============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 5 0.900 29.521 12.339 14.978 -99.200 -91.000 HIS 10 0.900 31.196 18.805 28.231 -99.200 -91.000 PHE 11 1.000 38.793 21.481 23.246 -99.200 -91.000 TYR 19 0.840 33.216 17.649 35.938 -99.200 -91.000 PHE 21 1.000 38.221 14.551 39.056 -99.200 -91.000 TYR 60 0.840 33.013 28.935 22.830 -99.200 -91.000 TYR 72 0.840 42.009 14.700 9.222 -99.200 -91.000 TYR 75 0.840 31.747 19.869 7.021 -99.200 -91.000 HIS 81 0.900 27.631 21.408 29.479 -99.200 -91.000 PHE 87 1.000 29.789 26.440 17.830 -99.200 -91.000 TYR 90 0.840 36.732 33.357 21.129 -99.200 -91.000 PHE 112 1.000 31.821 13.841 1.744 -99.200 -91.000 PHE 118 1.000 27.497 18.491 9.318 -99.200 -91.000 TRP 130 1.040 12.374 25.213 20.764 -99.200 -91.000 TRP6 130 1.020 10.406 24.233 21.673 -99.200 -91.000 TRP 138 1.040 18.648 25.079 5.995 -99.200 -91.000 TRP6 138 1.020 19.770 23.153 6.784 -99.200 -91.000 PHE 144 1.000 9.430 19.447 -2.274 -99.200 -91.000 PHE 154 1.000 26.719 14.037 10.928 -99.200 -91.000 HIS 156 0.900 25.064 18.398 22.504 -99.200 -91.000 HIS 157 0.900 20.182 19.426 23.208 -99.200 -91.000 HIS 176 0.900 6.503 17.548 18.873 -99.200 -91.000 PHE 185 1.000 10.521 15.408 3.351 -99.200 -91.000 PHE 192 1.000 25.080 8.501 12.692 -99.200 -91.000 HIS 195 0.900 22.018 16.563 26.029 -99.200 -91.000 HIS 197 0.900 29.409 13.660 27.715 -99.200 -91.000 TYR 204 0.840 9.828 7.268 14.697 -99.200 -91.000 HIS 217 0.900 33.190 14.645 30.685 -99.200 -91.000 TYR 221 0.840 20.075 3.419 29.168 -99.200 -91.000 HIS 223 0.900 14.268 2.038 32.587 -99.200 -91.000 TYR 229 0.840 26.301 7.640 40.386 -99.200 -91.000 TYR 230 0.840 32.026 13.289 36.633 -99.200 -91.000 HIS 240 0.900 29.183 8.582 11.297 -99.200 -91.000 TRP 247 1.040 26.343 6.733 7.535 -99.200 -91.000 TRP6 247 1.020 26.627 8.987 6.808 -99.200 -91.000 TYR 250 0.840 35.019 2.219 10.854 -99.200 -91.000 HIS 252 0.900 40.090 5.132 15.708 -99.200 -91.000 HIS 256 0.900 47.075 6.779 23.686 -99.200 -91.000 TYR 257 0.840 44.084 0.074 20.974 -99.200 -91.000 TRP 261 1.040 50.522 -8.606 19.799 -99.200 -91.000 TRP6 261 1.020 48.750 -7.742 21.152 -99.200 -91.000 TYR 263 0.840 43.971 -16.502 13.