============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 9 1.000 45.999 46.322 -22.767 -99.200 -91.000 PHE 17 1.000 48.215 46.852 -28.828 -99.200 -91.000 TYR 39 0.840 40.540 51.373 -16.705 -99.200 -91.000 TYR 42 0.840 43.154 56.743 -18.611 -99.200 -91.000 TYR 46 0.840 46.024 60.104 -22.157 -99.200 -91.000 HIS 50 0.900 57.828 52.519 -20.860 -99.200 -91.000 PHE 53 1.000 49.508 53.211 -29.582 -99.200 -91.000 HIS 63 0.900 34.999 43.699 -30.176 -99.200 -91.000 TRP 84 1.040 42.912 32.287 -27.255 -99.200 -91.000 TRP6 84 1.020 43.057 34.639 -26.969 -99.200 -91.000 PHE 99 1.000 44.765 31.751 -16.270 -99.200 -91.000 HIS 108 0.900 45.324 31.132 -22.972 -99.200 -91.000 PHE 129 1.000 62.926 27.026 -24.813 -99.200 -91.000 PHE 135 1.000 64.567 33.196 -27.724 -99.200 -91.000 TYR 138 0.840 60.396 26.014 -29.738 -99.200 -91.000 PHE 165 1.000 86.687 36.460 -19.655 -99.200 -91.000 HIS 176 0.900 62.799 44.548 -10.711 -99.200 -91.000 HIS 190 0.900 47.757 38.265 3.610 -99.200 -91.000 TRP 193 1.040 55.057 38.735 7.177 -99.200 -91.000 TRP6 193 1.020 55.629 38.411 9.454 -99.200 -91.000 PHE 230 1.000 69.692 45.127 -0.991 -99.200 -91.000 TYR 252 0.840 85.758 46.272 -15.804 -99.200 -91.000 TYR 273 0.840 81.281 47.934 -23.920 -99.200 -91.000 PHE 283 1.000 71.074 52.093 -19.732 -99.200 -91.000 PHE 292 1.000 80.355 45.130 -18.992 -99.200 -91.000 PHE 304 1.000 85.488 38.346 -5.439 -99.200 -91.000 TRP 310 1.040 72.670 50.539 -16.107 -99.200 -91.000 TRP6 310 1.020 71.549 51.536 -14.282 -99.200 -91.000 TYR 311 0.840 66.953 44.107 -15.117 -99.200 -91.000 TYR 317 0.840 59.665 39.105 -19.574 -99.200 -91.000 HIS 327 0.900 63.873 30.573 -31.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dc3A1 THR 0 HA -0.02 0.07 0.16 -0.75 4.39 3.85 1dc3A1 THR 0 HB -0.02 -0.04 -0.42 -0.04 4.32 3.80 1dc3A1 THR 0 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.16 1dc3A1 ILE 1 H -0.03 0.56 0.27 -0.55 8.25 8.50 1dc3A1 ILE 1 HA -0.03 0.10 0.71 -0.75 4.18 4.20 1dc3A1 ILE 1 HB -0.04 -0.07 0.14 -0.04 1.89 1.88 1dc3A1 ILE 1 HG12 -0.05 0.03 -0.04 -0.04 1.49 1.40 1dc3A1 ILE 1 HG13 -0.03 0.04 -0.01 -0.04 1.21 1.16 1dc3A1 ILE 1 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 1dc3A1 ILE 1 HD13 -0.03 0.00 0.04 -0.04 0.88 0.85 1dc3A1 LYS 2 H -0.02 0.19 0.28 -0.55 8.42 8.31 1dc3A1 LYS 2 HA -0.02 0.19 0.70 -0.75 4.32 4.43 1dc3A1 LYS 2 HB2 -0.01 0.04 0.41 -0.04 1.87 2.27 1dc3A1 LYS 2 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1dc3A1 LYS 2 HG2 0.01 0.07 0.11 -0.04 1.46 1.61 1dc3A1 LYS 2 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1dc3A1 LYS 2 HD2 -0.01 -0.11 -0.40 -0.04 1.69 1.14 1dc3A1 LYS 2 HD3 -0.01 0.08 0.10 -0.04 1.68 1.81 1dc3A1 LYS 2 HE2 -0.00 0.08 -0.01 -0.04 2.99 3.02 1dc3A1 LYS 2 HE3 0.00 -0.04 0.00 -0.04 2.99 2.91 1dc3A1 VAL 3 H -0.03 0.87 0.53 -0.55 8.24 9.07 1dc3A1 VAL 3 HA -0.14 0.31 1.17 -0.75 4.13 4.72 1dc3A1 VAL 3 HB -0.04 -0.08 -0.07 -0.04 2.12 1.89 1dc3A1 VAL 3 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.72 1dc3A1 VAL 3 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.72 1dc3A1 GLY 4 H -0.30 0.45 0.36 -0.55 8.43 8.39 1dc3A1 GLY 4 HA2 0.04 0.26 1.03 -0.51 4.01 4.83 1dc3A1 GLY 4 HA3 -0.38 0.01 0.28 -0.51 4.01 3.40 1dc3A1 ILE 5 H 0.14 0.58 0.36 -0.55 8.25 8.78 1dc3A1 ILE 5 HA 0.03 0.14 0.97 -0.75 4.18 4.57 1dc3A1 ILE 5 HB 0.22 -0.06 0.11 -0.04 1.89 2.12 1dc3A1 ILE 5 HG12 0.11 -0.00 -0.12 -0.04 1.49 1.44 1dc3A1 ILE 5 HG13 0.17 0.02 -0.00 -0.04 1.21 1.35 1dc3A1 ILE 5 HG23 0.19 0.03 -0.03 -0.04 0.93 1.09 1dc3A1 ILE 5 HD13 0.37 0.04 -0.04 -0.04 0.88 1.20 1dc3A1 ASN 6 H 0.11 0.56 0.28 -0.55 8.53 8.94 1dc3A1 ASN 6 HA 0.29 0.18 0.98 -0.75 4.76 5.46 1dc3A1 ASN 6 HB2 0.37 0.08 -0.07 -0.04 2.88 3.22 1dc3A1 ASN 6 HB3 0.29 -0.20 0.21 -0.04 2.79 3.04 1dc3A1 ASN 6 HD21 0.63 0.05 -0.09 -0.04 7.03 7.59 1dc3A1 ASN 6 HD22 0.68 -0.11 -0.03 -0.04 7.74 8.25 1dc3A1 GLY 7 H 0.19 0.76 0.16 -0.55 8.43 9.00 1dc3A1 GLY 7 HA2 0.14 -0.03 0.41 -0.51 4.01 4.02 1dc3A1 GLY 7 HA3 0.13 0.07 0.57 -0.51 4.01 4.27 1dc3A1 PHE 8 H 0.21 0.13 0.03 -0.55 8.34 8.16 1dc3A1 PHE 8 HA 0.03 0.18 0.70 -0.75 4.62 4.78 1dc3A1 PHE 8 HB2 -0.00 0.00 -0.11 -0.04 3.15 3.00 1dc3A1 PHE 8 HB3 -0.05 -0.01 0.06 -0.04 3.06 3.03 1dc3A1 PHE 8 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.04 1dc3A1 PHE 8 HE2 -0.17 0.11 -0.12 -0.04 7.38 7.17 1dc3A1 PHE 8 HZ -0.45 0.06 -0.12 -0.04 7.32 6.77 1dc3A1 GLY 9 H 0.05 0.12 -0.40 -0.55 8.43 7.66 1dc3A1 GLY 9 HA2 -0.03 0.20 0.48 -0.51 4.01 4.15 1dc3A1 GLY 9 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1dc3A1 ARG 10 H -0.01 0.14 0.15 -0.55 8.46 8.19 1dc3A1 ARG 10 HA -0.05 0.17 0.36 -0.75 4.34 4.06 1dc3A1 ARG 10 HB2 0.02 -0.07 0.17 -0.04 1.90 1.99 1dc3A1 ARG 10 HB3 0.04 0.04 0.03 -0.04 1.80 1.87 1dc3A1 ARG 10 HG2 0.01 -0.04 0.14 -0.04 1.67 1.74 1dc3A1 ARG 10 HG3 0.03 0.02 0.09 -0.04 1.67 1.77 1dc3A1 ARG 10 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 1dc3A1 ARG 10 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 1dc3A1 ILE 11 H 0.03 0.08 -0.06 -0.55 8.25 7.75 1dc3A1 ILE 11 HA 0.08 0.09 0.39 -0.75 4.18 3.99 1dc3A1 ILE 11 HB 0.08 0.00 0.11 -0.04 1.89 2.04 1dc3A1 ILE 11 HG12 0.11 0.03 0.08 -0.04 1.49 1.66 1dc3A1 ILE 11 HG13 0.05 -0.12 0.11 -0.04 1.21 1.21 1dc3A1 ILE 11 HG23 0.20 0.03 -0.09 -0.04 0.93 1.04 1dc3A1 ILE 11 HD13 0.05 0.02 0.08 -0.04 0.88 0.98 1dc3A1 GLY 12 H 0.02 0.00 -0.30 -0.55 8.43 7.60 1dc3A1 GLY 12 HA2 0.11 0.06 0.33 -0.51 4.01 4.00 1dc3A1 GLY 12 HA3 0.09 0.18 0.29 -0.51 4.01 4.05 1dc3A1 ARG 13 H -0.27 0.54 -0.35 -0.55 8.46 7.84 1dc3A1 ARG 13 HA -0.39 0.08 0.46 -0.75 4.34 3.73 1dc3A1 ARG 13 HB2 -0.27 0.00 -0.01 -0.04 1.90 1.58 1dc3A1 ARG 13 HB3 -0.44 0.05 -0.03 -0.04 1.80 1.34 1dc3A1 ARG 13 HG2 -2.27 -0.15 -0.12 -0.04 1.67 -0.91 1dc3A1 ARG 13 HG3 -0.57 0.36 -0.15 -0.04 1.67 1.27 1dc3A1 ARG 13 HD2 -0.60 0.01 -0.21 -0.04 3.22 2.38 1dc3A1 ARG 13 HD3 -0.57 -0.00 -0.03 -0.04 3.22 2.58 1dc3A1 ILE 14 H -0.03 0.49 -0.12 -0.55 8.25 8.04 1dc3A1 ILE 14 HA 0.02 0.11 0.59 -0.75 4.18 4.15 1dc3A1 ILE 14 HB 0.02 0.04 0.04 -0.04 1.89 1.95 1dc3A1 ILE 14 HG12 0.01 0.24 0.06 -0.04 1.49 1.76 1dc3A1 ILE 14 HG13 0.02 -0.15 -0.08 -0.04 1.21 0.96 1dc3A1 ILE 14 HG23 -0.09 -0.03 -0.16 -0.04 0.93 0.61 1dc3A1 ILE 14 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1dc3A1 VAL 15 H 0.06 0.61 -0.14 -0.55 8.24 8.22 1dc3A1 VAL 15 HA 0.03 0.07 0.39 -0.75 4.13 3.87 1dc3A1 VAL 15 HB 0.10 0.08 0.11 -0.04 2.12 2.37 1dc3A1 VAL 15 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.77 1dc3A1 VAL 15 HG23 0.06 0.03 0.02 -0.04 0.95 1.02 1dc3A1 PHE 16 H 0.23 0.33 -0.36 -0.55 8.34 7.98 1dc3A1 PHE 16 HA 0.08 0.02 0.30 -0.75 4.62 4.27 1dc3A1 PHE 16 HB2 0.23 0.03 0.09 -0.04 3.15 3.45 1dc3A1 PHE 16 HB3 0.12 0.15 0.12 -0.04 3.06 3.41 1dc3A1 PHE 16 HD2 0.12 0.01 -0.22 -0.04 7.28 7.14 1dc3A1 PHE 16 HE2 -0.02 0.02 -0.15 -0.04 7.38 7.19 1dc3A1 PHE 16 HZ 0.01 0.03 -0.11 -0.04 7.32 7.21 1dc3A1 ARG 17 H 0.23 0.40 -0.22 -0.55 8.46 8.32 1dc3A1 ARG 17 HA 0.33 0.06 0.36 -0.75 4.34 4.34 1dc3A1 ARG 17 HB2 0.09 -0.03 0.18 -0.04 1.90 2.11 1dc3A1 ARG 17 HB3 0.10 -0.02 -0.04 -0.04 1.80 1.80 1dc3A1 ARG 17 HG2 0.54 -0.02 0.00 -0.04 1.67 2.15 1dc3A1 ARG 17 HG3 0.24 0.16 0.04 -0.04 1.67 2.07 1dc3A1 ARG 17 HD2 0.09 -0.11 -0.06 -0.04 3.22 3.09 1dc3A1 ARG 17 HD3 0.16 -0.01 -0.05 -0.04 3.22 3.27 1dc3A1 ALA 18 H 0.02 0.53 -0.16 -0.55 8.40 8.24 1dc3A1 ALA 18 HA -0.03 0.04 0.45 -0.75 4.34 4.05 1dc3A1 ALA 18 HB3 -0.02 0.00 0.05 -0.04 1.41 1.40 1dc3A1 ALA 19 H -0.06 0.44 -0.38 -0.55 8.40 7.85 1dc3A1 ALA 19 HA -0.07 -0.06 0.35 -0.75 4.34 3.82 1dc3A1 ALA 19 HB3 -0.15 0.04 0.02 -0.04 1.41 1.29 1dc3A1 GLN 20 H -0.11 0.30 -0.60 -0.55 8.47 7.50 1dc3A1 GLN 20 HA -0.11 0.05 0.36 -0.75 4.36 3.91 1dc3A1 GLN 20 HB2 -0.03 0.16 0.14 -0.04 2.15 2.38 1dc3A1 GLN 20 HB3 -0.02 -0.06 0.03 -0.04 2.02 1.92 1dc3A1 GLN 20 HG2 -0.11 0.20 0.13 -0.04 2.40 2.58 1dc3A1 GLN 20 HG3 0.28 -0.09 0.01 -0.04 2.39 2.55 1dc3A1 GLN 20 HE21 -0.59 -0.06 -0.05 -0.04 6.97 6.23 1dc3A1 GLN 20 HE22 -0.96 0.23 -0.04 -0.04 7.69 6.89 1dc3A1 LYS 21 H -0.05 0.27 -0.20 -0.55 8.42 7.89 1dc3A1 LYS 21 HA -0.04 0.08 0.50 -0.75 4.32 4.11 1dc3A1 LYS 21 HB2 -0.03 0.09 0.10 -0.04 1.87 1.98 1dc3A1 LYS 21 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 1dc3A1 LYS 21 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.36 1dc3A1 LYS 21 HG3 -0.05 0.01 0.01 -0.04 1.46 1.39 1dc3A1 LYS 21 HD2 -0.05 0.06 0.06 -0.04 1.69 1.71 1dc3A1 LYS 21 HD3 -0.04 0.15 0.15 -0.04 1.68 1.90 1dc3A1 LYS 21 HE2 -0.03 -0.04 0.04 -0.04 2.99 2.91 1dc3A1 LYS 21 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.89 1dc3A1 ARG 22 H -0.05 0.30 -0.35 -0.55 8.46 7.81 1dc3A1 ARG 22 HA -0.02 -0.01 0.62 -0.75 4.34 4.17 1dc3A1 ARG 22 HB2 -0.04 0.10 0.10 -0.04 1.90 2.02 1dc3A1 ARG 22 HB3 -0.02 -0.14 0.06 -0.04 1.80 1.65 1dc3A1 ARG 22 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 1dc3A1 ARG 22 HG3 -0.04 0.14 0.09 -0.04 1.67 1.81 1dc3A1 ARG 22 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1dc3A1 ARG 22 HD3 -0.03 -0.02 -0.05 -0.04 3.22 3.07 1dc3A1 SER 23 H -0.02 0.08 0.23 -0.55 8.46 8.21 1dc3A1 SER 23 HA -0.02 0.28 0.68 -0.75 4.49 4.68 1dc3A1 SER 23 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1dc3A1 SER 23 HB3 -0.01 0.05 0.10 -0.04 3.93 4.02 1dc3A1 ASP 24 H -0.02 -0.01 -0.07 -0.55 8.40 7.76 1dc3A1 ASP 24 HA -0.01 0.21 0.65 -0.75 4.63 4.72 1dc3A1 ASP 24 HB2 -0.01 0.03 0.11 -0.04 2.71 2.80 1dc3A1 ASP 24 HB3 -0.01 -0.04 0.07 -0.04 2.70 2.68 1dc3A1 ILE 25 H -0.03 0.25 -0.40 -0.55 8.25 7.52 1dc3A1 ILE 25 HA -0.03 0.16 0.96 -0.75 4.18 4.52 1dc3A1 ILE 25 HB -0.04 -0.09 -0.06 -0.04 1.89 1.66 1dc3A1 ILE 25 HG12 -0.04 0.03 -0.03 -0.04 1.49 1.40 1dc3A1 ILE 25 HG13 -0.03 0.11 -0.18 -0.04 1.21 1.07 1dc3A1 ILE 25 HG23 -0.05 0.00 -0.28 -0.04 0.93 0.56 1dc3A1 ILE 25 HD13 -0.03 -0.05 -0.11 -0.04 0.88 0.65 1dc3A1 GLU 26 H -0.03 0.61 0.19 -0.55 8.60 8.82 1dc3A1 GLU 26 HA -0.05 0.19 0.80 -0.75 4.29 4.48 1dc3A1 GLU 26 HB2 -0.01 -0.01 -0.19 -0.04 2.09 1.84 1dc3A1 GLU 26 HB3 -0.00 -0.02 -0.14 -0.04 1.99 1.79 1dc3A1 GLU 26 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 1dc3A1 GLU 26 HG3 -0.02 0.08 -0.23 -0.04 2.34 2.13 1dc3A1 ILE 27 H -0.06 0.24 0.09 -0.55 8.25 7.97 1dc3A1 ILE 27 HA 0.02 0.13 0.82 -0.75 4.18 4.40 1dc3A1 ILE 27 HB 0.04 0.03 0.08 -0.04 1.89 2.00 1dc3A1 ILE 27 HG12 -0.12 -0.01 -0.12 -0.04 1.49 1.19 1dc3A1 ILE 27 HG13 -0.37 0.07 -0.04 -0.04 1.21 0.84 1dc3A1 ILE 27 HG23 0.29 -0.04 -0.11 -0.04 0.93 1.03 1dc3A1 ILE 27 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.69 1dc3A1 VAL 28 H 0.07 0.65 0.41 -0.55 8.24 8.82 1dc3A1 VAL 28 HA 0.07 0.29 1.05 -0.75 4.13 4.79 1dc3A1 VAL 28 HB 0.06 0.01 0.15 -0.04 2.12 2.29 1dc3A1 VAL 28 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 1dc3A1 VAL 28 HG23 0.10 0.06 -0.15 -0.04 0.95 0.92 1dc3A1 ALA 29 H 0.15 0.24 0.31 -0.55 8.40 8.55 1dc3A1 ALA 29 HA 0.12 0.08 0.76 -0.75 4.34 4.54 1dc3A1 ALA 29 HB3 0.30 0.03 -0.04 -0.04 1.41 1.67 1dc3A1 ILE 30 H 0.08 0.71 0.28 -0.55 8.25 8.77 1dc3A1 ILE 30 HA 0.16 0.17 1.05 -0.75 4.18 4.80 1dc3A1 ILE 30 HB -0.23 -0.03 0.00 -0.04 1.89 1.59 1dc3A1 ILE 30 HG12 0.08 0.03 -0.10 -0.04 1.49 1.45 1dc3A1 ILE 30 HG13 0.01 -0.07 -0.52 -0.04 1.21 0.59 1dc3A1 ILE 30 HG23 -0.38 -0.01 -0.21 -0.04 0.93 0.29 1dc3A1 ILE 30 HD13 -0.60 0.00 -0.15 -0.04 0.88 0.09 1dc3A1 ASN 31 H 0.20 0.74 0.35 -0.55 8.53 9.27 1dc3A1 ASN 31 HA 0.04 0.23 1.02 -0.75 4.76 5.30 1dc3A1 ASN 31 HB2 0.09 0.09 -0.13 -0.04 2.88 2.89 1dc3A1 ASN 31 HB3 0.28 -0.06 0.09 -0.04 2.79 3.06 1dc3A1 ASN 31 HD21 0.10 0.40 -0.09 -0.04 7.03 7.41 1dc3A1 ASN 31 HD22 0.20 -0.12 -0.20 -0.04 7.74 7.58 1dc3A1 ASP 32 H 0.03 0.56 0.23 -0.55 8.40 8.67 1dc3A1 ASP 32 HA 0.09 0.00 0.33 -0.75 4.63 4.30 1dc3A1 ASP 32 HB2 0.10 0.14 -0.21 -0.04 2.71 2.70 1dc3A1 ASP 32 HB3 0.05 0.08 -0.17 -0.04 2.70 2.61 1dc3A1 LEU 33 H 0.06 0.13 0.04 -0.55 8.37 8.06 1dc3A1 LEU 33 HA 0.04 0.14 0.56 -0.75 4.35 4.34 1dc3A1 LEU 33 HB2 0.06 -0.00 0.23 -0.04 1.64 1.88 1dc3A1 LEU 33 HB3 0.04 0.05 0.11 -0.04 1.64 1.80 1dc3A1 LEU 33 HG 0.06 -0.06 0.02 -0.04 1.64 1.63 1dc3A1 LEU 33 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1dc3A1 LEU 33 HD23 0.05 -0.01 -0.28 -0.04 0.89 0.61 1dc3A1 LEU 34 H 0.03 0.72 0.06 -0.55 8.37 8.63 1dc3A1 LEU 34 HA 0.12 0.06 0.58 -0.75 4.35 4.36 1dc3A1 LEU 34 HB2 -0.00 0.07 -0.13 -0.04 1.64 1.54 1dc3A1 LEU 34 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.58 1dc3A1 LEU 34 HG 0.06 -0.17 -0.81 -0.04 1.64 0.67 1dc3A1 LEU 34 HD13 0.03 -0.00 -0.16 -0.04 