 4.56 4.10 3dcpA1 TYR 269 HB2 -0.16 0.12 0.05 -0.04 3.06 3.03 3dcpA1 TYR 269 HB3 -0.07 -0.00 0.09 -0.04 2.98 2.95 3dcpA1 TYR 269 HD2 -1.09 -0.03 -0.10 -0.04 7.15 5.89 3dcpA1 TYR 269 HE2 -0.21 0.06 0.02 -0.04 6.85 6.67 3dcpA1 SER 270 H 0.14 0.11 -0.10 -0.55 8.46 8.07 3dcpA1 SER 270 HA -0.03 0.12 0.40 -0.75 4.49 4.23 3dcpA1 SER 270 HB2 0.06 0.07 0.08 -0.04 3.95 4.12 3dcpA1 SER 270 HB3 0.06 -0.06 0.06 -0.04 3.93 3.94 3dcpA1 THR 271 H 0.08 0.04 -0.34 -0.55 8.28 7.52 3dcpA1 THR 271 HA 0.01 0.04 0.35 -0.75 4.39 4.04 3dcpA1 THR 271 HB 0.18 0.20 0.12 -0.04 4.32 4.78 3dcpA1 THR 271 HG23 0.12 0.00 -0.10 -0.04 1.22 1.19 3dcpA1 TYR 272 H 0.11 0.46 -0.19 -0.55 8.29 8.12 3dcpA1 TYR 272 HA -0.72 -0.01 0.33 -0.75 4.56 3.40 3dcpA1 TYR 272 HB2 -0.02 -0.05 0.07 -0.04 3.06 3.02 3dcpA1 TYR 272 HB3 -0.44 0.19 0.24 -0.04 2.98 2.93 3dcpA1 TYR 272 HD2 -1.55 0.02 -0.01 -0.04 7.15 5.57 3dcpA1 TYR 272 HE2 -0.18 0.01 -0.08 -0.04 6.85 6.56 3dcpA1 CYS 273 H -0.43 0.51 -0.07 -0.55 8.50 7.96 3dcpA1 CYS 273 HA -0.78 0.03 0.35 -0.75 4.58 3.43 3dcpA1 CYS 273 HB2 -0.23 0.05 0.17 -0.04 2.97 2.92 3dcpA1 CYS 273 HB3 -0.24 -0.02 0.01 -0.04 2.97 2.68 3dcpA1 GLN 274 H -0.19 0.59 -0.07 -0.55 8.47 8.25 3dcpA1 GLN 274 HA -0.13 0.03 0.44 -0.75 4.36 3.95 3dcpA1 GLN 274 HB2 -0.07 0.02 0.11 -0.04 2.15 2.17 3dcpA1 GLN 274 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 3dcpA1 GLN 274 HG2 -0.08 0.19 0.06 -0.04 2.40 2.54 3dcpA1 GLN 274 HG3 -0.04 -0.08 -0.02 -0.04 2.39 2.20 3dcpA1 GLN 274 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.84 3dcpA1 GLN 274 HE22 -0.05 -0.02 -0.02 -0.04 7.69 7.56 3dcpA1 LYS 275 H -0.16 0.70 -0.10 -0.55 8.42 8.30 3dcpA1 LYS 275 HA -0.05 -0.02 0.36 -0.75 4.32 3.86 3dcpA1 LYS 275 HB2 0.08 0.11 0.11 -0.04 1.87 2.12 3dcpA1 LYS 275 HB3 -0.02 0.08 0.01 -0.04 1.79 1.81 3dcpA1 LYS 275 HG2 0.24 -0.01 -0.09 -0.04 1.46 1.55 3dcpA1 LYS 275 HG3 0.04 0.00 0.09 -0.04 1.46 1.54 3dcpA1 LYS 275 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 3dcpA1 LYS 275 HD3 0.11 0.06 -0.01 -0.04 1.68 1.79 3dcpA1 LYS 275 HE2 0.07 0.12 -0.08 -0.04 2.99 3.07 3dcpA1 LYS 275 HE3 -0.01 -0.19 0.00 -0.04 2.99 2.75 3dcpA1 LEU 276 H -0.36 0.39 -0.41 -0.55 8.37 7.44 3dcpA1 LEU 276 HA -0.16 0.00 0.42 -0.75 4.35 3.86 3dcpA1 LEU 276 HB2 -0.39 0.19 0.08 -0.04 1.64 1.48 3dcpA1 LEU 276 HB3 -0.19 -0.06 0.06 -0.04 1.64 1.41 3dcpA1 LEU 276 HG -0.82 0.11 -0.01 -0.04 1.64 0.88 3dcpA1 LEU 276 HD13 -0.50 -0.03 -0.03 -0.04 0.93 0.33 3dcpA1 LEU 276 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 3dcpA1 GLU 277 H -0.13 0.46 -0.55 -0.55 8.60 7.84 3dcpA1 GLU 277 HA -0.06 0.15 0.54 -0.75 4.29 4.17 3dcpA1 GLU 277 HB2 -0.07 0.19 0.14 -0.04 2.09 2.30 3dcpA1 GLU 277 HB3 -0.05 -0.09 0.07 -0.04 1.99 1.88 3dcpA1 GLU 277 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.17 3dcpA1 GLU 277 HG3 -0.12 0.14 -0.03 -0.04 2.34 2.29