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d03A1 MET 1 HA -0.31 -0.06 0.23 -0.75 4.52 3.62 3d03A1 MET 1 HB2 -0.32 -0.05 0.05 -0.04 2.15 1.79 3d03A1 MET 1 HB3 -0.34 -0.11 0.07 -0.04 2.03 1.61 3d03A1 MET 1 HG2 -0.67 0.04 -0.36 -0.04 2.63 1.61 3d03A1 MET 1 HG3 -1.94 0.00 -0.11 -0.04 2.56 0.47 3d03A1 MET 1 HE3 -1.18 -0.01 -0.35 -0.04 2.10 0.52 3d03A1 LEU 2 H -0.22 0.16 0.15 -0.55 8.37 7.92 3d03A1 LEU 2 HA -0.20 0.35 0.73 -0.75 4.35 4.48 3d03A1 LEU 2 HB2 -0.07 0.06 0.00 -0.04 1.64 1.60 3d03A1 LEU 2 HB3 -0.07 -0.05 0.14 -0.04 1.64 1.62 3d03A1 LEU 2 HG -0.13 -0.06 -0.29 -0.04 1.64 1.12 3d03A1 LEU 2 HD13 -0.08 0.03 -0.06 -0.04 0.93 0.78 3d03A1 LEU 2 HD23 -0.03 0.00 -0.33 -0.04 0.89 0.49 3d03A1 LEU 3 H -0.20 0.62 0.29 -0.55 8.37 8.53 3d03A1 LEU 3 HA -0.10 0.26 0.95 -0.75 4.35 4.70 3d03A1 LEU 3 HB2 -0.04 -0.00 0.11 -0.04 1.64 1.66 3d03A1 LEU 3 HB3 0.06 0.01 -0.16 -0.04 1.64 1.51 3d03A1 LEU 3 HG 0.03 0.01 -0.16 -0.04 1.64 1.47 3d03A1 LEU 3 HD13 -0.22 -0.01 -0.22 -0.04 0.93 0.45 3d03A1 LEU 3 HD23 0.12 -0.00 -0.17 -0.04 0.89 0.80 3d03A1 ALA 4 H -0.15 0.54 0.36 -0.55 8.40 8.61 3d03A1 ALA 4 HA -0.19 0.17 0.95 -0.75 4.34 4.52 3d03A1 ALA 4 HB3 -0.23 0.01 0.12 -0.04 1.41 1.27 3d03A1 HIS 5 H -0.07 0.68 0.26 -0.55 8.41 8.73 3d03A1 HIS 5 HA 0.00 0.16 1.01 -0.75 4.63 5.04 3d03A1 HIS 5 HB2 0.19 -0.04 -0.15 -0.04 3.26 3.22 3d03A1 HIS 5 HB3 -0.10 0.06 0.15 -0.04 3.20 3.26 3d03A1 HIS 5 HD2 0.08 0.30 -0.01 -0.04 6.97 7.30 3d03A1 HIS 5 HE1 0.46 -0.01 -0.24 -0.04 7.75 7.91 3d03A1 ILE 6 H 0.16 0.69 0.32 -0.55 8.25 8.88 3d03A1 ILE 6 HA -0.07 0.24 0.90 -0.75 4.18 4.50 3d03A1 ILE 6 HB -0.02 -0.07 0.07 -0.04 1.89 1.83 3d03A1 ILE 6 HG12 0.03 0.09 -0.03 -0.04 1.49 1.54 3d03A1 ILE 6 HG13 0.05 -0.12 -0.14 -0.04 1.21 0.96 3d03A1 ILE 6 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 3d03A1 ILE 6 HD13 0.02 -0.00 -0.11 -0.04 0.88 0.75 3d03A1 SER 7 H -0.06 0.35 0.15 -0.55 8.46 8.36 3d03A1 SER 7 HA 0.07 -0.06 0.82 -0.75 4.49 4.56 3d03A1 SER 7 HB2 -0.06 0.08 -0.48 -0.04 3.95 3.44 3d03A1 SER 7 HB3 -0.09 0.17 -0.17 -0.04 3.93 3.80 3d03A1 ASP 8 H 0.03 0.46 0.06 -0.55 8.40 8.40 3d03A1 ASP 8 HA -0.08 0.14 0.49 -0.75 4.63 4.43 3d03A1 ASP 8 HB2 -0.46 0.09 -0.18 -0.04 2.71 2.11 3d03A1 ASP 8 HB3 -0.25 0.03 0.15 -0.04 2.70 2.59 3d03A1 THR 9 H -0.09 0.06 -0.11 -0.55 8.28 7.60 3d03A1 THR 9 HA -0.21 0.07 0.48 -0.75 4.39 3.98 3d03A1 THR 9 HB -0.97 -0.02 0.00 -0.04 4.32 3.29 3d03A1 THR 9 HG23 -0.08 0.01 -0.10 -0.04 1.22 1.00 3d03A1 