0.93 0.76 1dc3A1 LEU 34 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 1dc3A1 ASP 36 H 0.15 0.09 0.10 -0.55 8.40 8.19 1dc3A1 ASP 36 HA 0.01 0.17 0.38 -0.75 4.63 4.45 1dc3A1 ASP 36 HB2 0.12 -0.06 0.09 -0.04 2.71 2.82 1dc3A1 ASP 36 HB3 0.04 -0.15 0.15 -0.04 2.70 2.69 1dc3A1 ALA 37 H -0.02 0.16 0.18 -0.55 8.40 8.16 1dc3A1 ALA 37 HA -0.06 0.24 0.53 -0.75 4.34 4.29 1dc3A1 ALA 37 HB3 -0.06 0.08 -0.11 -0.04 1.41 1.27 1dc3A1 ASP 38 H 0.02 0.07 -0.03 -0.55 8.40 7.92 1dc3A1 ASP 38 HA 0.05 0.16 0.40 -0.75 4.63 4.49 1dc3A1 ASP 38 HB2 0.05 0.09 0.05 -0.04 2.71 2.86 1dc3A1 ASP 38 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1dc3A1 TYR 39 H 0.17 0.01 -0.54 -0.55 8.29 7.38 1dc3A1 TYR 39 HA 0.08 0.16 0.53 -0.75 4.56 4.58 1dc3A1 TYR 39 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 1dc3A1 TYR 39 HB3 0.04 0.06 -0.02 -0.04 2.98 3.02 1dc3A1 TYR 39 HD2 0.10 -0.05 0.08 -0.04 7.15 7.24 1dc3A1 TYR 39 HE2 0.16 0.03 -0.02 -0.04 6.85 6.99 1dc3A1 MET 40 H 0.05 0.30 -0.35 -0.55 8.47 7.92 1dc3A1 MET 40 HA 0.01 0.05 0.30 -0.75 4.52 4.13 1dc3A1 MET 40 HB2 -0.11 0.11 0.12 -0.04 2.15 2.23 1dc3A1 MET 40 HB3 -0.31 0.01 -0.13 -0.04 2.03 1.56 1dc3A1 MET 40 HG2 -0.20 -0.08 -0.07 -0.04 2.63 2.24 1dc3A1 MET 40 HG3 -0.11 0.25 -0.07 -0.04 2.56 2.59 1dc3A1 MET 40 HE3 -0.14 0.04 -0.13 -0.04 2.10 1.82 1dc3A1 ALA 41 H 0.02 0.40 -0.33 -0.55 8.40 7.95 1dc3A1 ALA 41 HA -0.07 0.07 0.27 -0.75 4.34 3.86 1dc3A1 ALA 41 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 1dc3A1 TYR 42 H 0.26 0.21 -0.58 -0.55 8.29 7.64 1dc3A1 TYR 42 HA 0.15 0.05 0.50 -0.75 4.56 4.50 1dc3A1 TYR 42 HB2 0.19 0.01 0.11 -0.04 3.06 3.32 1dc3A1 TYR 42 HB3 0.31 0.10 0.18 -0.04 2.98 3.53 1dc3A1 TYR 42 HD2 0.34 0.02 -0.06 -0.04 7.15 7.41 1dc3A1 TYR 42 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.81 1dc3A1 MET 43 H 0.14 0.49 -0.11 -0.55 8.47 8.44 1dc3A1 MET 43 HA -0.11 0.05 0.42 -0.75 4.52 4.13 1dc3A1 MET 43 HB2 0.03 0.09 0.11 -0.04 2.15 2.35 1dc3A1 MET 43 HB3 -0.10 -0.03 0.05 -0.04 2.03 1.91 1dc3A1 MET 43 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.55 1dc3A1 MET 43 HG3 -0.19 0.07 0.03 -0.04 2.56 2.44 1dc3A1 MET 43 HE3 -0.06 -0.02 -0.02 -0.04 2.10 1.96 1dc3A1 LEU 44 H -0.02 0.15 -0.69 -0.55 8.37 7.27 1dc3A1 LEU 44 HA -0.09 0.08 0.51 -0.75 4.35 4.10 1dc3A1 LEU 44 HB2 -0.05 -0.00 -0.05 -0.04 1.64 1.49 1dc3A1 LEU 44 HB3 -0.18 0.06 0.04 -0.04 1.64 1.52 1dc3A1 LEU 44 HG -0.76 0.02 -0.28 -0.04 1.64 0.58 1dc3A1 LEU 44 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.70 1dc3A1 LEU 44 HD23 -0.54 -0.02 -0.14 -0.04 0.89 0.14 1dc3A1 LYS 45 H -0.14 0.44 -0.02 -0.55 8.42 8.15 1dc3A1 LYS 45 HA -0.11 0.03 0.50 -0.75 4.32 3.98 1dc3A1 LYS 45 HB2 -0.38 0.02 0.17 -0.04 1.87 1.64 1dc3A1 LYS 45 HB3 -0.68 -0.07 0.04 -0.04 1.79 1.04 1dc3A1 LYS 45 HG2 -0.13 -0.04 0.03 -0.04 1.46 1.28 1dc3A1 LYS 45 HG3 -0.08 0.24 0.05 -0.04 1.46 1.63 1dc3A1 LYS 45 HD2 -0.18 -0.04 0.04 -0.04 1.69 1.46 1dc3A1 LYS 45 HD3 -0.04 0.04 0.07 -0.04 1.68 1.70 1dc3A1 LYS 45 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1dc3A1 LYS 45 HE3 0.05 -0.02 -0.12 -0.04 2.99 2.86 1dc3A1 TYR 46 H -0.18 0.48 -0.17 -0.55 8.29 7.87 1dc3A1 TYR 46 HA -0.03 0.12 0.86 -0.75 4.56 4.75 1dc3A1 TYR 46 HB2 -0.44 0.05 0.04 -0.04 3.06 2.67 1dc3A1 TYR 46 HB3 -0.12 -0.07 -0.11 -0.04 2.98 2.65 1dc3A1 TYR 46 HD2 -0.21 0.04 -0.01 -0.04 7.15 6.93 1dc3A1 TYR 46 HE2 0.10 -0.02 -0.03 -0.04 6.85 6.87 1dc3A1 ASP 47 H 0.09 0.25 -0.16 -0.55 8.40 8.03 1dc3A1 ASP 47 HA 0.02 0.15 0.80 -0.75 4.63 4.85 1dc3A1 ASP 47 HB2 0.07 0.26 -0.24 -0.04 2.71 2.76 1dc3A1 ASP 47 HB3 0.10 -0.06 -0.02 -0.04 2.70 2.68 1dc3A1 SER 48 H 0.01 0.21 0.08 -0.55 8.46 8.22 1dc3A1 SER 48 HA 0.01 0.11 0.38 -0.75 4.49 4.23 1dc3A1 SER 48 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 1dc3A1 SER 48 HB3 -0.01 0.04 0.02 -0.04 3.93 3.94 1dc3A1 THR 49 H -0.05 -0.02 -0.24 -0.55 8.28 7.41 1dc3A1 THR 49 HA -0.14 0.25 0.82 -0.75 4.39 4.56 1dc3A1 THR 49 HB -0.35 -0.02 -0.03 -0.04 4.32 3.88 1dc3A1 THR 49 HG23 -0.47 -0.00 -0.11 -0.04 1.22 0.60 1dc3A1 HIS 50 H -0.00 -0.01 -0.15 -0.55 8.41 7.71 1dc3A1 HIS 50 HA 0.01 0.27 0.99 -0.75 4.63 5.15 1dc3A1 HIS 50 HB2 0.03 0.04 -0.02 -0.04 3.26 3.27 1dc3A1 HIS 50 HB3 0.02 0.07 0.10 -0.04 3.20 3.35 1dc3A1 HIS 50 HD2 0.02 0.02 -0.10 -0.04 6.97 6.86 1dc3A1 HIS 50 HE1 0.03 -0.18 -0.05 -0.04 7.75 7.51 1dc3A1 GLY 51 H 0.04 0.21 -0.16 -0.55 8.43 7.98 1dc3A1 GLY 51 HA2 0.05 -0.00 0.32 -0.51 4.01 3.87 1dc3A1 GLY 51 HA3 0.05 0.12 0.41 -0.51 4.01 4.08 1dc3A1 ARG 52 H 0.05 0.04 0.15 -0.55 8.46 8.16 1dc3A1 ARG 52 HA 0.02 0.23 0.62 -0.75 4.34 4.46 1dc3A1 ARG 52 HB2 0.03 -0.08 0.13 -0.04 1.90 1.94 1dc3A1 ARG 52 HB3 -0.02 0.12 0.09 -0.04 1.80 1.95 1dc3A1 ARG 52 HG2 0.05 0.07 0.08 -0.04 1.67 1.84 1dc3A1 ARG 52 HG3 0.15 -0.14 0.08 -0.04 1.67 1.71 1dc3A1 ARG 52 HD2 0.08 -0.03 0.05 -0.04 3.22 3.27 1dc3A1 ARG 52 HD3 0.07 0.04 0.03 -0.04 3.22 3.32 1dc3A1 PHE 53 H 0.09 0.45 0.27 -0.55 8.34 8.60 1dc3A1 PHE 53 HA 0.00 -0.00 0.36 -0.75 4.62 4.23 1dc3A1 PHE 53 HB2 -0.03 0.43 0.13 -0.04 3.15 3.63 1dc3A1 PHE 53 HB3 -0.06 -0.08 0.09 -0.04 3.06 2.97 1dc3A1 PHE 53 HD2 0.05 0.08 -0.24 -0.04 7.28 7.13 1dc3A1 PHE 53 HE2 0.14 -0.01 -0.23 -0.04 7.38 7.23 1dc3A1 PHE 53 HZ 0.16 0.02 -0.15 -0.04 7.32 7.31 1dc3A1 ASP 54 H -0.48 0.14 0.12 -0.55 8.40 7.63 1dc3A1 ASP 54 HA -0.18 0.07 0.65 -0.75 4.63 4.42 1dc3A1 ASP 54 HB2 -0.15 0.04 0.13 -0.04 2.71 2.68 1dc3A1 ASP 54 HB3 -0.30 -0.00 0.24 -0.04 2.70 2.60 1dc3A1 GLY 55 H -0.12 0.42 0.13 -0.55 8.43 8.31 1dc3A1 GLY 55 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.73 1dc3A1 GLY 55 HA3 -0.13 0.19 0.60 -0.51 4.01 4.15 1dc3A1 THR 56 H 0.14 0.10 0.18 -0.55 8.28 8.15 1dc3A1 THR 56 HA 0.13 0.19 0.72 -0.75 4.39 4.67 1dc3A1 THR 56 HB 0.07 0.03 0.08 -0.04 4.32 4.46 1dc3A1 THR 56 HG23 0.06 0.02 0.02 -0.04 1.22 1.28 1dc3A1 VAL 57 H 0.07 0.25 0.18 -0.55 8.24 8.19 1dc3A1 VAL 57 HA 0.02 0.22 0.70 -0.75 4.13 4.33 1dc3A1 VAL 57 HB -0.21 0.09 -0.05 -0.04 2.12 1.90 1dc3A1 VAL 57 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1dc3A1 VAL 57 HG23 -0.11 -0.03 -0.24 -0.04 0.95 0.53 1dc3A1 GLU 58 H 0.01 0.43 0.22 -0.55 8.60 8.71 1dc3A1 GLU 58 HA 0.01 0.12 0.60 -0.75 4.29 4.27 1dc3A1 GLU 58 HB2 0.03 -0.04 0.14 -0.04 2.09 2.17 1dc3A1 GLU 58 HB3 0.03 0.06 -0.13 -0.04 1.99 1.91 1dc3A1 GLU 58 HG2 0.03 0.06 -0.00 -0.04 2.34 2.38 1dc3A1 GLU 58 HG3 0.03 0.02 -0.25 -0.04 2.34 2.09 1dc3A1 VAL 59 H 0.02 0.18 0.14 -0.55 8.24 8.03 1dc3A1 VAL 59 HA 0.01 0.33 0.90 -0.75 4.13 4.62 1dc3A1 VAL 59 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1dc3A1 VAL 59 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 1dc3A1 VAL 59 HG23 0.01 -0.01 -0.27 -0.04 0.95 0.64 1dc3A1 LYS 60 H 0.03 0.90 0.16 -0.55 8.42 8.96 1dc3A1 LYS 60 HA 0.02 0.08 0.82 -0.75 4.32 4.48 1dc3A1 LYS 60 HB2 0.04 0.06 -0.02 -0.04 1.87 1.91 1dc3A1 LYS 60 HB3 0.04 0.03 0.03 -0.04 1.79 1.84 1dc3A1 LYS 60 HG2 0.02 -0.02 0.01 -0.04 1.46 1.44 1dc3A1 LYS 60 HG3 0.02 0.08 -0.20 -0.04 1.46 1.33 1dc3A1 LYS 60 HD2 0.03 0.04 -0.11 -0.04 1.69 1.60 1dc3A1 LYS 60 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1dc3A1 LYS 60 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.86 1dc3A1 LYS 60 HE3 0.03 0.00 -0.11 -0.04 2.99 2.87 1dc3A1 ASP 61 H 0.01 0.12 0.06 -0.55 8.40 8.04 1dc3A1 ASP 61 HA -0.01 -0.00 0.38 -0.75 4.63 4.25 1dc3A1 ASP 61 HB2 0.08 0.30 0.13 -0.04 2.71 3.19 1dc3A1 ASP 61 HB3 0.05 0.02 0.19 -0.04 2.70 2.92 1dc3A1 GLY 62 H -0.05 0.04 0.05 -0.55 8.43 7.92 1dc3A1 GLY 62 HA2 -0.12 -0.15 0.33 -0.51 4.01 3.56 1dc3A1 GLY 62 HA3 -0.23 0.09 0.34 -0.51 4.01 3.70 1dc3A1 HIS 63 H -0.01 0.03 -1.11 -0.55 8.41 6.78 1dc3A1 HIS 63 HA -0.03 0.08 0.98 -0.75 4.63 4.90 1dc3A1 HIS 63 HB2 -0.00 0.17 0.11 -0.04 3.26 3.50 1dc3A1 HIS 63 HB3 -0.01 0.18 0.19 -0.04 3.20 3.51 1dc3A1 HIS 63 HD2 -0.01 0.03 0.09 -0.04 6.97 7.04 1dc3A1 HIS 63 HE1 -0.02 0.21 0.17 -0.04 7.75 8.06 1dc3A1 LEU 64 H 0.08 0.39 0.27 -0.55 8.37 8.57 1dc3A1 LEU 64 HA 0.00 0.20 0.85 -0.75 4.35 4.65 1dc3A1 LEU 64 HB2 -0.05 0.00 0.08 -0.04 1.64 1.64 1dc3A1 LEU 64 HB3 -0.03 0.04 -0.10 -0.04 1.64 1.50 1dc3A1 LEU 64 HG -0.14 0.03 -0.13 -0.04 1.64 1.36 1dc3A1 LEU 64 HD13 -0.05 0.03 -0.18 -0.04 0.93 0.69 1dc3A1 LEU 64 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.47 1dc3A1 ILE 65 H 0.01 0.50 0.23 -0.55 8.25 8.44 1dc3A1 ILE 65 HA 0.04 0.35 0.81 -0.75 4.18 4.62 1dc3A1 ILE 65 HB 0.03 -0.14 0.11 -0.04 1.89 1.85 1dc3A1 ILE 65 HG12 0.04 -0.06 -0.42 -0.04 1.49 1.00 1dc3A1 ILE 65 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.00 1dc3A1 ILE 65 HG23 0.04 0.04 -0.12 -0.04 0.93 0.86 1dc3A1 ILE 65 HD13 0.03 0.05 -0.03 -0.04 0.88 0.90 1dc3A1 VAL 66 H 0.08 0.50 -0.06 -0.55 8.24 8.21 1dc3A1 VAL 66 HA 0.08 0.13 1.02 -0.75 4.13 4.61 1dc3A1 VAL 66 HB 0.27 0.08 0.02 -0.04 2.12 2.45 1dc3A1 VAL 66 HG13 0.14 0.00 -0.10 -0.04 0.97 0.98 1dc3A1 VAL 66 HG23 -0.01 -0.03 -0.16 -0.04 0.95 0.71 1dc3A1 ASN 67 H 0.15 0.36 0.07 -0.55 8.53 8.56 1dc3A1 ASN 67 HA 0.10 -0.12 0.35 -0.75 4.76 4.35 1dc3A1 ASN 67 HB2 0.14 0.25 -0.11 -0.04 2.88 3.12 1dc3A1 ASN 67 HB3 0.08 -0.01 0.28 -0.04 2.79 3.09 1dc3A1 ASN 67 HD21 0.14 0.07 -0.01 -0.04 7.03 7.19 1dc3A1 ASN 67 HD22 0.20 0.06 -0.07 -0.04 7.74 7.90 1dc3A1 GLY 68 H 0.07 0.05 -0.45 -0.55 8.43 7.55 1dc3A1 GLY 68 HA2 0.04 -0.06 0.22 -0.51 4.01 3.70 1dc3A1 GLY 68 HA3 0.04 0.14 0.60 -0.51 4.01 4.28 1dc3A1 LYS 69 H 0.05 0.34 -0.07 -0.55 8.42 8.18 1dc3A1 LYS 69 HA 0.03 -0.07 0.34 -0.75 4.32 3.87 1dc3A1 LYS 69 HB2 0.06 0.11 0.07 -0.04 1.87 2.07 1dc3A1 LYS 69 HB3 0.05 0.11 -0.04 -0.04 1.79 1.86 1dc3A1 LYS 69 HG2 0.02 0.03 0.04 -0.04 1.46 1.52 1dc3A1 LYS 69 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 1dc3A1 LYS 69 HD2 0.04 0.08 0.15 -0.04 1.69 1.91 1dc3A1 LYS 69 HD3 0.02 0.05 0.07 -0.04 1.68 1.78 1dc3A1 LYS 69 HE2 0.02 -0.04 0.04 -0.04 2.99 2.96 1dc3A1 LYS 69 HE3 0.02 -0.04 0.07 -0.04 2.99 3.00 1dc3A1 LYS 70 H 0.03 0.05 0.21 -0.55 8.42 8.16 1dc3A1 LYS 70 HA 0.04 0.18 0.91 -0.75 4.32 4.69 1dc3A1 LYS 70 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1dc3A1 LYS 70 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 1dc3A1 LYS 70 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1dc3A1 LYS 70 HG3 0.02 -0.06 0.13 -0.04 1.46 1.51 1dc3A1 LYS 70 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1dc3A1 LYS 70 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1dc3A1 LYS 70 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1dc3A1 LYS 70 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 1dc3A1 ILE 71 H 0.04 0.83 0.38 -0.55 8.25 8.94 1dc3A1 ILE 71 HA 0.06 0.33 0.83 -0.75 4.18 4.64 1dc3A1 ILE 71 HB 0.01 -0.21 -0.02 -0.04 1.89 1.63 1dc3A1 ILE 71 HG12 0.08 -0.04 -0.23 -0.04 1.49 1.26 1dc3A1 ILE 71 HG13 0.13 -0.07 -0.18 -0.04 1.21 1.05 1dc3A1 ILE 71 HG23 0.08 -0.01 -0.38 -0.04 0.93 0.59 1dc3A1 ILE 71 HD13 0.17 0.09 -0.40 -0.04 0.88 0.69 1dc3A1 ARG 72 H 0.04 0.86 0.41 -0.55 8.46 9.22 1dc3A1 ARG 72 HA -0.13 0.06 0.76 -0.75 4.34 4.28 1dc3A1 ARG 72 HB2 -0.06 0.08 0.16 -0.04 1.90 2.04 1dc3A1 ARG 72 HB3 0.05 -0.07 0.27 -0.04 1.80 2.01 1dc3A1 ARG 72 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.67 1dc3A1 ARG 72 HG3 -0.09 0.01 -0.00 -0.04 1.67 1.54 1dc3A1 ARG 72 HD2 0.03 -0.12 -0.18 -0.04 3.22 2.90 1dc3A1 ARG 72 HD3 0.01 0.00 -0.21 -0.04 3.22 2.97 1dc3A1 VAL 73 H 0.79 0.20 0.39 -0.55 8.24 9.07 1dc3A1 VAL 73 HA 0.02 0.22 0.96 -0.75 4.13 4.58 1dc3A1 VAL 73 HB -0.09 0.30 0.32 -0.04 2.12 2.61 1dc3A1 VAL 73 HG13 -0.08 -0.03 0.03 -0.04 0.97 0.85 1dc3A1 VAL 73 HG23 0.02 -0.04 0.07 -0.04 0.95 0.96 1dc3A1 THR 74 H -0.01 0.44 0.45 -0.55 8.28 8.60 1dc3A1 THR 74 HA -0.02 0.16 0.66 -0.75 4.39 4.43 1dc3A1 THR 74 HB -0.06 -0.11 0.15 -0.04 4.32 4.25 1dc3A1 THR 74 HG23 -0.03 0.06 -0.32 -0.04 1.22 0.89 1dc3A1 ALA 75 H -0.03 0.17 0.03 -0.55 8.40 8.02 1dc3A1 ALA 75 HA 0.01 0.02 0.51 -0.75 4.34 4.12 1dc3A1 ALA 75 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1dc3A1 GLU 76 H -0.01 0.15 -0.03 -0.55 8.60 8.16 1dc3A1 GLU 76 HA -0.01 0.16 0.72 -0.75 4.29 4.41 1dc3A1 GLU 76 HB2 -0.05 0.00 -0.13 -0.04 2.09 1.87 1dc3A1 GLU 76 HB3 -0.05 -0.01 -0.15 -0.04 1.99 1.74 1dc3A1 GLU 76 HG2 -0.09 -0.12 -0.06 -0.04 2.34 2.03 1dc3A1 GLU 76 HG3 -0.13 0.26 -0.22 -0.04 2.34 2.21 1dc3A1 ARG 77 H 0.02 0.18 0.14 -0.55 8.46 8.25 1dc3A1 ARG 77 HA 0.10 0.10 0.48 -0.75 4.34 4.26 1dc3A1 ARG 77 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 1dc3A1 ARG 77 HB3 0.06 0.03 -0.07 -0.04 1.80 1.77 1dc3A1 ARG 77 HG2 0.07 -0.00 0.04 -0.04 1.67 1.73 1dc3A1 ARG 77 HG3 0.05 -0.01 -0.02 -0.04 1.67 1.65 1dc3A1 ARG 77 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1dc3A1 ARG 77 HD3 0.04 0.01 -0.00 -0.04 3.22 3.22 1dc3A1 ASP 78 H 0.01 0.08 -0.14 -0.55 8.40 7.80 1dc3A1 ASP 78 HA -0.02 0.27 0.86 -0.75 4.63 4.98 1dc3A1 ASP 78 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 1dc3A1 ASP 78 HB3 -0.03 -0.02 0.13 -0.04 2.70 2.73 1dc3A1 PRO 79 HA -0.10 0.06 0.18 -0.51 4.44 4.07 1dc3A1 PRO 79 HB2 -0.69 0.08 -0.27 -0.04 2.28 1.36 1dc3A1 PRO 79 HB3 -0.67 0.00 -0.03 -0.04 2.02 1.27 1dc3A1 PRO 79 HG2 -0.63 0.05 0.03 -0.04 2.03 1.45 1dc3A1 PRO 79 HG3 -1.58 0.01 -0.01 -0.04 2.03 0.41 1dc3A1 PRO 79 HD2 -0.30 0.12 0.22 -0.04 3.68 3.68 1dc3A1 PRO 79 HD3 -0.22 0.19 -0.02 -0.04 3.65 3.56 1dc3A1 ALA 80 H -0.17 0.01 -0.47 -0.55 8.40 7.23 1dc3A1 ALA 80 HA -0.08 0.27 0.46 -0.75 4.34 4.23 1dc3A1 ALA 80 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1dc3A1 ASN 81 H -0.10 0.45 -0.17 -0.55 8.53 8.17 1dc3A1 ASN 81 HA -0.09 0.18 0.71 -0.75 4.76 4.81 1dc3A1 ASN 81 HB2 -0.08 -0.04 0.11 -0.04 2.88 2.83 1dc3A1 ASN 81 HB3 -0.07 0.02 0.14 -0.04 2.79 2.85 1dc3A1 ASN 81 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 1dc3A1 ASN 81 HD22 -0.05 0.07 -0.07 -0.04 7.74 7.66 1dc3A1 LEU 82 H -0.22 0.39 -0.50 -0.55 8.37 7.49 1dc3A1 LEU 82 HA -0.39 0.11 0.56 -0.75 4.35 3.87 1dc3A1 LEU 82 HB2 -0.67 0.18 0.06 -0.04 1.64 1.16 1dc3A1 LEU 82 HB3 -1.84 -0.03 -0.06 -0.04 1.64 -0.33 1dc3A1 LEU 82 HG -0.20 -0.07 -0.21 -0.04 1.64 1.13 1dc3A1 LEU 82 HD13 0.35 0.02 -0.05 -0.04 0.93 1.20 1dc3A1 LEU 82 HD23 -0.33 -0.01 -0.12 -0.04 0.89 0.39 1dc3A1 LYS 83 H -0.21 0.16 -0.08 -0.55 8.42 7.74 1dc3A1 LYS 83 HA -0.07 0.15 0.42 -0.75 4.32 4.06 1dc3A1 LYS 83 HB2 -0.11 0.07 0.13 -0.04 1.87 1.92 1dc3A1 LYS 83 HB3 -0.06 -0.05 0.13 -0.04 1.79 1.78 1dc3A1 LYS 83 HG2 -0.14 -0.06 -0.40 -0.04 1.46 0.82 1dc3A1 LYS 83 HG3 -0.11 0.04 -0.19 -0.04 1.46 1.16 1dc3A1 LYS 83 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.59 1dc3A1 LYS 83 HD3 -0.05 0.02 -0.00 -0.04 1.68 1.60 1dc3A1 LYS 83 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1dc3A1 LYS 83 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1dc3A1 TRP 84 H 0.00 0.37 -0.11 -0.55 7.97 7.68 1dc3A1 TRP 84 HA 0.02 0.09 0.27 -0.75 4.62 4.25 1dc3A1 TRP 84 HB2 0.03 0.00 -0.36 -0.04 3.23 2.86 1dc3A1 TRP 84 HB3 0.02 0.04 -0.20 -0.04 3.23 3.05 1dc3A1 TRP 84 HD1 0.11 0.13 -0.17 -0.04 7.22 7.25 1dc3A1 TRP 84 HE1 0.69 -0.06 -0.09 -0.04 10.20 10.70 1dc3A1 TRP 84 HE3 0.03 0.02 -0.14 -0.04 7.59 7.46 1dc3A1 TRP 84 HZ2 0.18 -0.09 -0.19 -0.04 7.44 7.29 1dc3A1 TRP 84 HZ3 0.03 -0.01 -0.20 -0.04 7.13 6.91 1dc3A1 TRP 84 HH2 0.06 -0.02 -0.36 -0.04 7.19 6.83 1dc3A1 ASP 85 H 0.17 0.18 -0.07 -0.55 8.40 8.13 1dc3A1 ASP 85 HA 0.11 0.16 0.41 -0.75 4.63 4.56 1dc3A1 ASP 85 HB2 0.05 0.01 -0.02 -0.04 2.71 2.71 1dc3A1 ASP 85 HB3 0.08 0.13 0.16 -0.04 2.70 3.02 1dc3A1 GLU 86 H 0.05 0.14 -0.36 -0.55 8.60 7.87 1dc3A1 GLU 86 HA 0.02 0.01 0.35 -0.75 4.29 3.92 1dc3A1 GLU 86 HB2 -0.01 0.28 0.13 -0.04 2.09 2.45 1dc3A1 GLU 86 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1dc3A1 GLU 86 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 1dc3A1 GLU 86 HG3 -0.02 -0.06 0.10 -0.04 2.34 2.32 1dc3A1 VAL 87 H 0.10 0.24 -0.39 -0.55 8.24 7.65 1dc3A1 VAL 87 HA 0.04 0.20 0.89 -0.75 4.13 4.51 1dc3A1 VAL 87 HB 0.06 -0.05 -0.03 -0.04 2.12 2.06 1dc3A1 VAL 87 HG13 0.25 -0.02 -0.12 -0.04 0.97 1.05 1dc3A1 VAL 87 HG23 0.06 0.00 0.06 -0.04 0.95 1.04 1dc3A1 GLY 88 H 0.09 0.28 -0.35 -0.55 8.43 7.91 1dc3A1 GLY 88 HA2 0.06 0.02 0.29 -0.51 4.01 3.87 1dc3A1 GLY 88 HA3 0.04 0.02 0.38 -0.51 4.01 3.94 1dc3A1 VAL 89 H 0.16 0.44 -0.16 -0.55 8.24 8.13 1dc3A1 VAL 89 HA -0.00 0.11 0.42 -0.75 4.13 3.90 1dc3A1 VAL 89 HB 0.23 -0.09 -0.07 -0.04 2.12 2.15 1dc3A1 VAL 89 HG13 -0.53 -0.02 -0.36 -0.04 0.97 0.02 1dc3A1 VAL 89 HG23 0.19 -0.00 -0.33 -0.04 0.95 0.77 1dc3A1 ASP 90 H -0.05 0.55 0.39 -0.55 8.40 8.74 1dc3A1 ASP 90 HA -0.04 0.03 0.67 -0.75 4.63 4.54 1dc3A1 ASP 90 HB2 -0.06 -0.00 0.21 -0.04 2.71 2.81 1dc3A1 ASP 90 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.72 1dc3A1 VAL 91 H -0.13 0.42 0.22 -0.55 8.24 8.20 1dc3A1 VAL 91 HA -0.16 0.35 1.01 -0.75 4.13 4.57 1dc3A1 VAL 91 HB -0.12 -0.04 -0.06 -0.04 2.12 1.85 1dc3A1 VAL 91 HG13 -0.13 -0.02 -0.30 -0.04 0.97 0.49 1dc3A1 VAL 91 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.66 1dc3A1 VAL 92 H -0.27 0.56 0.32 -0.55 8.24 8.29 1dc3A1 VAL 92 HA -0.56 0.23 1.06 -0.75 4.13 4.10 1dc3A1 VAL 92 HB -0.56 -0.02 0.13 -0.04 2.12 1.64 1dc3A1 VAL 92 HG13 -0.86 -0.03 -0.27 -0.04 0.97 -0.22 1dc3A1 VAL 92 HG23 -1.36 0.02 -0.19 -0.04 0.95 -0.62 1dc3A1 ALA 93 H -0.22 0.62 0.24 -0.55 8.40 8.50 1dc3A1 ALA 93 HA -0.07 0.22 0.71 -0.75 4.34 4.45 1dc3A1 ALA 93 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 1dc3A1 GLU 94 H -0.04 0.38 0.07 -0.55 8.60 8.47 1dc3A1 GLU 94 HA 0.11 0.01 0.59 -0.75 4.29 4.24 1dc3A1 GLU 94 HB2 0.06 0.09 0.05 -0.04 2.09 2.24 1dc3A1 GLU 94 HB3 0.09 -0.02 0.12 -0.04 1.99 2.14 1dc3A1 GLU 94 HG2 0.35 0.11 0.05 -0.04 2.34 2.81 1dc3A1 GLU 94 HG3 0.21 -0.10 -0.05 -0.04 2.34 2.36 1dc3A1 ALA 95 H 0.13 0.68 0.51 -0.55 8.40 9.18 1dc3A1 ALA 95 HA 0.09 0.12 1.02 -0.75 4.34 4.82 1dc3A1 ALA 95 HB3 0.10 0.04 0.05 -0.04 1.41 1.56 1dc3A1 THR 96 H 0.11 0.08 0.09 -0.55 8.28 8.01 1dc3A1 THR 96 HA 0.04 0.10 0.60 -0.75 4.39 4.37 1dc3A1 THR 96 HB -0.08 0.08 0.09 -0.04 4.32 4.36 1dc3A1 THR 96 HG23 0.19 0.03 -0.15 -0.04 1.22 1.25 1dc3A1 GLY 97 H 0.02 0.08 -0.28 -0.55 8.43 7.69 1dc3A1 GLY 97 HA2 0.00 0.04 0.13 -0.51 4.01 3.67 1dc3A1 GLY 97 HA3 -0.02 0.17 0.38 -0.51 4.01 4.03 1dc3A1 LEU 98 H -0.24 -0.13 -0.52 -0.55 8.37 6.93 1dc3A1 LEU 98 HA -0.18 0.26 0.73 -0.75 4.35 4.40 1dc3A1 LEU 98 HB2 -0.61 -0.08 -0.07 -0.04 1.64 0.83 1dc3A1 LEU 98 HB3 -1.10 0.03 -0.13 -0.04 1.64 0.40 1dc3A1 LEU 98 HG -0.20 0.01 -0.00 -0.04 1.64 1.41 1dc3A1 LEU 98 HD13 -0.10 0.04 -0.12 -0.04 0.93 0.71 1dc3A1 LEU 98 HD23 -0.16 0.02 -0.02 -0.04 0.89 0.68 1dc3A1 PHE 99 H -0.17 -0.03 -0.13 -0.55 8.34 7.46 1dc3A1 PHE 99 HA 0.05 0.22 0.83 -0.75 4.62 4.97 1dc3A1 PHE 99 HB2 0.13 -0.01 0.12 -0.04 3.15 3.35 1dc3A1 PHE 99 HB3 0.08 -0.02 -0.13 -0.04 3.06 2.96 1dc3A1 PHE 99 HD2 0.12 0.01 -0.10 -0.04 7.28 7.26 1dc3A1 PHE 99 HE2 0.07 0.04 -0.06 -0.04 7.38 7.39 1dc3A1 PHE 99 HZ 0.04 0.23 0.01 -0.04 7.32 7.55 1dc3A1 LEU 100 H 0.10 0.33 -0.30 -0.55 8.37 7.95 1dc3A1 LEU 100 HA 0.11 0.24 0.73 -0.75 4.35 4.67 1dc3A1 LEU 100 HB2 0.05 0.07 -0.02 -0.04 1.64 1.70 1dc3A1 LEU 100 HB3 0.05 0.04 0.08 -0.04 1.64 1.77 1dc3A1 LEU 100 HG 0.03 -0.10 -0.47 -0.04 1.64 1.06 1dc3A1 LEU 100 HD13 0.02 0.10 -0.14 -0.04 0.93 0.87 1dc3A1 LEU 100 HD23 0.08 0.03 -0.33 -0.04 0.89 0.63 1dc3A1 THR 101 H 0.13 0.27 -0.36 -0.55 8.28 7.77 1dc3A1 THR 101 HA 0.06 0.09 0.78 -0.75 4.39 4.57 1dc3A1 THR 101 HB 0.05 -0.03 0.07 -0.04 4.32 4.37 1dc3A1 THR 101 HG23 0.05 0.03 -0.28 -0.04 1.22 0.98 1dc3A1 ASP 102 H 0.05 0.16 0.16 -0.55 8.40 8.21 1dc3A1 ASP 102 HA 0.06 0.15 0.41 -0.75 4.63 4.49 1dc3A1 ASP 102 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 1dc3A1 ASP 102 HB3 0.03 -0.03 0.17 -0.04 2.70 2.83 1dc3A1 GLU 103 H 0.04 0.09 -0.04 -0.55 8.60 8.15 1dc3A1 GLU 103 HA 0.02 0.14 0.32 -0.75 4.29 4.01 1dc3A1 GLU 103 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1dc3A1 GLU 103 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1dc3A1 GLU 103 HG2 0.04 -0.05 0.02 -0.04 2.34 2.30 1dc3A1 GLU 103 HG3 0.04 -0.12 -0.07 -0.04 2.34 2.15 1dc3A1 THR 104 H 0.06 -0.03 -0.41 -0.55 8.28 7.35 1dc3A1 THR 104 HA -0.04 0.17 0.56 -0.75 4.39 4.34 1dc3A1 THR 104 HB 0.17 0.05 0.02 -0.04 4.32 4.52 1dc3A1 THR 104 HG23 0.12 0.02 -0.03 -0.04 1.22 1.28 1dc3A1 ALA 105 H 0.09 0.60 0.03 -0.55 8.40 8.58 1dc3A1 ALA 105 HA 0.14 0.02 0.41 -0.75 4.34 4.16 1dc3A1 ALA 105 HB3 0.14 0.02 0.06 -0.04 1.41 1.58 1dc3A1 ARG 106 H 0.03 0.79 -0.16 -0.55 8.46 8.57 1dc3A1 ARG 106 HA 0.06 0.04 0.39 -0.75 4.34 4.08 1dc3A1 ARG 106 HB2 0.03 0.23 0.09 -0.04 1.90 2.21 1dc3A1 ARG 106 HB3 0.01 0.05 -0.03 -0.04 1.80 1.78 1dc3A1 ARG 106 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1dc3A1 ARG 106 HG3 0.04 0.00 0.09 -0.04 1.67 1.76 1dc3A1 ARG 106 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 1dc3A1 ARG 106 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1dc3A1 LYS 107 H -0.07 0.36 -0.58 -0.55 8.42 7.57 1dc3A1 LYS 107 HA -0.06 0.01 0.28 -0.75 4.32 3.80 1dc3A1 LYS 107 HB2 -0.35 0.22 0.05 -0.04 1.87 1.74 1dc3A1 LYS 107 HB3 -0.23 -0.20 -0.01 -0.04 1.79 1.31 1dc3A1 LYS 107 HG2 -0.09 -0.01 0.08 -0.04 1.46 1.40 1dc3A1 LYS 107 HG3 -0.15 0.14 0.22 -0.04 1.46 1.63 1dc3A1 LYS 107 HD2 -0.26 -0.09 0.04 -0.04 1.69 1.34 1dc3A1 LYS 107 HD3 -0.12 -0.05 0.03 -0.04 1.68 1.50 1dc3A1 LYS 107 HE2 -0.06 -0.00 0.01 -0.04 2.99 2.90 1dc3A1 LYS 107 HE3 -0.07 0.07 0.03 -0.04 2.99 2.99 1dc3A1 HIS 108 H 0.07 0.43 -0.80 -0.55 8.41 7.56 1dc3A1 HIS 108 HA 0.28 0.09 0.50 -0.75 4.63 4.75 1dc3A1 HIS 108 HB2 0.04 0.19 0.04 -0.04 3.26 3.49 1dc3A1 HIS 108 HB3 0.02 0.02 -0.14 -0.04 3.20 3.06 1dc3A1 HIS 108 HD2 0.07 0.05 0.06 -0.04 6.97 7.10 1dc3A1 HIS 108 HE1 0.51 -0.03 -0.10 -0.04 7.75 8.09 1dc3A1 ILE 109 H 0.12 0.32 0.06 -0.55 8.25 8.19 1dc3A1 ILE 109 HA 0.09 0.55 0.49 -0.75 4.18 4.55 1dc3A1 ILE 109 HB 0.05 -0.09 0.12 -0.04 1.89 1.93 1dc3A1 ILE 109 HG12 0.08 -0.14 0.11 -0.04 1.49 1.50 1dc3A1 ILE 109 HG13 0.05 -0.13 0.09 -0.04 1.21 1.18 1dc3A1 ILE 109 HG23 0.04 0.06 0.05 -0.04 0.93 1.03 1dc3A1 ILE 109 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 1dc3A1 THR 110 H 0.06 0.38 -0.06 -0.55 8.28 8.11 1dc3A1 THR 110 HA 0.03 0.04 0.33 -0.75 4.39 4.03 1dc3A1 THR 110 HB 0.01 0.06 0.03 -0.04 4.32 4.38 1dc3A1 THR 110 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.06 1dc3A1 ALA 111 H 0.10 0.21 -0.52 -0.55 8.40 7.64 1dc3A1 ALA 111 HA 0.03 0.10 0.50 -0.75 4.34 4.21 1dc3A1 ALA 111 HB3 0.08 -0.08 0.20 -0.04 1.41 1.57 1dc3A1 GLY 112 H 0.15 0.68 -0.52 -0.55 8.43 8.19 1dc3A1 GLY 112 HA2 0.11 0.06 0.28 -0.51 4.01 3.94 1dc3A1 GLY 112 HA3 0.18 -0.22 1.02 -0.51 4.01 4.48 1dc3A1 ALA 113 H 0.24 0.45 0.12 -0.55 8.40 8.66 1dc3A1 ALA 113 HA 0.04 0.44 0.83 -0.75 4.34 4.89 1dc3A1 ALA 113 HB3 -0.20 -0.04 -0.24 -0.04 1.41 0.88 1dc3A1 LYS 114 H -0.03 0.34 0.31 -0.55 8.42 8.48 1dc3A1 LYS 114 HA 0.01 0.01 0.60 -0.75 4.32 4.18 1dc3A1 LYS 114 HB2 -0.03 0.17 0.36 -0.04 1.87 2.33 1dc3A1 LYS 114 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1dc3A1 LYS 114 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 1dc3A1 LYS 114 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1dc3A1 LYS 114 HD2 -0.02 -0.04 0.16 -0.04 1.69 1.75 1dc3A1 LYS 114 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 1dc3A1 LYS 114 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1dc3A1 LYS 114 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1dc3A1 LYS 115 H -0.07 0.65 0.37 -0.55 8.42 8.82 1dc3A1 LYS 115 HA -0.02 0.24 1.14 -0.75 4.32 4.93 1dc3A1 LYS 115 HB2 -0.06 -0.02 0.04 -0.04 1.87 1.79 1dc3A1 LYS 115 HB3 -0.06 -0.05 0.01 -0.04 1.79 1.64 1dc3A1 LYS 115 HG2 0.00 0.02 0.16 -0.04 1.46 1.60 1dc3A1 LYS 115 HG3 0.01 -0.02 0.11 -0.04 1.46 1.52 1dc3A1 LYS 115 HD2 -0.01 -0.10 -0.10 -0.04 1.69 1.43 1dc3A1 LYS 115 HD3 -0.02 0.07 -0.06 -0.04 1.68 1.62 1dc3A1 LYS 115 HE2 0.07 0.02 -0.10 -0.04 2.99 2.94 1dc3A1 LYS 115 HE3 0.02 -0.09 -0.02 -0.04 2.99 2.86 1dc3A1 VAL 116 H -0.02 0.88 0.49 -0.55 8.24 9.04 1dc3A1 VAL 116 HA -0.13 0.12 1.08 -0.75 4.13 4.44 1dc3A1 VAL 116 HB 0.03 -0.06 0.13 -0.04 2.12 2.18 1dc3A1 VAL 116 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.80 1dc3A1 VAL 116 HG23 -0.00 0.04 -0.20 -0.04 0.95 0.74 1dc3A1 VAL 117 H -0.08 0.60 0.29 -0.55 8.24 8.50 1dc3A1 VAL 117 HA -0.01 0.32 1.05 -0.75 4.13 4.74 1dc3A1 VAL 117 HB -0.06 -0.07 0.07 -0.04 2.12 2.02 1dc3A1 VAL 117 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.67 1dc3A1 VAL 117 HG23 -0.10 0.01 -0.33 -0.04 0.95 0.49 1dc3A1 MET 118 H 0.05 0.70 0.34 -0.55 8.47 9.01 1dc3A1 MET 118 HA 0.08 0.04 0.59 -0.75 4.52 4.48 1dc3A1 MET 118 HB2 0.08 -0.05 0.17 -0.04 2.15 2.31 1dc3A1 MET 118 HB3 0.09 -0.04 0.02 -0.04 2.03 2.06 1dc3A1 MET 118 HG2 0.10 -0.00 0.00 -0.04 2.63 2.68 1dc3A1 MET 118 HG3 0.07 0.26 -0.04 -0.04 2.56 2.81 1dc3A1 MET 118 HE3 0.08 -0.01 -0.28 -0.04 2.10 1.85 1dc3A1 THR 119 H 0.11 0.56 0.27 -0.55 8.28 8.67 1dc3A1 THR 119 HA 0.23 0.17 0.72 -0.75 4.39 4.75 1dc3A1 THR 119 HB 0.32 -0.06 0.12 -0.04 4.32 4.66 1dc3A1 THR 119 HG23 0.08 0.04 -0.19 -0.04 1.22 1.11 1dc3A1 GLY 120 H 0.15 0.34 -0.51 -0.55 8.43 7.86 1dc3A1 GLY 120 HA2 0.04 0.11 0.31 -0.51 4.01 3.95 1dc3A1 GLY 