HIS 10 H -0.25 0.51 -0.12 -0.55 8.41 8.00 3d03A1 HIS 10 HA -0.07 -0.07 -0.29 -0.75 4.63 3.45 3d03A1 HIS 10 HB2 -0.01 0.12 -0.30 -0.04 3.26 3.04 3d03A1 HIS 10 HB3 -0.12 -0.12 0.09 -0.04 3.20 3.01 3d03A1 HIS 10 HD2 -0.01 0.26 -0.15 -0.04 6.97 7.02 3d03A1 HIS 10 HE1 -1.34 0.00 0.03 -0.04 7.75 6.40 3d03A1 PHE 11 H -0.06 0.50 -0.07 -0.55 8.34 8.16 3d03A1 PHE 11 HA -0.06 0.05 0.31 -0.75 4.62 4.16 3d03A1 PHE 11 HB2 -0.14 -0.09 0.03 -0.04 3.15 2.90 3d03A1 PHE 11 HB3 -0.10 0.08 -0.02 -0.04 3.06 2.98 3d03A1 PHE 11 HD2 -0.06 0.00 -0.04 -0.04 7.28 7.14 3d03A1 PHE 11 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 3d03A1 PHE 11 HZ -0.02 0.07 -0.08 -0.04 7.32 7.25 3d03A1 ARG 12 H 0.09 0.13 0.18 -0.55 8.46 8.31 3d03A1 ARG 12 HA -0.02 0.01 0.74 -0.75 4.34 4.32 3d03A1 ARG 12 HB2 -0.03 0.11 -0.01 -0.04 1.90 1.93 3d03A1 ARG 12 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.67 3d03A1 ARG 12 HG2 -0.09 0.20 -0.19 -0.04 1.67 1.55 3d03A1 ARG 12 HG3 -0.13 -0.07 -0.25 -0.04 1.67 1.18 3d03A1 ARG 12 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.08 3d03A1 ARG 12 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.08 3d03A1 SER 13 H -0.03 0.08 0.05 -0.55 8.46 8.01 3d03A1 SER 13 HA -0.04 0.09 0.17 -0.75 4.49 3.95 3d03A1 SER 13 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.85 3d03A1 SER 13 HB3 -0.02 0.11 -0.01 -0.04 3.93 3.96 3d03A1 ARG 14 H -0.03 0.13 0.13 -0.55 8.46 8.14 3d03A1 ARG 14 HA -0.01 0.04 0.51 -0.75 4.34 4.12 3d03A1 ARG 14 HB2 -0.02 0.03 0.14 -0.04 1.90 2.00 3d03A1 ARG 14 HB3 -0.01 -0.01 0.14 -0.04 1.80 1.88 3d03A1 ARG 14 HG2 -0.01 0.03 -0.19 -0.04 1.67 1.46 3d03A1 ARG 14 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3d03A1 ARG 14 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 3d03A1 ARG 14 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.19 3d03A1 GLY 15 H -0.00 0.12 0.19 -0.55 8.43 8.20 3d03A1 GLY 15 HA2 0.00 0.00 0.32 -0.51 4.01 3.83 3d03A1 GLY 15 HA3 0.00 0.13 0.50 -0.51 4.01 4.13 3d03A1 GLU 16 H -0.01 0.53 -0.25 -0.55 8.60 8.32 3d03A1 GLU 16 HA -0.00 0.19 0.82 -0.75 4.29 4.55 3d03A1 GLU 16 HB2 -0.02 -0.10 -0.03 -0.04 2.09 1.90 3d03A1 GLU 16 HB3 -0.01 0.02 0.01 -0.04 1.99 1.96 3d03A1 GLU 16 HG2 -0.01 0.10 -0.36 -0.04 2.34 2.04 3d03A1 GLU 16 HG3 -0.01 -0.12 -0.08 -0.04 2.34 2.09 3d03A1 LYS 17 H -0.02 0.21 0.10 -0.55 8.42 