120 HA3 0.05 0.02 0.25 -0.51 4.01 3.82 1dc3A1 PRO 121 HA 0.04 -0.05 0.48 -0.51 4.44 4.40 1dc3A1 PRO 121 HB2 0.01 0.22 -0.07 -0.04 2.28 2.41 1dc3A1 PRO 121 HB3 0.01 -0.13 0.00 -0.04 2.02 1.87 1dc3A1 PRO 121 HG2 0.00 0.12 0.02 -0.04 2.03 2.13 1dc3A1 PRO 121 HG3 -0.01 -0.08 0.00 -0.04 2.03 1.90 1dc3A1 PRO 121 HD2 -0.00 0.13 0.12 -0.04 3.68 3.88 1dc3A1 PRO 121 HD3 -0.01 0.04 -0.11 -0.04 3.65 3.52 1dc3A1 SER 122 H 0.03 0.08 0.09 -0.55 8.46 8.11 1dc3A1 SER 122 HA 0.04 0.02 0.33 -0.75 4.49 4.12 1dc3A1 SER 122 HB2 0.01 0.07 -0.02 -0.04 3.95 3.97 1dc3A1 SER 122 HB3 0.02 -0.19 -0.20 -0.04 3.93 3.52 1dc3A1 LYS 122 H 0.04 0.57 0.36 -0.55 8.42 8.84 1dc3A1 LYS 122 HA 0.02 0.19 0.81 -0.75 4.32 4.58 1dc3A1 LYS 122 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 1dc3A1 LYS 122 HB3 0.03 -0.03 0.07 -0.04 1.79 1.81 1dc3A1 LYS 122 HG2 0.02 0.09 -0.08 -0.04 1.46 1.44 1dc3A1 LYS 122 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.35 1dc3A1 LYS 122 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.57 1dc3A1 LYS 122 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1dc3A1 LYS 122 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1dc3A1 LYS 122 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1dc3A1 ASP 123 H 0.03 -0.08 0.02 -0.55 8.40 7.82 1dc3A1 ASP 123 HA 0.02 0.31 0.89 -0.75 4.63 5.10 1dc3A1 ASP 123 HB2 0.02 0.10 0.22 -0.04 2.71 3.01 1dc3A1 ASP 123 HB3 0.03 0.02 0.09 -0.04 2.70 2.80 1dc3A1 ASN 124 H 0.02 0.01 0.17 -0.55 8.53 8.17 1dc3A1 ASN 124 HA 0.00 0.30 0.81 -0.75 4.76 5.12 1dc3A1 ASN 124 HB2 0.01 -0.09 0.07 -0.04 2.88 2.83 1dc3A1 ASN 124 HB3 0.01 0.06 0.05 -0.04 2.79 2.87 1dc3A1 ASN 124 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 1dc3A1 ASN 124 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1dc3A1 THR 125 H 0.02 -0.20 -0.02 -0.55 8.28 7.54 1dc3A1 THR 125 HA 0.04 0.13 0.39 -0.75 4.39 4.19 1dc3A1 THR 125 HB 0.04 -0.04 -0.08 -0.04 4.32 4.21 1dc3A1 THR 125 HG23 0.06 0.04 -0.18 -0.04 1.22 1.11 1dc3A1 PRO 126 HA -0.14 0.08 0.44 -0.51 4.44 4.31 1dc3A1 PRO 126 HB2 -0.20 0.03 -0.04 -0.04 2.28 2.02 1dc3A1 PRO 126 HB3 -0.05 0.08 0.14 -0.04 2.02 2.15 1dc3A1 PRO 126 HG2 0.22 0.06 0.22 -0.04 2.03 2.49 1dc3A1 PRO 126 HG3 0.20 0.02 0.14 -0.04 2.03 2.35 1dc3A1 PRO 126 HD2 0.07 0.05 0.31 -0.04 3.68 4.07 1dc3A1 PRO 126 HD3 0.05 0.16 0.25 -0.04 3.65 4.07 1dc3A1 MET 127 H -0.32 0.26 0.16 -0.55 8.47 8.02 1dc3A1 MET 127 HA -0.07 0.10 0.84 -0.75 4.52 4.64 1dc3A1 MET 127 HB2 -0.11 0.06 0.07 -0.04 2.15 2.13 1dc3A1 MET 127 HB3 -0.05 -0.03 -0.17 -0.04 2.03 1.74 1dc3A1 MET 127 HG2 0.01 -0.14 -0.04 -0.04 2.63 2.43 1dc3A1 MET 127 HG3 -0.03 0.15 -0.10 -0.04 2.56 2.54 1dc3A1 MET 127 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.04 1dc3A1 PHE 128 H 0.10 0.69 0.18 -0.55 8.34 8.76 1dc3A1 PHE 128 HA 0.09 0.16 0.82 -0.75 4.62 4.94 1dc3A1 PHE 128 HB2 -0.13 0.07 0.05 -0.04 3.15 3.10 1dc3A1 PHE 128 HB3 -0.11 -0.06 -0.14 -0.04 3.06 2.71 1dc3A1 PHE 128 HD2 -0.00 0.06 -0.14 -0.04 7.28 7.16 1dc3A1 PHE 128 HE2 0.11 0.03 -0.26 -0.04 7.38 7.22 1dc3A1 PHE 128 HZ 0.15 0.00 -0.05 -0.04 7.32 7.38 1dc3A1 VAL 129 H 0.26 0.17 -0.04 -0.55 8.24 8.09 1dc3A1 VAL 129 HA 0.19 0.26 0.87 -0.75 4.13 4.70 1dc3A1 VAL 129 HB 0.06 -0.05 -0.07 -0.04 2.12 2.02 1dc3A1 VAL 129 HG13 -0.00 0.04 -0.26 -0.04 0.97 0.70 1dc3A1 VAL 129 HG23 0.08 0.01 -0.41 -0.04 0.95 0.59 1dc3A1 LYS 130 H -0.24 0.24 0.06 -0.55 8.42 7.93 1dc3A1 LYS 130 HA -1.37 -0.07 0.41 -0.75 4.32 2.54 1dc3A1 LYS 130 HB2 -1.02 0.05 0.11 -0.04 1.87 0.97 1dc3A1 LYS 130 HB3 -0.41 0.04 0.11 -0.04 1.79 1.48 1dc3A1 LYS 130 HG2 -0.39 0.06 -0.13 -0.04 1.46 0.96 1dc3A1 LYS 130 HG3 -0.88 -0.07 0.03 -0.04 1.46 0.49 1dc3A1 LYS 130 HD2 -0.48 0.02 -0.04 -0.04 1.69 1.14 1dc3A1 LYS 130 HD3 -0.34 -0.02 -0.00 -0.04 1.68 1.28 1dc3A1 LYS 130 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 1dc3A1 LYS 130 HE3 -0.16 0.03 -0.10 -0.04 2.99 2.73 1dc3A1 GLY 131 H -0.28 0.06 0.20 -0.55 8.43 7.86 1dc3A1 GLY 131 HA2 -0.11 0.09 0.33 -0.51 4.01 3.82 1dc3A1 GLY 131 HA3 -0.11 0.17 0.67 -0.51 4.01 4.23 1dc3A1 ALA 132 H -0.04 0.34 -0.10 -0.55 8.40 8.06 1dc3A1 ALA 132 HA 0.00 0.25 0.90 -0.75 4.34 4.74 1dc3A1 ALA 132 HB3 0.02 -0.01 -0.17 -0.04 1.41 1.21 1dc3A1 ASN 133 H 0.16 0.24 0.17 -0.55 8.53 8.56 1dc3A1 ASN 133 HA 0.13 0.18 0.63 -0.75 4.76 4.95 1dc3A1 ASN 133 HB2 0.17 -0.00 0.24 -0.04 2.88 3.24 1dc3A1 ASN 133 HB3 0.09 0.31 -0.15 -0.04 2.79 3.00 1dc3A1 ASN 133 HD21 -0.14 0.22 0.17 -0.04 7.03 7.24 1dc3A1 ASN 133 HD22 -0.00 0.19 0.17 -0.04 7.74 8.06 1dc3A1 PHE 134 H 0.25 0.08 0.07 -0.55 8.34 8.19 1dc3A1 PHE 134 HA -0.01 0.10 0.35 -0.75 4.62 4.30 1dc3A1 PHE 134 HB2 -0.16 -0.11 0.11 -0.04 3.15 2.95 1dc3A1 PHE 134 HB3 -0.55 0.14 -0.07 -0.04 3.06 2.54 1dc3A1 PHE 134 HD2 -0.33 -0.02 -0.28 -0.04 7.28 6.61 1dc3A1 PHE 134 HE2 -0.07 0.14 -0.39 -0.04 7.38 7.02 1dc3A1 PHE 134 HZ -0.09 0.11 -0.10 -0.04 7.32 7.20 1dc3A1 ASP 135 H 0.16 0.03 -0.35 -0.55 8.40 7.69 1dc3A1 ASP 135 HA 0.18 0.16 0.41 -0.75 4.63 4.63 1dc3A1 ASP 135 HB2 0.08 0.06 0.07 -0.04 2.71 2.88 1dc3A1 ASP 135 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 1dc3A1 LYS 136 H 0.23 0.38 -0.51 -0.55 8.42 7.97 1dc3A1 LYS 136 HA 0.13 0.14 0.59 -0.75 4.32 4.42 1dc3A1 LYS 136 HB2 0.38 0.10 0.07 -0.04 1.87 2.38 1dc3A1 LYS 136 HB3 0.20 -0.04 0.14 -0.04 1.79 2.05 1dc3A1 LYS 136 HG2 0.13 -0.15 -0.06 -0.04 1.46 1.34 1dc3A1 LYS 136 HG3 0.13 0.05 0.11 -0.04 1.46 1.71 1dc3A1 LYS 136 HD2 0.07 0.01 0.04 -0.04 1.69 1.78 1dc3A1 LYS 136 HD3 0.08 0.01 0.03 -0.04 1.68 1.76 1dc3A1 LYS 136 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.98 1dc3A1 LYS 136 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 1dc3A1 TYR 137 H 0.13 0.29 -0.37 -0.55 8.29 7.78 1dc3A1 TYR 137 HA -0.48 -0.06 0.39 -0.75 4.56 3.66 1dc3A1 TYR 137 HB2 -0.85 -0.02 0.09 -0.04 3.06 2.23 1dc3A1 TYR 137 HB3 -0.21 0.10 0.08 -0.04 2.98 2.91 1dc3A1 TYR 137 HD2 -0.52 0.01 -0.06 -0.04 7.15 6.54 1dc3A1 TYR 137 HE2 -0.17 0.16 -0.07 -0.04 6.85 6.72 1dc3A1 ALA 138 H -0.16 0.03 0.15 -0.55 8.40 7.88 1dc3A1 ALA 138 HA -0.35 0.31 0.97 -0.75 4.34 4.51 1dc3A1 ALA 138 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 1dc3A1 GLY 140 H -1.95 0.20 -0.17 -0.55 8.43 5.97 1dc3A1 GLY 140 HA2 -0.41 0.13 0.29 -0.51 4.01 3.51 1dc3A1 GLY 140 HA3 -0.26 0.09 0.43 -0.51 4.01 3.76 1dc3A1 GLN 141 H -0.12 -0.06 -0.56 -0.55 8.47 7.18 1dc3A1 GLN 141 HA 0.07 -0.01 0.37 -0.75 4.36 4.03 1dc3A1 GLN 141 HB2 0.39 -0.03 -0.01 -0.04 2.15 2.46 1dc3A1 GLN 141 HB3 0.18 0.02 0.04 -0.04 2.02 2.21 1dc3A1 GLN 141 HG2 0.16 0.01 0.09 -0.04 2.40 2.61 1dc3A1 GLN 141 HG3 0.08 0.06 0.06 -0.04 2.39 2.55 1dc3A1 GLN 141 HE21 0.28 0.09 0.09 -0.04 6.97 7.38 1dc3A1 GLN 141 HE22 0.16 0.01 0.07 -0.04 7.69 7.89 1dc3A1 ASP 142 H 0.07 0.03 0.23 -0.55 8.40 8.18 1dc3A1 ASP 142 HA 0.06 0.29 0.77 -0.75 4.63 5.00 1dc3A1 ASP 142 HB2 0.02 0.13 0.24 -0.04 2.71 3.06 1dc3A1 ASP 142 HB3 0.03 0.11 0.13 -0.04 2.70 2.93 1dc3A1 ILE 143 H 0.08 0.06 -0.01 -0.55 8.25 7.83 1dc3A1 ILE 143 HA 0.04 0.27 1.01 -0.75 4.18 4.74 1dc3A1 ILE 143 HB 0.06 -0.07 0.15 -0.04 1.89 1.99 1dc3A1 ILE 143 HG12 0.05 0.10 -0.07 -0.04 1.49 1.53 1dc3A1 ILE 143 HG13 0.05 0.00 -0.19 -0.04 1.21 1.03 1dc3A1 ILE 143 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 1dc3A1 ILE 143 HD13 0.06 -0.04 -0.07 -0.04 0.88 0.78 1dc3A1 VAL 144 H 0.04 0.72 0.31 -0.55 8.24 8.76 1dc3A1 VAL 144 HA 0.13 0.18 0.86 -0.75 4.13 4.54 1dc3A1 VAL 144 HB 0.31 0.01 0.04 -0.04 2.12 2.43 1dc3A1 VAL 144 HG13 0.15 -0.01 -0.31 -0.04 0.97 0.76 1dc3A1 VAL 144 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 1dc3A1 SER 145 H 0.09 0.65 0.34 -0.55 8.46 9.00 1dc3A1 SER 145 HA 0.08 0.16 1.00 -0.75 4.49 4.97 1dc3A1 SER 145 HB2 0.06 -0.05 -0.01 -0.04 3.95 3.90 1dc3A1 SER 145 HB3 0.03 0.20 0.09 -0.04 3.93 4.21 1dc3A1 ASN 146 H 0.13 0.40 0.19 -0.55 8.53 8.70 1dc3A1 ASN 146 HA 0.13 0.34 0.88 -0.75 4.76 5.35 1dc3A1 ASN 146 HB2 0.00 0.05 -0.03 -0.04 2.88 2.86 1dc3A1 ASN 146 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 1dc3A1 ASN 146 HD21 -0.28 -0.06 -0.22 -0.04 7.03 6.43 1dc3A1 ASN 146 HD22 -1.00 -0.03 -0.12 -0.04 7.74 6.55 1dc3A1 ALA 147 H 0.12 0.02 -0.28 -0.55 8.40 7.71 1dc3A1 ALA 147 HA 0.08 -0.04 0.10 -0.75 4.34 3.73 1dc3A1 ALA 147 HB3 0.09 0.03 -0.16 -0.04 1.41 1.34 1dc3A1 SER 148 H 0.06 0.01 0.08 -0.55 8.46 8.06 1dc3A1 SER 148 HA -0.22 0.35 0.86 -0.75 4.49 4.72 1dc3A1 SER 148 HB2 -0.06 -0.09 0.13 -0.04 3.95 3.89 1dc3A1 SER 148 HB3 -0.06 0.15 0.05 -0.04 3.93 4.03 1dc3A1 CYS 149 H -0.27 0.22 0.14 -0.55 8.50 8.05 1dc3A1 CYS 149 HA 0.19 0.16 0.36 -0.75 4.58 4.54 1dc3A1 CYS 149 HB2 0.37 -0.02 0.02 -0.04 2.97 3.30 1dc3A1 CYS 149 HB3 0.02 0.24 0.21 -0.04 2.97 3.40 1dc3A1 THR 150 H 0.07 0.04 -0.20 -0.55 8.28 7.64 1dc3A1 THR 150 HA -0.45 0.17 0.34 -0.75 4.39 3.70 1dc3A1 THR 150 HB 0.01 -0.12 0.02 -0.04 4.32 4.18 1dc3A1 THR 150 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.03 1dc3A1 THR 151 H -0.02 0.03 -0.21 -0.55 8.28 7.53 1dc3A1 THR 151 HA -0.04 0.03 0.33 -0.75 4.39 3.95 1dc3A1 THR 151 HB 0.03 0.07 0.03 -0.04 4.32 4.41 1dc3A1 THR 151 HG23 0.01 0.04 -0.21 -0.04 1.22 1.02 1dc3A1 ASN 152 H 0.01 0.43 -0.37 -0.55 8.53 8.06 1dc3A1 ASN 152 HA 0.01 0.04 0.31 -0.75 4.76 4.36 1dc3A1 ASN 152 HB2 0.15 0.03 0.05 -0.04 2.88 3.06 1dc3A1 ASN 152 HB3 0.05 0.02 -0.04 -0.04 2.79 2.78 1dc3A1 ASN 152 HD21 0.19 0.38 -0.04 -0.04 7.03 7.52 1dc3A1 ASN 152 HD22 0.31 0.09 -0.18 -0.04 7.74 7.93 1dc3A1 CYS 153 H -0.22 0.13 -0.68 -0.55 8.50 7.18 1dc3A1 CYS 153 HA -0.13 0.27 0.59 -0.75 4.58 4.56 1dc3A1 CYS 153 HB2 -0.80 0.11 0.03 -0.04 2.97 2.26 1dc3A1 CYS 153 HB3 -0.71 -0.03 0.14 -0.04 2.97 2.32 1dc3A1 LEU 154 H -0.17 0.58 0.09 -0.55 8.37 8.32 1dc3A1 LEU 154 HA -0.06 0.04 0.36 -0.75 4.35 3.94 1dc3A1 LEU 154 HB2 -0.07 -0.05 -0.05 -0.04 1.64 1.43 1dc3A1 LEU 154 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.51 1dc3A1 LEU 154 HG -0.02 0.08 -0.43 -0.04 1.64 1.23 1dc3A1 LEU 154 HD13 -0.02 -0.00 -0.12 -0.04 0.93 0.75 1dc3A1 LEU 154 HD23 -0.02 -0.03 -0.31 -0.04 0.89 0.49 1dc3A1 ALA 155 H -0.05 0.59 -0.15 -0.55 8.40 8.24 1dc3A1 ALA 155 HA -0.01 0.00 0.29 -0.75 4.34 3.87 1dc3A1 ALA 155 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1dc3A1 PRO 156 HA -0.03 0.17 0.31 -0.51 4.44 4.38 1dc3A1 PRO 156 HB2 -0.02 -0.01 -0.08 -0.04 2.28 2.13 1dc3A1 PRO 156 HB3 -0.04 0.02 -0.02 -0.04 2.02 1.95 1dc3A1 PRO 156 HG2 -0.04 0.19 -0.04 -0.04 2.03 2.10 1dc3A1 PRO 156 HG3 -0.05 0.12 -0.06 -0.04 2.03 1.99 1dc3A1 PRO 156 HD2 -0.05 0.16 -0.70 -0.04 3.68 3.05 1dc3A1 PRO 156 HD3 -0.03 0.04 -0.22 -0.04 3.65 3.39 1dc3A1 LEU 157 H -0.01 0.36 -0.34 -0.55 8.37 7.84 1dc3A1 LEU 157 HA 0.01 0.02 0.31 -0.75 4.35 3.93 1dc3A1 LEU 157 HB2 0.05 0.04 -0.00 -0.04 1.64 1.68 1dc3A1 LEU 157 HB3 0.02 0.09 0.01 -0.04 1.64 1.71 1dc3A1 LEU 157 HG 0.07 -0.02 -0.30 -0.04 1.64 1.35 1dc3A1 LEU 157 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1dc3A1 LEU 157 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 1dc3A1 ALA 158 H -0.00 0.62 -0.21 -0.55 8.40 8.26 1dc3A1 ALA 158 HA 0.02 -0.03 0.35 -0.75 4.34 3.93 1dc3A1 ALA 158 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 1dc3A1 LYS 159 H -0.01 0.47 -0.42 -0.55 8.42 7.90 1dc3A1 LYS 159 HA -0.01 0.02 0.47 -0.75 4.32 4.05 1dc3A1 LYS 159 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.90 1dc3A1 LYS 159 HB3 -0.02 0.22 0.19 -0.04 1.79 2.14 1dc3A1 LYS 159 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 1dc3A1 LYS 159 HG3 -0.03 -0.12 -0.07 -0.04 1.46 1.20 1dc3A1 LYS 159 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.62 1dc3A1 LYS 159 HD3 -0.00 0.00 0.10 -0.04 1.68 1.74 1dc3A1 LYS 159 HE2 0.00 0.09 0.01 -0.04 2.99 3.05 1dc3A1 LYS 159 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 1dc3A1 VAL 160 H -0.02 0.43 -0.09 -0.55 8.24 8.00 1dc3A1 VAL 160 HA -0.07 0.07 0.40 -0.75 4.13 3.77 1dc3A1 VAL 160 HB -0.04 0.06 0.13 -0.04 2.12 2.22 1dc3A1 VAL 160 HG13 -0.09 -0.02 -0.28 -0.04 0.97 0.54 1dc3A1 VAL 160 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 1dc3A1 ILE 161 H 0.01 0.58 -0.08 -0.55 8.25 8.21 1dc3A1 ILE 161 HA 0.18 0.01 0.27 -0.75 4.18 3.88 1dc3A1 ILE 161 HB 0.07 0.05 0.02 -0.04 1.89 1.98 1dc3A1 ILE 161 HG12 0.05 0.26 0.01 -0.04 1.49 1.77 1dc3A1 ILE 161 HG13 0.09 -0.06 -0.11 -0.04 1.21 1.09 1dc3A1 ILE 161 HG23 0.18 -0.01 -0.25 -0.04 0.93 0.80 1dc3A1 ILE 161 HD13 0.11 -0.03 -0.10 -0.04 0.88 0.82 1dc3A1 ASN 162 H 0.01 0.61 -0.31 -0.55 8.53 8.29 1dc3A1 ASN 162 HA 0.04 -0.14 0.43 -0.75 4.76 4.34 1dc3A1 ASN 162 HB2 0.02 0.08 0.13 -0.04 2.88 3.06 1dc3A1 ASN 162 HB3 -0.00 0.07 0.17 -0.04 2.79 2.98 1dc3A1 ASN 162 HD21 0.00 0.02 -0.11 -0.04 7.03 6.90 1dc3A1 ASN 162 HD22 -0.00 0.02 -0.09 -0.04 7.74 7.63 1dc3A1 ASP 163 H -0.05 0.67 -0.09 -0.55 8.40 8.37 1dc3A1 ASP 163 HA -0.06 0.00 0.38 -0.75 4.63 4.19 1dc3A1 ASP 163 HB2 -0.09 0.15 0.20 -0.04 2.71 2.93 1dc3A1 ASP 163 HB3 -0.09 -0.07 0.01 -0.04 2.70 2.51 1dc3A1 ASN 164 H -0.28 0.31 -0.44 -0.55 8.53 7.58 1dc3A1 ASN 164 HA -0.37 0.13 0.77 -0.75 4.76 4.54 1dc3A1 ASN 164 HB2 -1.01 0.08 0.09 -0.04 2.88 1.99 1dc3A1 ASN 164 HB3 -1.86 -0.06 -0.07 -0.04 2.79 0.76 1dc3A1 ASN 164 HD21 -0.19 -0.08 -0.04 -0.04 7.03 6.68 1dc3A1 ASN 164 HD22 -0.25 0.52 0.07 -0.04 7.74 8.04 1dc3A1 PHE 165 H -0.26 0.41 0.07 -0.55 8.34 8.02 1dc3A1 PHE 165 HA -0.00 0.17 0.98 -0.75 4.62 5.02 1dc3A1 PHE 165 HB2 0.01 -0.01 -0.04 -0.04 3.15 3.07 1dc3A1 PHE 165 HB3 0.01 0.23 0.08 -0.04 3.06 3.33 1dc3A1 PHE 165 HD2 -0.01 0.11 -0.11 -0.04 7.28 7.23 1dc3A1 PHE 165 HE2 -0.04 -0.05 -0.12 -0.04 7.38 7.12 1dc3A1 PHE 165 HZ -0.07 0.06 -0.21 -0.04 7.32 7.06 1dc3A1 GLY 166 H 0.03 0.29 0.15 -0.55 8.43 8.36 1dc3A1 GLY 166 HA2 0.03 0.10 0.50 -0.51 4.01 4.13 1dc3A1 GLY 166 HA3 0.05 0.04 0.49 -0.51 4.01 4.08 1dc3A1 ILE 167 H 0.04 0.14 0.11 -0.55 8.25 7.99 1dc3A1 ILE 167 HA 0.07 0.14 0.70 -0.75 4.18 4.34 1dc3A1 ILE 167 HB 0.04 -0.00 0.07 -0.04 1.89 1.96 1dc3A1 ILE 167 HG12 0.06 -0.00 -0.17 -0.04 1.49 1.34 1dc3A1 ILE 167 HG13 0.08 -0.04 -0.32 -0.04 1.21 0.90 1dc3A1 ILE 167 HG23 0.04 0.03 -0.40 -0.04 0.93 0.56 1dc3A1 ILE 167 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 1dc3A1 ILE 168 H 0.06 0.57 0.35 -0.55 8.25 8.68 1dc3A1 ILE 168 HA 0.03 0.05 0.51 -0.75 4.18 4.02 1dc3A1 ILE 168 HB 0.05 -0.01 0.18 -0.04 1.89 2.07 1dc3A1 ILE 168 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1dc3A1 ILE 168 HG13 0.05 0.02 -0.17 -0.04 1.21 1.07 1dc3A1 ILE 168 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.82 1dc3A1 ILE 168 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1dc3A1 GLU 169 H 0.06 0.25 0.28 -0.55 8.60 8.65 1dc3A1 GLU 169 HA 0.03 0.35 0.69 -0.75 4.29 4.61 1dc3A1 GLU 169 HB2 0.04 -0.02 0.11 -0.04 2.09 2.18 1dc3A1 GLU 169 HB3 0.03 0.13 -0.01 -0.04 1.99 2.10 1dc3A1 GLU 169 HG2 0.04 -0.09 -0.05 -0.04 2.34 2.20 1dc3A1 GLU 169 HG3 0.07 -0.05 -0.09 -0.04 2.34 2.22 1dc3A1 GLY 170 H 0.04 0.60 0.41 -0.55 8.43 8.93 1dc3A1 GLY 170 HA2 0.07 0.23 0.84 -0.51 4.01 4.63 1dc3A1 GLY 170 HA3 0.04 -0.06 0.34 -0.51 4.01 3.81 1dc3A1 LEU 171 H 0.03 0.63 0.37 -0.55 8.37 8.86 1dc3A1 LEU 171 HA 0.01 0.34 1.13 -0.75 4.35 5.08 1dc3A1 LEU 171 HB2 0.04 -0.02 0.17 -0.04 1.64 1.80 1dc3A1 LEU 171 HB3 0.02 -0.00 0.07 -0.04 1.64 1.68 1dc3A1 LEU 171 HG 0.03 0.09 -0.16 -0.04 1.64 1.56 1dc3A1 LEU 171 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.87 1dc3A1 LEU 171 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1dc3A1 MET 172 H -0.00 0.43 0.35 -0.55 8.47 8.69 1dc3A1 MET 172 HA -0.01 0.37 1.31 -0.75 4.52 5.44 1dc3A1 MET 172 HB2 -0.01 -0.02 -0.03 -0.04 2.15 2.05 1dc3A1 MET 172 HB3 -0.01 -0.01 -0.09 -0.04 2.03 1.88 1dc3A1 MET 172 HG2 -0.01 -0.02 -0.18 -0.04 2.63 2.37 1dc3A1 MET 172 HG3 -0.01 -0.04 -0.14 -0.04 2.56 2.33 1dc3A1 MET 172 HE3 -0.01 -0.06 -0.26 -0.04 2.10 1.73 1dc3A1 THR 173 H -0.00 0.50 0.37 -0.55 8.28 8.59 1dc3A1 THR 173 HA -0.01 0.18 0.82 -0.75 4.39 4.62 1dc3A1 THR 173 HB 0.05 0.04 0.11 -0.04 4.32 4.47 1dc3A1 THR 173 HG23 0.19 -0.02 -0.23 -0.04 1.22 1.12 1dc3A1 THR 174 H 0.03 0.45 0.36 -0.55 8.28 8.56 1dc3A1 THR 174 HA 0.05 0.34 1.23 -0.75 4.39 5.25 1dc3A1 THR 174 HB 0.11 -0.04 -0.05 -0.04 4.32 4.30 1dc3A1 THR 174 HG23 0.10 -0.00 0.03 -0.04 1.22 1.31 1dc3A1 VAL 175 H 0.01 0.53 0.23 -0.55 8.24 8.46 1dc3A1 VAL 175 HA 0.15 0.26 0.88 -0.75 4.13 4.67 1dc3A1 VAL 175 HB -0.05 -0.05 0.24 -0.04 2.12 2.21 1dc3A1 VAL 175 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 1dc3A1 VAL 175 HG23 0.03 0.00 -0.05 -0.04 0.95 0.89 1dc3A1 HIS 176 H 0.18 0.47 0.17 -0.55 8.41 8.68 1dc3A1 HIS 176 HA -0.04 -0.03 0.80 -0.75 4.63 4.61 1dc3A1 HIS 176 HB2 0.04 -0.04 -0.04 -0.04 3.26 3.18 1dc3A1 HIS 176 HB3 0.03 0.06 -0.03 -0.04 3.20 3.21 1dc3A1 HIS 176 HD2 0.16 -0.07 -0.07 -0.04 6.97 6.95 1dc3A1 HIS 176 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1dc3A1 ALA 177 H -0.27 -0.05 0.04 -0.55 8.40 7.57 1dc3A1 ALA 177 HA 0.04 0.15 0.51 -0.75 4.34 4.29 1dc3A1 ALA 177 HB3 -0.04 0.06 -0.28 -0.04 1.41 1.12 1dc3A1 THR 178 H 0.05 0.44 0.34 -0.55 8.28 8.56 1dc3A1 THR 178 HA 0.07 -0.02 0.38 -0.75 4.39 4.06 1dc3A1 THR 178 HB 0.03 0.01 0.04 -0.04 4.32 4.35 1dc3A1 THR 178 HG23 0.03 -0.00 -0.07 -0.04 1.22 1.14 1dc3A1 THR 179 H 0.04 0.13 0.21 -0.55 8.28 8.12 1dc3A1 THR 179 HA 0.05 0.25 0.88 -0.75 4.39 4.81 1dc3A1 THR 179 HB 0.02 -0.14 0.18 -0.04 4.32 4.34 1dc3A1 THR 179 HG23 0.10 0.06 -0.09 -0.04 1.22 1.25 1dc3A1 ALA 180 H 0.02 0.11 0.17 -0.55 8.40 8.16 1dc3A1 ALA 180 HA 0.02 0.17 0.41 -0.75 4.34 4.18 1dc3A1 ALA 180 HB3 0.02 0.00 0.15 -0.04 1.41 1.53 1dc3A1 THR 181 H 0.01 -0.05 -0.35 -0.55 8.28 7.34 1dc3A1 THR 181 HA 0.01 0.15 0.56 -0.75 4.39 4.36 1dc3A1 THR 181 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1dc3A1 THR 181 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 1dc3A1 GLN 182 H 0.01 0.25 -0.27 -0.55 8.47 7.93 1dc3A1 GLN 182 HA 0.01 0.29 0.71 -0.75 4.36 4.62 1dc3A1 GLN 182 HB2 0.02 0.04 0.06 -0.04 2.15 2.23 1dc3A1 GLN 182 HB3 0.02 0.06 0.15 -0.04 2.02 2.20 1dc3A1 GLN 182 HG2 0.01 0.08 -0.04 -0.04 2.40 2.41 1dc3A1 GLN 182 HG3 0.01 -0.21 0.04 -0.04 2.39 2.19 1dc3A1 GLN 182 HE21 0.03 0.06 -0.05 -0.04 6.97 6.97 1dc3A1 GLN 182 HE22 0.02 0.15 0.02 -0.04 7.69 7.84 1dc3A1 LYS 183 H 0.01 0.30 0.11 -0.55 8.42 8.29 1dc3A1 LYS 183 HA 0.01 0.17 0.91 -0.75 4.32 4.65 1dc3A1 LYS 183 HB2 -0.00 0.13 -0.16 -0.04 1.87 1.80 1dc3A1 LYS 183 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.82 1dc3A1 LYS 183 HG2 0.00 0.02 -0.11 -0.04 1.46 1.34 1dc3A1 LYS 183 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1dc3A1 LYS 183 HD2 -0.01 -0.08 0.02 -0.04 1.69 1.58 1dc3A1 LYS 183 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 1dc3A1 LYS 183 HE2 0.01 0.13 -0.17 -0.04 2.99 2.91 1dc3A1 LYS 183 HE3 -0.01 0.20 -0.03 -0.04 2.99 3.11 1dc3A1 THR 184 H 0.01 0.17 0.17 -0.55 8.28 8.08 1dc3A1 THR 184 HA 0.01 0.05 0.54 -0.75 4.39 4.24 1dc3A1 THR 184 HB 0.01 0.01 0.03 -0.04 4.32 4.32 1dc3A1 THR 184 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 1dc3A1 VAL 185 H -0.00 0.24 0.04 -0.55 8.24 7.96 1dc3A1 VAL 185 HA -0.00 0.10 0.74 -0.75 4.13 4.21 1dc3A1 VAL 185 HB -0.01 0.03 0.05 -0.04 2.12 2.14 1dc3A1 VAL 185 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.79 1dc3A1 VAL 185 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 1dc3A1 ASP 186 H -0.01 0.07 0.13 -0.55 8.40 8.05 1dc3A1 ASP 186 HA -0.02 0.09 0.39 -0.75 4.63 4.34 1dc3A1 ASP 186 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.80 1dc3A1 ASP 186 HB3 -0.04 0.08 0.01 -0.04 2.70 2.70 1dc3A1 GLY 187 H -0.03 0.64 0.25 -0.55 8.43 8.74 1dc3A1 GLY 187 HA2 -0.04 0.12 0.90 -0.51 4.01 4.48 1dc3A1 GLY 187 HA3 -0.03 0.02 0.37 -0.51 4.01 3.86 1dc3A1 PRO 188 HA -0.20 0.05 0.62 -0.51 4.44 4.40 1dc3A1 PRO 188 HB2 -0.27 -0.04 0.00 -0.04 2.28 1.93 1dc3A1 PRO 188 HB3 -0.15 0.04 0.06 -0.04 2.02 1.93 1dc3A1 PRO 188 HG2 -0.01 0.03 0.13 -0.04 2.03 2.13 1dc3A1 PRO 188 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1dc3A1 PRO 188 HD2 -0.03 0.13 0.22 -0.04 3.68 3.95 1dc3A1 PRO 188 HD3 -0.04 0.13 0.24 -0.04 3.65 3.95 1dc3A1 SER 189 H -0.23 0.15 -0.01 -0.55 8.46 7.82 1dc3A1 SER 189 HA -0.02 0.12 0.56 -0.75 4.49 4.39 1dc3A1 SER 189 HB2 -0.01 0.12 -0.32 -0.04 3.95 3.69 1dc3A1 SER 189 HB3 0.04 0.11 0.06 -0.04 3.93 4.10 1dc3A1 HIS 190 H -0.33 0.21 -0.01 -0.55 8.41 7.74 1dc3A1 HIS 190 HA 0.23 0.06 0.29 -0.75 4.63 4.46 1dc3A1 HIS 190 HB2 0.07 -0.00 0.04 -0.04 3.26 3.33 1dc3A1 HIS 190 HB3 0.11 0.05 0.02 -0.04 3.20 3.34 1dc3A1 HIS 190 HD2 0.07 0.03 0.02 -0.04 6.97 7.04 1dc3A1 HIS 190 HE1 0.01 0.05 -0.02 -0.04 7.75 7.75 1dc3A1 LYS 191 H 0.16 0.08 -0.21 -0.55 8.42 7.90 1dc3A1 LYS 191 HA 0.07 0.18 0.71 -0.75 4.32 4.53 1dc3A1 LYS 191 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 1dc3A1 LYS 191 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 1dc3A1 LYS 191 HG2 0.07 0.04 -0.04 -0.04 1.46 1.49 1dc3A1 LYS 191 HG3 0.11 -0.09 -0.01 -0.04 1.46 1.43 1dc3A1 LYS 191 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1dc3A1 LYS 191 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1dc3A1 LYS 191 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1dc3A1 LYS 191 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.98 1dc3A1 ASP 192 H 0.15 0.45 -0.36 -0.55 8.40 8.10 1dc3A1 ASP 192 HA 0.02 0.09 0.72 -0.75 4.63 4.70 1dc3A1 ASP 192 HB2 0.02 0.08 -0.19 -0.04 2.71 2.58 1dc3A1 ASP 192 HB3 0.05 0.02 0.06 -0.04 2.70 2.78 1dc3A1 TRP 193 H 0.19 0.18 0.03 -0.55 7.97 7.82 1dc3A1 TRP 193 HA -0.04 0.10 0.36 -0.75 4.62 4.28 1dc3A1 TRP 193 HB2 -0.01 -0.05 0.15 -0.04 3.23 3.27 1dc3A1 TRP 193 HB3 -0.01 0.04 -0.01 -0.04 3.23 3.20 1dc3A1 TRP 193 HD1 -0.02 0.04 -0.13 -0.04 7.22 7.07 1dc3A1 TRP 193 HE1 0.02 0.06 0.02 -0.04 10.20 10.26 1dc3A1 TRP 193 HE3 -0.00 -0.01 0.00 -0.04 7.59 7.54 1dc3A1 TRP 193 HZ2 0.02 0.01 0.01 -0.04 7.44 7.43 1dc3A1 TRP 193 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1dc3A1 TRP 193 HH2 0.01 0.00 0.00 -0.04 7.19 7.16 1dc3A1 ARG 194 H 0.18 0.09 -0.06 -0.55 8.46 8.11 1dc3A1 ARG 194 HA 0.10 0.06 0.40 -0.75 4.34 4.16 1dc3A1 ARG 194 HB2 0.05 -0.02 0.08 -0.04 1.90 1.97 1dc3A1 ARG 194 HB3 0.06 0.08 0.04 -0.04 1.80 1.94 1dc3A1 ARG 194 HG2 0.11 -0.04 0.07 -0.04 1.67 1.77 1dc3A1 ARG 194 HG3 0.06 -0.06 0.09 -0.04 1.67 1.71 1dc3A1 ARG 194 HD2 0.03 0.28 0.10 -0.04 3.22 3.59 1dc3A1 ARG 194 HD3 0.06 -0.01 0.07 -0.04 3.22 3.30 1dc3A1 GLY 195 H 0.06 0.03 -0.30 -0.55 8.43 7.68 1dc3A1 GLY 195 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 1dc3A1 GLY 195 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 1dc3A1 GLY 196 H 0.05 0.41 -0.56 -0.55 8.43 7.78 1dc3A1 GLY 196 HA2 -0.00 0.07 0.47 -0.51 4.01 4.04 1dc3A1 GLY 196 HA3 -0.02 0.06 0.19 -0.51 4.01 3.73 1dc3A1 ARG 197 H 0.02 0.42 -0.07 -0.55 8.46 8.28 1dc3A1 ARG 197 HA -0.01 -0.10 0.39 -0.75 4.34 3.87 1dc3A1 ARG 197 HB2 0.03 0.11 0.01 -0.04 1.90 2.00 1dc3A1 ARG 197 HB3 0.01 -0.07 0.03 -0.04 1.80 1.74 1dc3A1 ARG 197 HG2 0.03 0.14 0.17 -0.04 1.67 1.98 1dc3A1 ARG 197 HG3 0.04 -0.04 0.06 -0.04 1.67 1.69 1dc3A1 ARG 197 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.10 1dc3A1 ARG 197 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1dc3A1 GLY 198 H -0.00 -0.01 0.06 -0.55 8.43 7.93 1dc3A1 GLY 198 HA2 0.00 0.07 -0.14 -0.51 4.01 3.43 1dc3A1 GLY 198 HA3 0.00 -0.05 0.24 -0.51 4.01 3.70 1dc3A1 ALA 199 H 0.01 0.72 0.22 -0.55 8.40 8.81 1dc3A1 ALA 199 HA 0.02 0.10 0.31 -0.75 4.34 4.02 1dc3A1 ALA 199 HB3 0.02 -0.04 0.06 -0.04 1.41 1.41 1dc3A1 SER 200 H 0.01 0.15 -0.07 -0.55 8.46 8.01 1dc3A1 SER 200 HA 0.01 0.10 0.47 -0.75 4.49 4.32 1dc3A1 SER 200 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1dc3A1 SER 200 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1dc3A1 GLN 201 H 0.01 0.17 -0.42 -0.55 8.47 7.68 1dc3A1 GLN 201 HA 0.01 0.18 0.81 -0.75 4.36 4.60 1dc3A1 GLN 201 HB2 0.01 0.03 -0.01 -0.04 2.15 2.14 1dc3A1 GLN 201 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 1dc3A1 GLN 201 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1dc3A1 GLN 201 HG3 0.01 -0.09 -0.08 -0.04 2.39 2.19 1dc3A1 GLN 201 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 1dc3A1 GLN 201 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 1dc3A1 ASN 202 H 0.02 0.31 -0.15 -0.55 8.53 8.16 1dc3A1 ASN 202 HA 0.02 0.22 1.12 -0.75 4.76 5.36 1dc3A1 ASN 202 HB2 0.03 0.04 -0.27 -0.04 2.88 2.64 1dc3A1 ASN 202 HB3 0.03 0.02 -0.05 -0.04 2.79 2.75 1dc3A1 ASN 202 HD21 0.01 -0.21 -0.10 -0.04 7.03 6.70 1dc3A1 ASN 202 HD22 0.02 0.68 -0.09 -0.04 7.74 8.30 1dc3A1 ILE 203 H 0.03 0.22 0.14 -0.55 8.25 8.09 1dc3A1 ILE 203 HA 0.05 0.21 0.66 -0.75 4.18 4.35 1dc3A1 ILE 203 HB 0.01 -0.03 0.20 -0.04 1.89 2.02 1dc3A1 ILE 203 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.39 1dc3A1 ILE 203 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 1dc3A1 ILE 203 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1dc3A1 ILE 203 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1dc3A1 ILE 204 H 0.11 0.70 0.14 -0.55 8.25 8.65 1dc3A1 ILE 204 HA 0.10 0.26 1.04 -0.75 4.18 4.81 1dc3A1 ILE 204 HB 0.06 -0.11 0.06 -0.04 1.89 1.86 1dc3A1 ILE 204 HG12 0.05 -0.02 -0.36 -0.04 1.49 1.12 1dc3A1 