8.17 3d03A1 LYS 17 HA -0.08 0.09 0.86 -0.75 4.32 4.44 3d03A1 LYS 17 HB2 -0.01 0.02 -0.37 -0.04 1.87 1.47 3d03A1 LYS 17 HB3 -0.08 0.01 -0.49 -0.04 1.79 1.19 3d03A1 LYS 17 HG2 -0.02 -0.08 -0.25 -0.04 1.46 1.08 3d03A1 LYS 17 HG3 0.00 0.04 -0.31 -0.04 1.46 1.15 3d03A1 LYS 17 HD2 0.05 0.17 -0.20 -0.04 1.69 1.67 3d03A1 LYS 17 HD3 0.02 -0.02 -0.41 -0.04 1.68 1.23 3d03A1 LYS 17 HE2 0.04 0.06 -0.06 -0.04 2.99 2.98 3d03A1 LYS 17 HE3 0.02 -0.08 -0.10 -0.04 2.99 2.79 3d03A1 LEU 18 H -0.24 0.40 0.32 -0.55 8.37 8.30 3d03A1 LEU 18 HA -0.35 0.04 0.55 -0.75 4.35 3.84 3d03A1 LEU 18 HB2 -0.41 -0.01 0.27 -0.04 1.64 1.45 3d03A1 LEU 18 HB3 -0.71 -0.04 0.22 -0.04 1.64 1.07 3d03A1 LEU 18 HG -0.55 0.12 0.08 -0.04 1.64 1.25 3d03A1 LEU 18 HD13 -1.46 0.01 -0.02 -0.04 0.93 -0.58 3d03A1 LEU 18 HD23 -0.74 -0.01 0.05 -0.04 0.89 0.14 3d03A1 TYR 19 H -0.19 0.16 0.22 -0.55 8.29 7.94 3d03A1 TYR 19 HA -0.03 0.06 0.35 -0.75 4.56 4.20 3d03A1 TYR 19 HB2 -0.39 0.05 0.13 -0.04 3.06 2.82 3d03A1 TYR 19 HB3 0.11 0.06 0.19 -0.04 2.98 3.30 3d03A1 TYR 19 HD2 -0.30 0.01 0.00 -0.04 7.15 6.82 3d03A1 TYR 19 HE2 -0.96 0.04 -0.02 -0.04 6.85 5.86 3d03A1 GLY 20 H -0.01 0.39 -0.55 -0.55 8.43 7.71 3d03A1 GLY 20 HA2 0.06 -0.03 0.28 -0.51 4.01 3.82 3d03A1 GLY 20 HA3 0.16 0.15 0.54 -0.51 4.01 4.35 3d03A1 PHE 21 H -0.18 0.23 -0.39 -0.55 8.34 7.45 3d03A1 PHE 21 HA 0.02 0.21 0.90 -0.75 4.62 5.00 3d03A1 PHE 21 HB2 0.04 -0.02 0.07 -0.04 3.15 3.19 3d03A1 PHE 21 HB3 0.05 0.06 -0.24 -0.04 3.06 2.89 3d03A1 PHE 21 HD2 0.09 0.07 -0.17 -0.04 7.28 7.23 3d03A1 PHE 21 HE2 0.17 -0.00 -0.04 -0.04 7.38 7.48 3d03A1 PHE 21 HZ 0.28 0.00 -0.04 -0.04 7.32 7.52 3d03A1 ILE 22 H -0.52 0.51 0.12 -0.55 8.25 7.81 3d03A1 ILE 22 HA -0.13 0.22 0.87 -0.75 4.18 4.38 3d03A1 ILE 22 HB -0.55 -0.01 0.21 -0.04 1.89 1.49 3d03A1 ILE 22 HG12 -0.16 0.06 -0.06 -0.04 1.49 1.29 3d03A1 ILE 22 HG13 -1.16 -0.04 -0.13 -0.04 1.21 -0.17 3d03A1 ILE 22 HG23 -0.18 -0.01 -0.14 -0.04 0.93 0.57 3d03A1 ILE 22 HD13 -0.21 0.01 -0.08 -0.04 0.88 0.56 3d03A1 ASP 23 H -0.04 0.31 0.04 -0.55 8.40 8.17 3d03A1 ASP 23 HA -0.06 0.07 0.55 -0.75 4.63 4.44 3d03A1 ASP 23 HB2 0.00 0.13 0.06 -0.04 2.71 2.87 3d03A1 ASP 23 HB3 -0.00 0.04 0.22 -0.04 2.70 2.92 3d03A1 VAL 24 H -0.13 0.35 0.22 -0.55 8.24 8.13 3d03A1 VAL 24 HA -0.10 0.11 0.28 -0.75 4.13 3.67 3d03A1 VAL 24 HB -0.19 0.19 -0.03 -0.04 