ILE 204 HG13 0.05 0.16 -0.33 -0.04 1.21 1.05 1dc3A1 ILE 204 HG23 0.05 0.03 -0.34 -0.04 0.93 0.63 1dc3A1 ILE 204 HD13 0.03 0.04 -0.24 -0.04 0.88 0.68 1dc3A1 PRO 205 HA -0.17 0.20 0.68 -0.51 4.44 4.64 1dc3A1 PRO 205 HB2 -0.02 -0.04 0.11 -0.04 2.28 2.29 1dc3A1 PRO 205 HB3 -0.14 0.04 0.14 -0.04 2.02 2.02 1dc3A1 PRO 205 HG2 0.11 0.02 0.11 -0.04 2.03 2.22 1dc3A1 PRO 205 HG3 0.33 0.04 0.07 -0.04 2.03 2.43 1dc3A1 PRO 205 HD2 0.08 0.04 0.23 -0.04 3.68 3.99 1dc3A1 PRO 205 HD3 0.15 0.36 0.23 -0.04 3.65 4.35 1dc3A1 SER 206 H -0.17 0.66 0.35 -0.55 8.46 8.76 1dc3A1 SER 206 HA -0.05 0.12 0.84 -0.75 4.49 4.65 1dc3A1 SER 206 HB2 -0.02 0.11 -0.15 -0.04 3.95 3.85 1dc3A1 SER 206 HB3 -0.06 -0.06 -0.07 -0.04 3.93 3.71 1dc3A1 SER 207 H -0.06 0.13 0.17 -0.55 8.46 8.16 1dc3A1 SER 207 HA -0.08 0.18 0.91 -0.75 4.49 4.75 1dc3A1 SER 207 HB2 -0.05 -0.00 0.13 -0.04 3.95 3.99 1dc3A1 SER 207 HB3 -0.05 0.01 0.05 -0.04 3.93 3.90 1dc3A1 THR 208 H -0.05 0.43 0.24 -0.55 8.28 8.35 1dc3A1 THR 208 HA -0.05 0.11 0.61 -0.75 4.39 4.30 1dc3A1 THR 208 HB -0.04 0.13 -0.50 -0.04 4.32 3.87 1dc3A1 THR 208 HG23 -0.03 0.02 -0.38 -0.04 1.22 0.79 1dc3A1 GLY 209 H -0.03 0.11 0.13 -0.55 8.43 8.10 1dc3A1 GLY 209 HA2 -0.02 0.26 0.76 -0.51 4.01 4.50 1dc3A1 GLY 209 HA3 -0.02 0.12 0.28 -0.51 4.01 3.88 1dc3A1 ALA 210 H -0.02 -0.01 -0.02 -0.55 8.40 7.80 1dc3A1 ALA 210 HA -0.01 -0.00 0.25 -0.75 4.34 3.81 1dc3A1 ALA 210 HB3 -0.02 0.02 -0.12 -0.04 1.41 1.24 1dc3A1 ALA 211 H -0.02 0.10 -0.31 -0.55 8.40 7.63 1dc3A1 ALA 211 HA -0.01 0.05 0.17 -0.75 4.34 3.79 1dc3A1 ALA 211 HB3 -0.01 0.02 -0.26 -0.04 1.41 1.13 1dc3A1 LYS 212 H -0.01 0.14 -0.06 -0.55 8.42 7.93 1dc3A1 LYS 212 HA -0.01 0.12 0.50 -0.75 4.32 4.18 1dc3A1 LYS 212 HB2 -0.01 0.02 0.16 -0.04 1.87 1.99 1dc3A1 LYS 212 HB3 -0.01 0.01 0.08 -0.04 1.79 1.82 1dc3A1 LYS 212 HG2 -0.01 0.03 0.12 -0.04 1.46 1.55 1dc3A1 LYS 212 HG3 -0.01 0.06 0.15 -0.04 1.46 1.62 1dc3A1 LYS 212 HD2 -0.02 -0.04 0.14 -0.04 1.69 1.73 1dc3A1 LYS 212 HD3 -0.02 -0.01 0.09 -0.04 1.68 1.70 1dc3A1 LYS 212 HE2 -0.01 0.04 0.06 -0.04 2.99 3.04 1dc3A1 LYS 212 HE3 -0.02 -0.00 0.08 -0.04 2.99 3.01 1dc3A1 ALA 213 H -0.01 0.52 -0.39 -0.55 8.40 7.97 1dc3A1 ALA 213 HA -0.01 0.11 0.47 -0.75 4.34 4.15 1dc3A1 ALA 213 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.27 1dc3A1 VAL 214 H -0.01 0.54 -0.14 -0.55 8.24 8.08 1dc3A1 VAL 214 HA -0.01 -0.02 0.37 -0.75 4.13 3.71 1dc3A1 VAL 214 HB -0.01 0.28 0.05 -0.04 2.12 2.40 1dc3A1 VAL 214 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1dc3A1 VAL 214 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 1dc3A1 GLY 215 H -0.01 0.24 -0.62 -0.55 8.43 7.50 1dc3A1 GLY 215 HA2 -0.00 0.12 0.05 -0.51 4.01 3.66 1dc3A1 GLY 215 HA3 -0.01 0.00 0.17 -0.51 4.01 3.66 1dc3A1 LYS 216 H -0.01 0.22 -0.66 -0.55 8.42 7.41 1dc3A1 LYS 216 HA -0.02 0.14 0.60 -0.75 4.32 4.28 1dc3A1 LYS 216 HB2 -0.03 0.08 0.11 -0.04 1.87 1.98 1dc3A1 LYS 216 HB3 -0.04 -0.02 0.01 -0.04 1.79 1.70 1dc3A1 LYS 216 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.36 1dc3A1 LYS 216 HG3 -0.02 0.10 0.07 -0.04 1.46 1.57 1dc3A1 LYS 216 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.54 1dc3A1 LYS 216 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 1dc3A1 LYS 216 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.92 1dc3A1 LYS 216 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.79 1dc3A1 VAL 217 H -0.02 0.26 -0.07 -0.55 8.24 7.86 1dc3A1 VAL 217 HA -0.05 0.15 0.52 -0.75 4.13 4.00 1dc3A1 VAL 217 HB 0.01 -0.08 -0.02 -0.04 2.12 1.98 1dc3A1 VAL 217 HG13 -0.02 0.06 -0.08 -0.04 0.97 0.89 1dc3A1 VAL 217 HG23 0.01 0.00 -0.20 -0.04 0.95 0.73 1dc3A1 LEU 218 H -0.00 0.52 -0.32 -0.55 8.37 8.03 1dc3A1 LEU 218 HA 0.01 0.19 0.72 -0.75 4.35 4.52 1dc3A1 LEU 218 HB2 0.00 0.09 0.11 -0.04 1.64 1.80 1dc3A1 LEU 218 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1dc3A1 LEU 218 HG 0.01 -0.14 -0.29 -0.04 1.64 1.18 1dc3A1 LEU 218 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 1dc3A1 LEU 218 HD23 0.01 0.04 -0.01 -0.04 0.89 0.89 1dc3A1 PRO 219 HA -0.00 0.41 0.44 -0.51 4.44 4.78 1dc3A1 PRO 219 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 1dc3A1 PRO 219 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1dc3A1 PRO 219 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 1dc3A1 PRO 219 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 1dc3A1 PRO 219 HD2 0.01 0.20 -0.05 -0.04 3.68 3.80 1dc3A1 PRO 219 HD3 -0.00 0.37 -0.42 -0.04 3.65 3.55 1dc3A1 GLU 220 H 0.00 0.10 -0.36 -0.55 8.60 7.81 1dc3A1 GLU 220 HA 0.00 0.06 0.37 -0.75 4.29 3.97 1dc3A1 GLU 220 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 1dc3A1 GLU 220 HB3 0.00 -0.02 0.06 -0.04 1.99 2.00 1dc3A1 GLU 220 HG2 0.00 0.06 -0.14 -0.04 2.34 2.22 1dc3A1 GLU 220 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 1dc3A1 LEU 221 H 0.00 0.63 -0.32 -0.55 8.37 8.14 1dc3A1 LEU 221 HA 0.01 0.21 0.71 -0.75 4.35 4.53 1dc3A1 LEU 221 HB2 0.00 0.20 -0.04 -0.04 1.64 1.76 1dc3A1 LEU 221 HB3 0.01 -0.15 -0.02 -0.04 1.64 1.43 1dc3A1 LEU 221 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 1dc3A1 LEU 221 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 1dc3A1 LEU 221 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1dc3A1 ASN 222 H 0.00 0.68 -0.17 -0.55 8.53 8.49 1dc3A1 ASN 222 HA -0.00 -0.17 0.45 -0.75 4.76 4.29 1dc3A1 ASN 222 HB2 -0.00 0.33 0.32 -0.04 2.88 3.49 1dc3A1 ASN 222 HB3 -0.00 -0.04 0.08 -0.04 2.79 2.79 1dc3A1 ASN 222 HD21 -0.01 -0.11 -0.06 -0.04 7.03 6.81 1dc3A1 ASN 222 HD22 -0.01 0.31 0.06 -0.04 7.74 8.06 1dc3A1 GLY 223 H -0.00 0.06 0.24 -0.55 8.43 8.18 1dc3A1 GLY 223 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.84 1dc3A1 GLY 223 HA3 0.00 0.07 0.43 -0.51 4.01 4.01 1dc3A1 LYS 224 H 0.01 0.57 -0.36 -0.55 8.42 8.08 1dc3A1 LYS 224 HA 0.01 0.17 0.89 -0.75 4.32 4.63 1dc3A1 LYS 224 HB2 0.01 0.18 0.02 -0.04 1.87 2.05 1dc3A1 LYS 224 HB3 0.02 -0.15 -0.05 -0.04 1.79 1.57 1dc3A1 LYS 224 HG2 0.02 0.23 0.17 -0.04 1.46 1.84 1dc3A1 LYS 224 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.30 1dc3A1 LYS 224 HD2 0.02 -0.14 0.06 -0.04 1.69 1.59 1dc3A1 LYS 224 HD3 0.02 0.17 0.14 -0.04 1.68 1.96 1dc3A1 LYS 224 HE2 0.01 -0.11 0.03 -0.04 2.99 2.89 1dc3A1 LYS 224 HE3 0.01 0.12 0.07 -0.04 2.99 3.14 1dc3A1 LEU 225 H 0.01 0.11 0.02 -0.55 8.37 7.96 1dc3A1 LEU 225 HA 0.01 0.47 1.06 -0.75 4.35 5.14 1dc3A1 LEU 225 HB2 0.00 0.01 -0.07 -0.04 1.64 1.54 1dc3A1 LEU 225 HB3 0.00 -0.13 -0.10 -0.04 1.64 1.38 1dc3A1 LEU 225 HG 0.01 0.09 -0.39 -0.04 1.64 1.31 1dc3A1 LEU 225 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.71 1dc3A1 LEU 225 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.67 1dc3A1 THR 226 H 0.00 0.54 0.38 -0.55 8.28 8.65 1dc3A1 THR 226 HA -0.01 -0.07 0.44 -0.75 4.39 3.99 1dc3A1 THR 226 HB -0.00 0.13 -0.21 -0.04 4.32 4.19 1dc3A1 THR 226 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 1dc3A1 GLY 227 H -0.02 0.27 0.25 -0.55 8.43 8.38 1dc3A1 GLY 227 HA2 -0.02 0.20 0.56 -0.51 4.01 4.23 1dc3A1 GLY 227 HA3 -0.02 -0.01 0.47 -0.51 4.01 3.94 1dc3A1 MET 228 H -0.06 0.44 0.34 -0.55 8.47 8.64 1dc3A1 MET 228 HA -0.09 0.04 0.77 -0.75 4.52 4.49 1dc3A1 MET 228 HB2 -0.22 0.10 0.32 -0.04 2.15 2.31 1dc3A1 MET 228 HB3 -0.12 0.03 0.09 -0.04 2.03 2.00 1dc3A1 MET 228 HG2 -0.14 0.03 -0.03 -0.04 2.63 2.45 1dc3A1 MET 228 HG3 -0.10 -0.04 0.04 -0.04 2.56 2.41 1dc3A1 MET 228 HE3 -0.72 0.03 0.02 -0.04 2.10 1.39 1dc3A1 ALA 229 H -0.20 0.79 0.40 -0.55 8.40 8.84 1dc3A1 ALA 229 HA -0.06 0.06 1.04 -0.75 4.34 4.63 1dc3A1 ALA 229 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.22 1dc3A1 PHE 230 H 0.13 0.66 0.37 -0.55 8.34 8.95 1dc3A1 PHE 230 HA 0.01 0.16 0.65 -0.75 4.62 4.69 1dc3A1 PHE 230 HB2 0.01 -0.05 0.10 -0.04 3.15 3.16 1dc3A1 PHE 230 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 1dc3A1 PHE 230 HD2 0.00 -0.02 -0.18 -0.04 7.28 7.04 1dc3A1 PHE 230 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.29 1dc3A1 PHE 230 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1dc3A1 ARG 231 H 0.13 0.71 0.16 -0.55 8.46 8.91 1dc3A1 ARG 231 HA 0.12 0.21 0.83 -0.75 4.34 4.75 1dc3A1 ARG 231 HB2 0.06 0.01 0.18 -0.04 1.90 2.11 1dc3A1 ARG 231 HB3 0.06 0.07 -0.04 -0.04 1.80 1.85 1dc3A1 ARG 231 HG2 0.02 -0.10 -0.08 -0.04 1.67 1.47 1dc3A1 ARG 231 HG3 0.01 -0.01 -0.04 -0.04 1.67 1.59 1dc3A1 ARG 231 HD2 0.06 0.05 -0.16 -0.04 3.22 3.13 1dc3A1 ARG 231 HD3 0.11 0.03 -0.10 -0.04 3.22 3.22 1dc3A1 VAL 232 H 0.09 0.57 0.28 -0.55 8.24 8.62 1dc3A1 VAL 232 HA 0.05 0.34 1.00 -0.75 4.13 4.76 1dc3A1 VAL 232 HB 0.03 0.05 -0.03 -0.04 2.12 2.13 1dc3A1 VAL 232 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1dc3A1 VAL 232 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1dc3A1 PRO 233 HA 0.03 0.06 0.54 -0.51 4.44 4.55 1dc3A1 PRO 233 HB2 0.01 -0.05 0.26 -0.04 2.28 2.47 1dc3A1 PRO 233 HB3 0.02 0.03 0.21 -0.04 2.02 2.24 1dc3A1 PRO 233 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 1dc3A1 PRO 233 HG3 0.01 0.13 -0.08 -0.04 2.03 2.05 1dc3A1 PRO 233 HD2 0.02 -0.03 0.10 -0.04 3.68 3.73 1dc3A1 PRO 233 HD3 0.02 0.41 0.17 -0.04 3.65 4.21 1dc3A1 THR 234 H 0.03 0.49 0.32 -0.55 8.28 8.57 1dc3A1 THR 234 HA 0.01 0.21 0.79 -0.75 4.39 4.65 1dc3A1 THR 234 HB 0.01 -0.00 0.08 -0.04 4.32 4.36 1dc3A1 THR 234 HG23 0.03 -0.00 -0.19 -0.04 1.22 1.01 1dc3A1 PRO 235 HA 0.01 0.14 0.55 -0.51 4.44 4.63 1dc3A1 PRO 235 HB2 -0.04 -0.00 -0.03 -0.04 2.28 2.17 1dc3A1 PRO 235 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 1dc3A1 PRO 235 HG2 -0.03 0.07 0.09 -0.04 2.03 2.11 1dc3A1 PRO 235 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 1dc3A1 PRO 235 HD2 -0.01 0.11 0.24 -0.04 3.68 3.97 1dc3A1 PRO 235 HD3 -0.00 0.20 0.22 -0.04 3.65 4.02 1dc3A1 ASN 236 H -0.01 0.26 -0.04 -0.55 8.53 8.19 1dc3A1 ASN 236 HA -0.02 0.06 0.47 -0.75 4.76 4.52 1dc3A1 ASN 236 HB2 -0.05 0.16 -0.38 -0.04 2.88 2.57 1dc3A1 ASN 236 HB3 -0.05 0.05 -0.09 -0.04 2.79 2.65 1dc3A1 ASN 236 HD21 0.19 -0.21 0.04 -0.04 7.03 7.01 1dc3A1 ASN 236 HD22 0.02 0.14 -0.05 -0.04 7.74 7.81 1dc3A1 VAL 237 H -0.06 -0.06 0.15 -0.55 8.24 7.71 1dc3A1 VAL 237 HA -0.07 -0.07 0.66 -0.75 4.13 3.90 1dc3A1 VAL 237 HB 0.05 0.12 0.44 -0.04 2.12 2.69 1dc3A1 VAL 237 HG13 0.19 0.07 -0.06 -0.04 0.97 1.12 1dc3A1 VAL 237 HG23 0.04 -0.02 -0.38 -0.04 0.95 0.55 1dc3A1 SER 238 H -0.50 0.49 0.43 -0.55 8.46 8.32 1dc3A1 SER 238 HA -0.20 0.37 1.05 -0.75 4.49 4.95 1dc3A1 SER 238 HB2 -1.66 -0.01 0.02 -0.04 3.95 2.25 1dc3A1 SER 238 HB3 -0.48 0.07 0.11 -0.04 3.93 3.59 1dc3A1 VAL 239 H -0.17 0.39 0.20 -0.55 8.24 8.11 1dc3A1 VAL 239 HA -0.15 0.21 0.82 -0.75 4.13 4.26 1dc3A1 VAL 239 HB -1.33 0.02 -0.23 -0.04 2.12 0.54 1dc3A1 VAL 239 HG13 -0.37 0.00 -0.00 -0.04 0.97 0.56 1dc3A1 VAL 239 HG23 -0.98 0.01 -0.27 -0.04 0.95 -0.33 1dc3A1 VAL 240 H -0.06 0.72 0.33 -0.55 8.24 8.67 1dc3A1 VAL 240 HA 0.00 0.19 1.21 -0.75 4.13 4.78 1dc3A1 VAL 240 HB -0.02 -0.03 -0.02 -0.04 2.12 2.01 1dc3A1 VAL 240 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.80 1dc3A1 VAL 240 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.72 1dc3A1 ASP 241 H -0.03 0.93 0.41 -0.55 8.40 9.15 1dc3A1 ASP 241 HA -0.10 0.22 0.83 -0.75 4.63 4.84 1dc3A1 ASP 241 HB2 -0.08 -0.02 -0.02 -0.04 2.71 2.55 1dc3A1 ASP 241 HB3 -0.02 -0.03 0.26 -0.04 2.70 2.87 1dc3A1 LEU 242 H -0.04 0.81 0.23 -0.55 8.37 8.82 1dc3A1 LEU 242 HA -0.02 0.14 1.02 -0.75 4.35 4.74 1dc3A1 LEU 242 HB2 -0.01 -0.08 -0.11 -0.04 1.64 1.41 1dc3A1 LEU 242 HB3 0.01 0.02 0.08 -0.04 1.64 1.71 1dc3A1 LEU 242 HG 0.01 0.01 -0.42 -0.04 1.64 1.20 1dc3A1 LEU 242 HD13 0.01 0.01 -0.25 -0.04 0.93 0.66 1dc3A1 LEU 242 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.70 1dc3A1 THR 243 H -0.02 0.58 0.31 -0.55 8.28 8.60 1dc3A1 THR 243 HA -0.15 0.30 1.09 -0.75 4.39 4.88 1dc3A1 THR 243 HB -0.03 0.04 0.30 -0.04 4.32 4.60 1dc3A1 THR 243 HG23 -0.29 -0.01 -0.10 -0.04 1.22 0.78 1dc3A1 VAL 244 H -0.09 0.57 0.38 -0.55 8.24 8.55 1dc3A1 VAL 244 HA 0.08 0.28 1.33 -0.75 4.13 5.07 1dc3A1 VAL 244 HB 0.07 0.08 -0.12 -0.04 2.12 2.10 1dc3A1 VAL 244 HG13 0.04 0.00 -0.21 -0.04 0.97 0.77 1dc3A1 VAL 244 HG23 0.03 -0.03 -0.11 -0.04 0.95 0.80 1dc3A1 ARG 245 H 0.13 0.60 0.39 -0.55 8.46 9.03 1dc3A1 ARG 245 HA 0.28 0.38 1.10 -0.75 4.34 5.35 1dc3A1 ARG 245 HB2 0.09 -0.14 0.25 -0.04 1.90 2.06 1dc3A1 ARG 245 HB3 0.08 0.09 0.14 -0.04 1.80 2.06 1dc3A1 ARG 245 HG2 0.15 -0.00 -0.01 -0.04 1.67 1.77 1dc3A1 ARG 245 HG3 0.22 -0.02 -0.04 -0.04 1.67 1.79 1dc3A1 ARG 245 HD2 -0.06 -0.03 -0.03 -0.04 3.22 3.05 1dc3A1 ARG 245 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 1dc3A1 LEU 246 H 0.10 0.31 0.16 -0.55 8.37 8.38 1dc3A1 LEU 246 HA 0.09 0.21 0.94 -0.75 4.35 4.83 1dc3A1 LEU 246 HB2 0.03 0.03 0.01 -0.04 1.64 1.66 1dc3A1 LEU 246 HB3 0.11 0.13 -0.01 -0.04 1.64 1.83 1dc3A1 LEU 246 HG 0.04 -0.10 -0.27 -0.04 1.64 1.27 1dc3A1 LEU 246 HD13 -0.19 0.01 -0.11 -0.04 0.93 0.59 1dc3A1 LEU 246 HD23 0.12 -0.01 -0.29 -0.04 0.89 0.67 1dc3A1 GLU 247 H 0.09 0.75 0.33 -0.55 8.60 9.21 1dc3A1 GLU 247 HA 0.04 -0.01 0.58 -0.75 4.29 4.15 1dc3A1 GLU 247 HB2 0.05 0.00 0.14 -0.04 2.09 2.24 1dc3A1 GLU 247 HB3 0.06 0.08 0.23 -0.04 1.99 2.31 1dc3A1 GLU 247 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1dc3A1 GLU 247 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 1dc3A1 LYS 248 H 0.12 0.69 0.31 -0.55 8.42 8.98 1dc3A1 LYS 248 HA 0.06 -0.00 0.70 -0.75 4.32 4.33 1dc3A1 LYS 248 HB2 0.19 0.02 0.26 -0.04 1.87 2.30 1dc3A1 LYS 248 HB3 0.13 0.01 0.08 -0.04 1.79 1.98 1dc3A1 LYS 248 HG2 0.05 -0.06 0.05 -0.04 1.46 1.47 1dc3A1 LYS 248 HG3 0.05 -0.05 -0.02 -0.04 1.46 1.40 1dc3A1 LYS 248 HD2 0.05 0.17 0.09 -0.04 1.69 1.96 1dc3A1 LYS 248 HD3 0.02 -0.06 0.02 -0.04 1.68 1.63 1dc3A1 LYS 248 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 1dc3A1 LYS 248 HE3 0.04 0.00 -0.09 -0.04 2.99 2.89 1dc3A1 ALA 249 H 0.04 0.05 0.15 -0.55 8.40 8.10 1dc3A1 ALA 249 HA 0.00 0.25 0.40 -0.75 4.34 4.24 1dc3A1 ALA 249 HB3 0.02 -0.04 0.05 -0.04 1.41 1.39 1dc3A1 ALA 250 H -0.09 0.63 0.29 -0.55 8.40 8.68 1dc3A1 ALA 250 HA -0.09 0.02 0.67 -0.75 4.34 4.18 1dc3A1 ALA 250 HB3 -0.71 0.03 -0.12 -0.04 1.41 0.57 1dc3A1 THR 251 H -0.04 0.14 0.12 -0.55 8.28 7.95 1dc3A1 THR 251 HA 0.01 0.12 0.44 -0.75 4.39 4.21 1dc3A1 THR 251 HB 0.04 0.01 0.14 -0.04 4.32 4.47 1dc3A1 THR 251 HG23 0.01 0.05 0.06 -0.04 1.22 1.30 1dc3A1 TYR 252 H 0.15 0.22 0.15 -0.55 8.29 8.25 1dc3A1 TYR 252 HA -0.02 0.15 0.37 -0.75 4.56 4.31 1dc3A1 TYR 252 HB2 0.01 0.04 0.12 -0.04 3.06 3.18 1dc3A1 TYR 252 HB3 0.03 0.02 0.04 -0.04 2.98 3.03 1dc3A1 TYR 252 HD2 0.05 -0.01 -0.09 -0.04 7.15 7.05 1dc3A1 TYR 252 HE2 0.10 0.08 -0.04 -0.04 6.85 6.94 1dc3A1 GLU 253 H 0.09 0.07 -0.25 -0.55 8.60 7.96 1dc3A1 GLU 253 HA 0.02 0.12 0.41 -0.75 4.29 4.08 1dc3A1 GLU 253 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1dc3A1 GLU 253 HB3 0.03 0.07 -0.03 -0.04 1.99 2.02 1dc3A1 GLU 253 HG2 0.10 -0.04 0.01 -0.04 2.34 2.37 1dc3A1 GLU 253 HG3 0.06 0.06 0.00 -0.04 2.34 2.42 1dc3A1 GLN 254 H -0.02 0.12 -0.40 -0.55 8.47 7.62 1dc3A1 GLN 254 HA 0.02 0.10 0.44 -0.75 4.36 4.16 1dc3A1 GLN 254 HB2 -0.08 0.11 0.05 -0.04 2.15 2.19 1dc3A1 GLN 254 HB3 0.12 0.09 -0.00 -0.04 2.02 2.19 1dc3A1 GLN 254 HG2 0.03 0.06 -0.01 -0.04 2.40 2.45 1dc3A1 GLN 254 HG3 0.01 -0.15 0.04 -0.04 2.39 2.25 1dc3A1 GLN 254 HE21 0.07 0.08 0.02 -0.04 6.97 7.10 1dc3A1 GLN 254 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 1dc3A1 ILE 255 H -0.15 0.35 -0.30 -0.55 8.25 7.61 1dc3A1 ILE 255 HA 0.07 0.10 0.45 -0.75 4.18 4.05 1dc3A1 ILE 255 HB -0.28 0.06 0.09 -0.04 1.89 1.72 1dc3A1 ILE 255 HG12 -0.56 0.01 -0.10 -0.04 1.49 0.80 1dc3A1 ILE 255 HG13 -0.47 0.04 -0.17 -0.04 1.21 0.57 1dc3A1 ILE 255 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.63 1dc3A1 ILE 255 HD13 -0.11 -0.01 -0.17 -0.04 0.88 0.56 1dc3A1 LYS 256 H -0.25 0.65 -0.04 -0.55 8.42 8.22 1dc3A1 LYS 256 HA -0.17 -0.00 0.37 -0.75 4.32 3.77 1dc3A1 LYS 256 HB2 -0.03 0.07 0.11 -0.04 1.87 1.99 1dc3A1 LYS 256 HB3 0.21 -0.04 -0.01 -0.04 1.79 1.90 1dc3A1 LYS 256 HG2 0.26 -0.06 0.05 -0.04 1.46 1.66 1dc3A1 LYS 256 HG3 -0.66 0.12 0.07 -0.04 1.46 0.95 1dc3A1 LYS 256 HD2 0.28 0.00 -0.05 -0.04 1.69 1.89 1dc3A1 LYS 256 HD3 0.16 -0.03 -0.14 -0.04 1.68 1.63 1dc3A1 LYS 256 HE2 0.11 -0.06 -0.04 -0.04 2.99 2.97 1dc3A1 LYS 256 HE3 0.13 0.02 -0.03 -0.04 2.99 3.07 1dc3A1 ALA 257 H -0.08 0.40 -0.43 -0.55 8.40 7.74 1dc3A1 ALA 257 HA -0.18 0.01 0.40 -0.75 4.34 3.82 1dc3A1 ALA 257 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1dc3A1 ALA 258 H -0.04 0.39 -0.29 -0.55 8.40 7.92 1dc3A1 ALA 258 HA -0.08 0.06 0.48 -0.75 4.34 4.04 1dc3A1 ALA 258 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1dc3A1 VAL 259 H -0.24 0.55 -0.13 -0.55 8.24 7.87 1dc3A1 VAL 259 HA -0.17 0.04 0.39 -0.75 4.13 3.64 1dc3A1 VAL 259 HB -0.61 0.08 0.13 -0.04 2.12 1.68 1dc3A1 VAL 259 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 1dc3A1 VAL 259 HG23 -0.60 0.03 -0.02 -0.04 0.95 0.32 1dc3A1 LYS 260 H -0.42 0.63 -0.07 -0.55 8.42 8.01 1dc3A1 LYS 260 HA -0.35 -0.02 0.29 -0.75 4.32 3.48 1dc3A1 LYS 260 HB2 -1.54 0.05 0.09 -0.04 1.87 0.43 1dc3A1 LYS 260 HB3 -0.46 0.08 0.04 -0.04 1.79 1.41 1dc3A1 LYS 260 HG2 -0.27 0.01 -0.13 -0.04 1.46 1.03 1dc3A1 LYS 260 HG3 -0.65 -0.05 -0.03 -0.04 1.46 0.68 1dc3A1 LYS 260 HD2 -0.38 -0.00 -0.08 -0.04 1.69 1.18 1dc3A1 LYS 260 HD3 -0.19 0.02 -0.09 -0.04 1.68 1.38 1dc3A1 LYS 260 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 1dc3A1 LYS 260 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1dc3A1 ALA 261 H -0.18 0.36 -0.57 -0.55 8.40 7.46 1dc3A1 ALA 261 HA -0.10 0.04 0.41 -0.75 4.34 3.95 1dc3A1 ALA 261 HB3 -0.09 0.06 0.08 -0.04 1.41 1.42 1dc3A1 ALA 262 H -0.10 0.46 -0.16 -0.55 8.40 8.05 1dc3A1 ALA 262 HA -0.06 -0.06 0.41 -0.75 4.34 3.89 1dc3A1 ALA 262 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 1dc3A1 ALA 263 H -0.05 0.54 -0.30 -0.55 8.40 8.05 1dc3A1 ALA 263 HA 0.00 0.10 0.20 -0.75 4.34 3.89 1dc3A1 ALA 263 HB3 0.06 -0.00 -0.17 -0.04 1.41 1.26 1dc3A1 GLU 264 H -0.04 0.32 -0.48 -0.55 8.60 7.86 1dc3A1 GLU 264 HA -0.00 0.13 0.81 -0.75 4.29 4.47 1dc3A1 GLU 264 HB2 -0.05 0.14 0.13 -0.04 2.09 2.28 1dc3A1 GLU 264 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.00 1dc3A1 GLU 264 HG2 0.00 -0.03 0.06 -0.04 2.34 2.32 1dc3A1 GLU 264 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.18 1dc3A1 GLY 265 H -0.03 0.18 -0.52 -0.55 8.43 7.51 1dc3A1 GLY 265 HA2 -0.02 0.20 0.86 -0.51 4.01 4.54 1dc3A1 GLY 265 HA3 -0.03 -0.02 0.37 -0.51 4.01 3.82 1dc3A1 GLU 266 H -0.03 0.14 0.17 -0.55 8.60 8.33 1dc3A1 GLU 266 HA -0.03 0.07 0.39 -0.75 4.29 3.97 1dc3A1 GLU 266 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 1dc3A1 GLU 266 HB3 -0.04 -0.02 0.18 -0.04 1.99 2.07 1dc3A1 GLU 266 HG2 -0.04 0.06 -0.51 -0.04 2.34 1.81 1dc3A1 GLU 266 HG3 -0.03 -0.02 -0.01 -0.04 2.34 2.24 1dc3A1 MET 267 H -0.03 0.58 -0.13 -0.55 8.47 8.34 1dc3A1 MET 267 HA -0.05 0.22 0.99 -0.75 4.52 4.92 1dc3A1 MET 267 HB2 -0.03 0.04 -0.12 -0.04 2.15 2.00 1dc3A1 MET 267 HB3 -0.04 -0.22 0.17 -0.04 2.03 1.90 1dc3A1 MET 267 HG2 -0.06 0.01 0.01 -0.04 2.63 2.55 1dc3A1 MET 267 HG3 -0.04 -0.04 -0.19 -0.04 2.56 2.24 1dc3A1 MET 267 HE3 -0.04 0.01 0.06 -0.04 2.10 2.09 1dc3A1 LYS 268 H -0.02 0.50 -0.25 -0.55 8.42 8.09 1dc3A1 LYS 268 HA -0.00 0.33 0.52 -0.75 4.32 4.41 1dc3A1 LYS 268 HB2 -0.01 0.02 -0.11 -0.04 1.87 1.73 1dc3A1 LYS 268 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1dc3A1 LYS 268 HG2 -0.00 -0.07 -0.15 -0.04 1.46 1.20 1dc3A1 LYS 268 HG3 0.01 0.05 0.12 -0.04 1.46 1.60 1dc3A1 LYS 268 HD2 -0.00 0.09 -0.05 -0.04 1.69 1.69 1dc3A1 LYS 268 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1dc3A1 LYS 268 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1dc3A1 LYS 268 HE3 0.00 0.03 0.05 -0.04 2.99 3.03 1dc3A1 GLY 269 H 0.01 0.20 0.17 -0.55 8.43 8.26 1dc3A1 GLY 269 HA2 0.00 -0.05 0.32 -0.51 4.01 3.77 1dc3A1 GLY 269 HA3 -0.02 0.16 0.56 -0.51 4.01 4.20 1dc3A1 VAL 270 H -0.03 0.55 -0.48 -0.55 8.24 7.73 1dc3A1 VAL 270 HA -0.04 0.05 0.84 -0.75 4.13 4.22 1dc3A1 VAL 270 HB -0.07 0.09 0.10 -0.04 2.12 2.21 1dc3A1 VAL 270 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.74 1dc3A1 VAL 270 HG23 -0.15 -0.02 -0.20 -0.04 0.95 0.53 1dc3A1 LEU 271 H -0.01 0.64 0.23 -0.55 8.37 8.68 1dc3A1 LEU 271 HA 0.04 0.26 0.94 -0.75 4.35 4.84 1dc3A1 LEU 271 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.55 1dc3A1 LEU 271 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1dc3A1 LEU 271 HG 0.06 0.09 -0.11 -0.04 1.64 1.65 1dc3A1 LEU 271 HD13 0.05 0.02 -0.03 -0.04 0.93 0.93 1dc3A1 LEU 271 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 1dc3A1 GLY 272 H 0.10 0.83 0.55 -0.55 8.43 9.37 1dc3A1 GLY 272 HA2 0.12 0.23 0.89 -0.51 4.01 4.74 1dc3A1 GLY 272 HA3 0.13 -0.04 0.30 -0.51 4.01 3.89 1dc3A1 TYR 273 H 0.21 0.31 0.17 -0.55 8.29 8.43 1dc3A1 TYR 273 HA 0.24 0.15 0.83 -0.75 4.56 5.03 1dc3A1 TYR 273 HB2 0.07 0.07 -0.27 -0.04 3.06 2.89 1dc3A1 TYR 273 HB3 0.07 0.03 0.00 -0.04 2.98 3.04 1dc3A1 TYR 273 HD2 0.09 -0.01 -0.12 -0.04 7.15 7.07 1dc3A1 TYR 273 HE2 0.14 -0.04 -0.05 -0.04 6.85 6.86 1dc3A1 THR 274 H -0.36 0.59 0.33 -0.55 8.28 8.29 1dc3A1 THR 274 HA -0.06 0.18 0.84 -0.75 4.39 4.59 1dc3A1 THR 274 HB 0.11 0.07 -0.17 -0.04 4.32 4.28 1dc3A1 THR 274 HG23 0.11 0.07 -0.06 -0.04 1.22 1.30 1dc3A1 GLU 275 H -0.04 0.19 0.19 -0.55 8.60 8.40 1dc3A1 GLU 275 HA -0.06 0.04 0.89 -0.75 4.29 4.40 1dc3A1 GLU 275 HB2 0.05 0.04 0.05 -0.04 2.09 2.19 1dc3A1 GLU 275 HB3 0.06 0.04 0.17 -0.04 1.99 2.21 1dc3A1 GLU 275 HG2 0.03 0.01 -0.06 -0.04 2.34 2.27 1dc3A1 GLU 275 HG3 0.09 -0.02 -0.24 -0.04 2.34 2.12 1dc3A1 ASP 276 H -0.01 -0.02 0.07 -0.55 8.40 7.89 1dc3A1 ASP 276 HA -0.00 0.20 0.63 -0.75 4.63 4.70 1dc3A1 ASP 276 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.69 1dc3A1 ASP 276 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 1dc3A1 ASP 277 H -0.01 0.17 0.08 -0.55 8.40 8.09 1dc3A1 ASP 277 HA 0.02 0.14 0.53 -0.75 4.63 4.57 1dc3A1 ASP 277 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.82 1dc3A1 ASP 277 HB3 -0.00 0.05 0.14 -0.04 2.70 2.84 1dc3A1 VAL 278 H 0.01 0.38 -0.23 -0.55 8.24 7.85 1dc3A1 VAL 278 HA -0.15 0.10 0.48 -0.75 4.13 3.81 1dc3A1 VAL 278 HB -0.41 0.04 0.01 -0.04 2.12 1.72 1dc3A1 VAL 278 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 1dc3A1 VAL 278 HG23 0.14 0.03 -0.14 -0.04 0.95 0.94 1dc3A1 VAL 279 H -0.30 0.13 0.17 -0.55 8.24 7.68 1dc3A1 VAL 279 HA -0.11 0.24 0.69 -0.75 4.13 4.20 1dc3A1 VAL 279 HB -0.07 -0.07 0.14 -0.04 2.12 2.07 1dc3A1 VAL 279 HG13 -0.01 0.05 -0.15 -0.04 0.97 0.82 1dc3A1 VAL 279 HG23 -0.14 -0.03 -0.04 -0.04 0.95 0.71 1dc3A1 SER 280 H -0.13 0.22 0.11 -0.55 8.46 8.11 1dc3A1 SER 280 HA -0.73 0.08 0.31 -0.75 4.49 3.40 1dc3A1 SER 280 HB2 0.12 0.11 0.07 -0.04 3.95 4.21 1dc3A1 SER 280 HB3 0.37 0.04 0.07 -0.04 3.93 4.37 1dc3A1 THR 281 H -0.13 0.12 -0.11 -0.55 8.28 7.61 1dc3A1 THR 281 HA -0.08 0.11 0.42 -0.75 4.39 4.09 1dc3A1 THR 281 HB -0.09 0.08 0.09 -0.04 4.32 4.35 1dc3A1 THR 281 HG23 -0.05 0.01 0.07 -0.04 1.22 1.21 1dc3A1 ASP 282 H -0.35 0.27 -0.50 -0.55 8.40 7.27 1dc3A1 ASP 282 HA -0.32 0.14 0.46 -0.75 4.63 4.15 1dc3A1 ASP 282 HB2 -0.80 0.17 0.09 -0.04 2.71 2.13 1dc3A1 ASP 282 HB3 -0.67 0.01 0.09 -0.04 2.70 2.08 1dc3A1 PHE 283 H -0.20 0.44 -0.47 -0.55 8.34 7.55 1dc3A1 PHE 283 HA -0.09 0.23 0.82 -0.75 4.62 4.82 1dc3A1 PHE 283 HB2 -0.15 0.11 0.00 -0.04 3.15 3.07 1dc3A1 PHE 283 HB3 -0.01 -0.13 0.07 -0.04 3.06 2.95 1dc3A1 PHE 283 HD2 -0.52 0.03 -0.10 -0.04 7.28 6.64 1dc3A1 PHE 283 HE2 -0.72 -0.01 -0.19 -0.04 7.38 6.42 1dc3A1 PHE 283 HZ -0.19 -0.03 -0.15 -0.04 7.32 6.91 1dc3A1 ASN 284 H -0.06 0.41 -0.20 -0.55 8.53 8.13 1dc3A1 ASN 284 HA 0.08 -0.11 0.55 -0.75 4.76 4.53 1dc3A1 ASN 284 HB2 -0.03 -0.02 0.17 -0.04 2.88 2.96 1dc3A1 ASN 284 HB3 -0.02 0.11 0.22 -0.04 2.79 3.06 1dc3A1 ASN 284 HD21 -0.19 0.51 0.12 -0.04 7.03 7.43 1dc3A1 ASN 284 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 1dc3A1 GLY 285 H 0.14 0.05 0.28 -0.55 8.43 8.36 1dc3A1 GLY 285 HA2 0.07 -0.02 0.28 -0.51 4.01 3.84 1dc3A1 GLY 285 HA3 0.06 0.27 0.78 -0.51 4.01 4.61 1dc3A1 GLU 286 H 0.12 0.45 -0.04 -0.55 8.60 8.58 1dc3A1 GLU 286 HA 0.09 0.03 0.38 -0.75 4.29 4.03 1dc3A1 GLU 286 HB2 0.27 0.01 0.12 -0.04 2.09 2.45 1dc3A1 GLU 286 HB3 0.19 -0.13 0.21 -0.04 1.99 2.23 1dc3A1 GLU 286 HG2 0.26 -0.05 -0.09 -0.04 2.34 2.42 1dc3A1 GLU 286 HG3 0.15 0.25 -0.26 -0.04 2.34 2.43 1dc3A1 VAL 287 H 0.06 0.11 0.19 -0.55 8.24 8.05 1dc3A1 VAL 287 HA 0.04 0.11 0.43 -0.75 4.13 3.96 1dc3A1 VAL 287 HB 0.03 -0.05 0.11 -0.04 2.12 2.16 1dc3A1 VAL 287 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1dc3A1 VAL 287 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 1dc3A1 CYS 288 H 0.08 -0.07 -0.04 -0.55 8.50 7.92 1dc3A1 CYS 288 HA 0.03 0.37 0.39 -0.75 4.58 4.61 1dc3A1 CYS 288 HB2 0.10 -0.13 -0.08 -0.04 2.97 2.82 1dc3A1 CYS 288 HB3 0.07 0.06 -0.34 -0.04 2.97 2.72 1dc3A1 THR 289 H 0.02 0.29 0.30 -0.55 8.28 8.34 1dc3A1 THR 289 HA 0.10 -0.06 0.46 -0.75 4.39 4.13 1dc3A1 THR 289 HB 0.01 0.08 -0.13 -0.04 4.32 4.24 1dc3A1 THR 289 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 1dc3A1 SER 290 H 0.05 0.41 -0.13 -0.55 8.46 8.23 1dc3A1 SER 290 HA 0.05 0.22 0.72 -0.75 4.49 4.73 1dc3A1 SER 290 HB2 -0.01 0.12 -0.12 -0.04 3.95 3.90 1dc3A1 SER 290 HB3 0.03 -0.11 0.13 -0.04 3.93 3.93 1dc3A1 VAL 291 H 0.05 0.58 0.06 -0.55 8.24 8.39 1dc3A1 VAL 291 HA 0.13 0.08 0.94 -0.75 4.13 4.53 1dc3A1 VAL 291 HB -0.22 -0.06 0.02 -0.04 2.12 1.82 1dc3A1 VAL 291 HG13 0.24 -0.01 -0.32 -0.04 0.97 0.84 1dc3A1 VAL 291 HG23 0.14 0.02 -0.22 -0.04 0.95 0.85 1dc3A1 PHE 292 H 0.28 0.59 0.10 -0.55 8.34 8.75 1dc3A1 PHE 292 HA 0.02 0.11 0.56 -0.75 4.62 4.56 1dc3A1 PHE 292 HB2 0.09 0.03 0.12 -0.04 3.15 3.35 1dc3A1 PHE 292 HB3 0.15 -0.00 0.25 -0.04 3.06 3.42 1dc3A1 PHE 292 HD2 0.02 -0.05 -0.08 -0.04 7.28 7.13 1dc3A1 PHE 292 HE2 0.06 -0.04 -0.05 -0.04 7.38 7.32 1dc3A1 PHE 292 HZ -0.17 0.01 -0.09 -0.04 7.32 7.03 1dc3A1 ASP 293 H -0.42 0.70 0.36 -0.55 8.40 8.49 1dc3A1 ASP 293 HA -0.05 0.11 0.79 -0.75 4.63 4.73 1dc3A1 ASP 293 HB2 0.24 0.02 0.01 -0.04 2.71 2.94 1dc3A1 ASP 293 HB3 -0.15 -0.00 0.19 -0.04 2.70 2.69 1dc3A1 ALA 294 H -0.25 0.70 0.27 -0.55 8.40 8.57 1dc3A1 ALA 294 HA -0.15 0.03 0.41 -0.75 4.34 3.87 1dc3A1 ALA 294 HB3 0.08 -0.01 0.15 -0.04 1.41 1.59 1dc3A1 LYS 295 H -0.01 0.09 -0.06 -0.55 8.42 7.89 1dc3A1 LYS 295 HA 0.06 0.13 0.47 -0.75 4.32 4.22 1dc3A1 LYS 295 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.78 1dc3A1 LYS 295 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 1dc3A1 LYS 295 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 1dc3A1 LYS 295 HG3 0.05 -0.07 0.02 -0.04 1.46 1.42 1dc3A1 LYS 295 HD2 0.02 0.37 -0.07 -0.04 1.69 1.98 1dc3A1 LYS 295 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 1dc3A1 LYS 295 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1dc3A1 LYS 295 HE3 0.03 0.04 0.06 -0.04 2.99 3.08 1dc3A1 ALA 296 H -0.04 0.05 -0.41 -0.55 8.40 7.45 1dc3A1 ALA 296 HA -0.02 0.13 0.58 -0.75 4.34 4.27 1dc3A1 ALA 296 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 1dc3A1 GLY 297 H -0.07 0.21 -0.05 -0.55 8.43 7.97 1dc3A1 GLY 297 HA2 -0.09 0.03 0.47 -0.51 4.01 3.91 1dc3A1 GLY 297 HA3 0.01 -0.04 0.44 -0.51 4.01 3.91 1dc3A1 ILE 298 H -0.13 0.44 0.36 -0.55 8.25 8.37 1dc3A1 ILE 298 HA -0.42 0.13 0.77 -0.75 4.18 3.91 1dc3A1 ILE 298 HB -0.15 0.16 -0.13 -0.04 1.89 1.73 1dc3A1 ILE 298 HG12 -0.09 -0.05 -0.17 -0.04 1.49 1.13 1dc3A1 ILE 298 HG13 -0.15 0.02 -0.04 -0.04 1.21 1.00 1dc3A1 ILE 298 HG23 -0.11 -0.02 -0.00 -0.04 0.93 0.75 1dc3A1 ILE 298 HD13 -0.10 0.01 0.02 -0.04 0.88 0.77 1dc3A1 ALA 299 H -0.24 0.21 0.19 -0.55 8.40 8.01 1dc3A1 ALA 299 HA -0.07 0.13 1.17 -0.75 4.34 4.82 1dc3A1 ALA 299 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1dc3A1 LEU 300 H -0.01 0.53 0.40 -0.55 8.37 8.74 1dc3A1 LEU 300 HA 0.01 0.10 0.67 -0.75 4.35 4.38 1dc3A1 LEU 300 HB2 0.09 -0.00 0.09 -0.04 1.64 1.78 1dc3A1 LEU 300 HB3 0.22 0.02 0.19 -0.04 1.64 2.04 1dc3A1 LEU 300 HG 0.09 -0.02 -0.14 -0.04 1.64 1.53 1dc3A1 LEU 300 HD13 0.05 0.00 0.06 -0.04 0.93 1.00 1dc3A1 LEU 300 HD23 0.20 -0.00 -0.02 -0.04 0.89 1.03 1dc3A1 ASN 301 H 0.08 0.41 0.32 -0.55 8.53 8.80 1dc3A1 ASN 301 HA 0.03 0.16 0.51 -0.75 4.76 4.71 1dc3A1 ASN 301 HB2 0.04 -0.08 0.17 -0.04 2.88 2.96 1dc3A1 ASN 301 HB3 0.04 0.18 0.00 -0.04 2.79 2.97 1dc3A1 ASN 301 HD21 0.08 0.06 -0.07 -0.04 7.03 7.06 1dc3A1 ASN 301 HD22 0.07 0.08 -0.17 -0.04 7.74 7.68 1dc3A1 ASP 302 H 0.03 0.20 0.11 -0.55 8.40 8.19 1dc3A1 ASP 302 HA 0.00 0.22 0.36 -0.75 4.63 4.46 1dc3A1 ASP 302 HB2 0.01 0.07 0.03 -0.04 2.71 2.79 1dc3A1 ASP 302 HB3 -0.01 -0.13 0.03 -0.04 2.70 2.55 1dc3A1 ASN 303 H 0.07 -0.03 -0.51 -0.55 8.53 7.51 1dc3A1 ASN 303 HA 0.04 0.26 0.87 -0.75 4.76 5.18 1dc3A1 ASN 303 HB2 0.04 -0.08 -0.00 -0.04 2.88 2.80 1dc3A1 ASN 303 HB3 0.05 0.13 0.20 -0.04 2.79 3.13 1dc3A1 ASN 303 HD21 0.03 -0.04 -0.27 -0.04 7.03 6.70 1dc3A1 ASN 303 HD22 0.04 0.68 -0.06 -0.04 7.74 8.37 1dc3A1 PHE 304 H 0.14 0.29 -0.02 -0.55 8.34 8.19 1dc3A1 PHE 304 HA 0.01 0.44 0.99 -0.75 4.62 5.30 1dc3A1 PHE 304 HB2 0.00 0.01 -0.16 -0.04 3.15 2.96 1dc3A1 PHE 304 HB3 -0.00 -0.17 0.19 -0.04 3.06 3.04 1dc3A1 PHE 304 HD2 0.00 0.04 0.00 -0.04 7.28 7.28 1dc3A1 PHE 304 HE2 0.00 -0.00 -0.12 -0.04 7.38 7.22 1dc3A1 PHE 304 HZ 0.00 -0.00 -0.07 -0.04 7.32 7.20 1dc3A1 VAL 305 H -0.13 0.60 0.34 -0.55 8.24 8.49 1dc3A1 VAL 305 HA -0.16 0.11 1.14 -0.75 4.13 4.47 1dc3A1 VAL 305 HB 0.06 0.04 -0.04 -0.04 2.12 2.15 1dc3A1 VAL 305 HG13 0.03 -0.06 -0.21 -0.04 0.97 0.70 1dc3A1 VAL 305 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1dc3A1 LYS 306 H -0.11 0.80 0.40 -0.55 8.42 8.96 1dc3A1 LYS 306 HA -0.12 0.23 0.92 -0.75 4.32 4.60 1dc3A1 LYS 306 HB2 -0.17 -0.01 0.04 -0.04 1.87 1.69 1dc3A1 LYS 306 HB3 -0.12 -0.02 0.28 -0.04 1.79 1.89 1dc3A1 LYS 306 HG2 -0.09 -0.03 -0.28 -0.04 1.46 1.02 1dc3A1 LYS 306 HG3 -0.09 -0.00 -0.16 -0.04 1.46 1.17 1dc3A1 LYS 306 HD2 -0.09 0.02 -0.04 -0.04 1.69 1.55 1dc3A1 LYS 306 HD3 -0.08 -0.01 -0.09 -0.04 1.68 1.46 1dc3A1 LYS 306 HE2 -0.11 -0.00 -0.05 -0.04 2.99 2.79 1dc3A1 LYS 306 HE3 -0.06 0.00 -0.05 -0.04 2.99 2.84 1dc3A1 LEU 307 H -0.02 0.88 0.34 -0.55 8.37 9.02 1dc3A1 LEU 307 HA 0.07 0.13 0.96 -0.75 4.35 4.76 1dc3A1 LEU 307 HB2 0.08 -0.03 0.06 -0.04 1.64 1.71 1dc3A1 LEU 307 HB3 0.25 -0.01 -0.04 -0.04 1.64 1.80 1dc3A1 LEU 307 HG 0.09 0.06 -0.21 -0.04 1.64 1.54 1dc3A1 LEU 307 HD13 0.16 -0.00 -0.13 -0.04 0.93 0.92 1dc3A1 LEU 307 HD23 0.33 0.03 -0.23 -0.04 0.89 0.98 1dc3A1 VAL 308 H -0.19 0.21 0.19 -0.55 8.24 7.90 1dc3A1 VAL 308 HA -0.19 0.44 1.14 -0.75 4.13 4.77 1dc3A1 VAL 308 HB -0.23 -0.01 0.08 -0.04 2.12 1.91 1dc3A1 VAL 308 HG13 -0.46 -0.01 -0.17 -0.04 0.97 0.29 1dc3A1 VAL 308 HG23 -0.16 0.02 -0.29 -0.04 0.95 0.48 1dc3A1 SER 309 H -0.24 0.53 0.28 -0.55 8.46 8.49 1dc3A1 SER 309 HA -0.13 0.22 0.83 -0.75 4.49 4.66 1dc3A1 SER 309 HB2 0.04 -0.02 -0.31 -0.04 3.95 3.63 1dc3A1 SER 309 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.78 1dc3A1 TRP 310 H 0.01 0.57 0.21 -0.55 7.97 8.22 1dc3A1 TRP 310 HA -0.10 0.17 0.80 -0.75 4.62 4.73 1dc3A1 TRP 310 HB2 -1.10 -0.00 0.03 -0.04 3.23 2.12 1dc3A1 TRP 310 HB3 -0.69 -0.01 0.04 -0.04 3.23 2.53 1dc3A1 TRP 310 HD1 -0.35 0.12 -0.08 -0.04 7.22 6.87 1dc3A1 TRP 310 HE1 -0.00 0.01 -0.15 -0.04 10.20 10.02 1dc3A1 TRP 310 HE3 -0.12 0.16 -0.10 -0.04 7.59 7.49 1dc3A1 TRP 310 HZ2 0.02 0.10 -0.15 -0.04 7.44 7.37 1dc3A1 TRP 310 HZ3 -0.02 0.05 -0.16 -0.04 7.13 6.96 1dc3A1 TRP 310 HH2 0.01 -0.02 -0.08 -0.04 7.19 7.06 1dc3A1 TYR 311 H 0.15 0.51 0.24 -0.55 8.29 8.64 1dc3A1 TYR 311 HA 0.04 0.13 0.33 -0.75 4.56 4.31 1dc3A1 TYR 311 HB2 0.04 0.04 -0.04 -0.04 3.06 3.06 1dc3A1 TYR 311 HB3 0.02 0.35 -0.09 -0.04 2.98 3.22 1dc3A1 TYR 311 HD2 -0.01 0.05 -0.36 -0.04 7.15 6.78 1dc3A1 TYR 311 HE2 -0.02 -0.09 -0.36 -0.04 6.85 6.34 1dc3A1 ASP 312 H 0.17 0.41 0.11 -0.55 8.40 8.54 1dc3A1 ASP 312 HA 0.04 0.01 0.79 -0.75 4.63 4.72 1dc3A1 ASP 312 HB2 0.14 0.38 0.31 -0.04 2.71 3.50 1dc3A1 ASP 312 HB3 0.13 0.22 0.35 -0.04 2.70 3.36 1dc3A1 ASN 313 H -0.13 0.14 0.17 -0.55 8.53 8.16 1dc3A1 ASN 313 HA 0.24 0.09 0.28 -0.75 4.76 4.62 1dc3A1 ASN 313 HB2 0.12 0.02 0.11 -0.04 2.88 3.09 1dc3A1 ASN 313 HB3 -0.14 0.01 0.07 -0.04 2.79 2.69 1dc3A1 ASN 313 HD21 0.02 0.17 -0.03 -0.04 7.03 7.15 1dc3A1 ASN 313 HD22 0.11 0.00 -0.08 -0.04 7.74 7.73 1dc3A1 GLU 314 H 0.11 -0.11 -0.77 -0.55 8.60 7.29 1dc3A1 GLU 314 HA 0.13 0.21 0.93 -0.75 4.29 4.81 1dc3A1 GLU 314 HB2 0.21 -0.08 0.08 -0.04 2.09 2.25 1dc3A1 GLU 314 HB3 0.14 0.12 -0.07 -0.04 1.99 2.14 1dc3A1 GLU 314 HG2 0.10 -0.02 -0.06 -0.04 2.34 2.32 1dc3A1 GLU 314 HG3 0.10 -0.05 -0.17 -0.04 2.34 2.18 1dc3A1 THR 315 H 0.10 -0.00 0.06 -0.55 8.28 7.89 1dc3A1 THR 315 HA -0.02 0.11 0.33 -0.75 4.39 4.06 1dc3A1 THR 315 HB 0.06 0.05 -0.05 -0.04 4.32 4.34 1dc3A1 THR 315 HG23 -0.02 0.08 -0.22 -0.04 1.22 1.01 1dc3A1 GLY 316 H 0.12 0.21 -0.00 -0.55 8.43 8.21 1dc3A1 GLY 316 HA2 0.07 0.25 0.46 -0.51 4.01 4.27 1dc3A1 GLY 316 HA3 0.12 0.05 0.19 -0.51 4.01 3.86 1dc3A1 TYR 317 H 0.26 0.12 -0.22 -0.55 8.29 7.89 1dc3A1 TYR 317 HA 0.05 0.07 0.33 -0.75 4.56 4.26 1dc3A1 TYR 317 HB2 0.10 -0.08 0.03 -0.04 3.06 3.07 1dc3A1 TYR 317 HB3 0.08 0.09 0.01 -0.04 2.98 3.12 1dc3A1 TYR 317 HD2 0.05 0.00 -0.24 -0.04 7.15 6.93 1dc3A1 TYR 317 HE2 0.05 0.12 -0.37 -0.04 6.85 6.61 1dc3A1 SER 318 H 0.18 0.49 -0.25 -0.55 8.46 8.33 1dc3A1 SER 318 HA 0.03 -0.04 0.28 -0.75 4.49 4.00 1dc3A1 SER 318 HB2 0.05 0.13 0.03 -0.04 3.95 4.12 1dc3A1 SER 318 HB3 0.03 0.04 -0.30 -0.04 3.93 3.66 1dc3A1 ASN 319 H 0.01 0.42 -0.44 -0.55 8.53 7.97 1dc3A1 ASN 319 HA -0.02 0.04 0.48 -0.75 4.76 4.50 1dc3A1 ASN 319 HB2 0.00 0.24 0.29 -0.04 2.88 3.36 1dc3A1 ASN 319 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 1dc3A1 ASN 319 HD21 -0.01 -0.09 0.01 -0.04 7.03 6.90 1dc3A1 ASN 319 HD22 0.00 0.69 0.14 -0.04 7.74 8.53 1dc3A1 LYS 320 H -0.07 0.55 0.01 -0.55 8.42 8.35 1dc3A1 LYS 320 HA -0.05 0.01 0.45 -0.75 4.32 3.98 1dc3A1 LYS 320 HB2 -0.12 0.12 0.19 -0.04 1.87 2.02 1dc3A1 LYS 320 HB3 -0.10 -0.09 0.04 -0.04 1.79 1.60 1dc3A1 LYS 320 HG2 -0.09 -0.02 0.07 -0.04 1.46 1.38 1dc3A1 LYS 320 HG3 -0.16 -0.09 0.08 -0.04 1.46 1.26 1dc3A1 LYS 320 HD2 -0.05 -0.13 -0.05 -0.04 1.69 1.43 1dc3A1 LYS 320 HD3 -0.03 0.15 0.09 -0.04 1.68 1.86 1dc3A1 LYS 320 HE2 -0.07 -0.11 0.11 -0.04 2.99 2.88 1dc3A1 LYS 320 HE3 -0.10 -0.08 -0.04 -0.04 2.99 2.73 1dc3A1 VAL 321 H -0.20 0.50 -0.35 -0.55 8.24 7.65 1dc3A1 VAL 321 HA -0.14 0.02 0.38 -0.75 4.13 3.64 1dc3A1 VAL 321 HB -0.10 0.26 0.09 -0.04 2.12 2.33 1dc3A1 VAL 321 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 1dc3A1 VAL 321 HG23 -0.39 0.03 -0.09 -0.04 0.95 0.46 1dc3A1 LEU 322 H -0.05 0.42 -0.24 -0.55 8.37 7.96 1dc3A1 LEU 322 HA -0.03 0.02 0.37 -0.75 4.35 3.95 1dc3A1 LEU 322 HB2 -0.03 0.23 0.11 -0.04 1.64 1.91 1dc3A1 LEU 322 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.53 1dc3A1 LEU 322 HG -0.03 0.05 0.08 -0.04 1.64 1.71 1dc3A1 LEU 322 HD13 -0.03 0.03 -0.06 -0.04 0.93 0.83 1dc3A1 LEU 322 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 1dc3A1 ASP 323 H -0.00 0.33 -0.28 -0.55 8.40 7.89 1dc3A1 ASP 323 HA 0.05 0.06 0.43 -0.75 4.63 4.41 1dc3A1 ASP 323 HB2 0.03 0.08 0.22 -0.04 2.71 3.01 1dc3A1 ASP 323 HB3 0.10 -0.07 -0.02 -0.04 2.70 2.67 1dc3A1 LEU 324 H 0.09 0.50 -0.34 -0.55 8.37 8.08 1dc3A1 LEU 324 HA -0.19 -0.01 0.46 -0.75 4.35 3.86 1dc3A1 LEU 324 HB2 0.17 -0.00 0.07 -0.04 1.64 1.84 1dc3A1 LEU 324 HB3 -0.02 0.20 0.07 -0.04 1.64 1.85 1dc3A1 LEU 324 HG -0.19 0.01 -0.22 -0.04 1.64 1.21 1dc3A1 LEU 324 HD13 -0.69 -0.04 0.01 -0.04 0.93 0.17 1dc3A1 LEU 324 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1dc3A1 ILE 325 H -0.03 0.27 -0.41 -0.55 8.25 7.52 1dc3A1 ILE 325 HA -0.11 0.05 0.35 -0.75 4.18 3.71 1dc3A1 ILE 325 HB -0.05 0.09 0.11 -0.04 1.89 2.00 1dc3A1 ILE 325 HG12 -0.09 -0.06 -0.18 -0.04 1.49 1.12 1dc3A1 ILE 325 HG13 -0.08 -0.02 -0.15 -0.04 1.21 0.92 1dc3A1 ILE 325 HG23 -0.07 -0.00 -0.28 -0.04 0.93 0.54 1dc3A1 ILE 325 HD13 -0.06 -0.01 -0.23 -0.04 0.88 0.54 1dc3A1 ALA 326 H -0.01 0.45 -0.20 -0.55 8.40 8.10 1dc3A1 ALA 326 HA -0.03 0.08 0.36 -0.75 4.34 4.00 1dc3A1 ALA 326 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1dc3A1 HIS 327 H 0.06 0.41 -0.27 -0.55 8.41 8.06 1dc3A1 HIS 327 HA -0.05 0.03 0.33 -0.75 4.63 4.18 1dc3A1 HIS 327 HB2 -0.04 0.13 0.15 -0.04 3.26 3.46 1dc3A1 HIS 327 HB3 -0.51 -0.03 0.15 -0.04 3.20 2.77 1dc3A1 HIS 327 HD2 -0.79 -0.04 -0.04 -0.04 6.97 6.04 1dc3A1 HIS 327 HE1 0.06 -0.03 -0.09 -0.04 7.75 7.64 1dc3A1 ILE 328 H -0.35 0.48 -0.08 -0.55 8.25 7.75 1dc3A1 ILE 328 HA -0.43 -0.01 0.26 -0.75 4.18 3.24 1dc3A1 ILE 328 HB -0.44 0.03 0.06 -0.04 1.89 1.50 1dc3A1 ILE 328 HG12 -0.25 0.21 0.05 -0.04 1.49 1.46 1dc3A1 ILE 328 HG13 -0.17 0.12 -0.45 -0.04 1.21 0.67 1dc3A1 ILE 328 HG23 -1.05 0.01 0.02 -0.04 0.93 -0.13 1dc3A1 ILE 328 HD13 -0.15 -0.05 -0.15 -0.04 0.88 0.49 1dc3A1 SER 329 H -0.12 0.14 -1.26 -0.55 8.46 6.68 1dc3A1 SER 329 HA -0.05 0.10 0.81 -0.75 4.49 4.60 1dc3A1 SER 329 HB2 -0.06 0.10 0.06 -0.04 3.95 4.01 1dc3A1 SER 329 HB3 -0.05 -0.10 0.03 -0.04 3.93 3.77 1dc3A1 LYS 330 H -0.10 0.47 0.05 -0.55 8.42 8.28 1dc3A1 LYS 330 HA -0.04 0.01 0.19 -0.75 4.32 3.72 1dc3A1 LYS 330 HB2 -0.14 0.30 0.25 -0.04 1.87 2.24 1dc3A1 LYS 330 HB3 -0.09 -0.08 0.07 -0.04 1.79 1.65 1dc3A1 LYS 330 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.38 1dc3A1 LYS 330 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 1dc3A1 LYS 330 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.63 1dc3A1 LYS 330 HD3 0.08 -0.00 -0.03 -0.04 1.68 1.68 1dc3A1 LYS 330 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1dc3A1 LYS 330 HE3 0.13 -0.07 -0.01 -0.04 2.99 3.00