2.12 2.05 3d03A1 VAL 24 HG13 -0.19 0.02 0.04 -0.04 0.97 0.80 3d03A1 VAL 24 HG23 -0.11 0.05 0.11 -0.04 0.95 0.96 3d03A1 ASN 25 H -0.01 0.09 -0.10 -0.55 8.53 7.97 3d03A1 ASN 25 HA 0.20 0.12 0.43 -0.75 4.76 4.75 3d03A1 ASN 25 HB2 0.04 -0.01 0.09 -0.04 2.88 2.96 3d03A1 ASN 25 HB3 0.10 0.07 0.01 -0.04 2.79 2.93 3d03A1 ASN 25 HD21 0.03 0.23 -0.24 -0.04 7.03 7.01 3d03A1 ASN 25 HD22 0.03 -0.10 -0.01 -0.04 7.74 7.61 3d03A1 ALA 26 H 0.02 0.05 -0.17 -0.55 8.40 7.75 3d03A1 ALA 26 HA 0.04 0.09 0.46 -0.75 4.34 4.18 3d03A1 ALA 26 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3d03A1 ALA 27 H -0.00 0.42 -0.18 -0.55 8.40 8.09 3d03A1 ALA 27 HA 0.03 0.05 0.28 -0.75 4.34 3.95 3d03A1 ALA 27 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3d03A1 ASN 28 H -0.03 0.50 -0.21 -0.55 8.53 8.25 3d03A1 ASN 28 HA -0.03 0.06 0.47 -0.75 4.76 4.51 3d03A1 ASN 28 HB2 -0.02 0.06 0.14 -0.04 2.88 3.02 3d03A1 ASN 28 HB3 0.03 -0.05 -0.00 -0.04 2.79 2.72 3d03A1 ASN 28 HD21 -0.54 0.33 0.08 -0.04 7.03 6.86 3d03A1 ASN 28 HD22 -0.91 -0.12 -0.11 -0.04 7.74 6.56 3d03A1 ALA 29 H 0.09 0.44 -0.17 -0.55 8.40 8.21 3d03A1 ALA 29 HA 0.08 0.04 0.50 -0.75 4.34 4.21 3d03A1 ALA 29 HB3 0.06 0.02 0.10 -0.04 1.41 1.54 3d03A1 ASP 30 H 0.05 0.56 -0.08 -0.55 8.40 8.38 3d03A1 ASP 30 HA 0.06 0.00 0.51 -0.75 4.63 4.45 3d03A1 ASP 30 HB2 0.08 -0.04 0.12 -0.04 2.71 2.83 3d03A1 ASP 30 HB3 0.07 0.20 0.18 -0.04 2.70 3.12 3d03A1 VAL 31 H 0.04 0.46 -0.14 -0.55 8.24 8.05 3d03A1 VAL 31 HA 0.03 0.04 0.35 -0.75 4.13 3.80 3d03A1 VAL 31 HB 0.01 0.05 0.19 -0.04 2.12 2.33 3d03A1 VAL 31 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 3d03A1 VAL 31 HG23 -0.01 0.05 0.05 -0.04 0.95 1.00 3d03A1 VAL 32 H 0.06 0.68 -0.03 -0.55 8.24 8.40 3d03A1 VAL 32 HA 0.06 -0.02 0.50 -0.75 4.13 3.91 3d03A1 VAL 32 HB 0.07 0.04 0.14 -0.04 2.12 2.32 3d03A1 VAL 32 HG13 0.06 0.01 -0.22 -0.04 0.97 0.78 3d03A1 VAL 32 HG23 0.10 0.03 -0.07 -0.04 0.95 0.97 3d03A1 SER 33 H 0.05 0.55 -0.16 -0.55 8.46 8.36 3d03A1 SER 33 HA 0.05 0.03 0.50 -0.75 4.49 4.31 3d03A1 SER 33 HB2 0.04 0.09 0.16 -0.04 3.95 4.20 3d03A1 SER 33 HB3 0.03 -0.05 0.00 -0.04 3.93 3.88 3d03A1 GLN 34 H 0.06 0.64 -0.08 -0.55 8.47 8.54 3d03A1 GLN 34 HA 0.06 -0.01 0.49 -0.75 4.36 4.15 3d03A1 GLN 34 HB2 0.05 0.12 0.18 -0.04 2.15 2.46 3d03A1 GLN 34 HB3 0.08 -0.04 -0.04 -0.04 2.02 1.99 3d03A1 GLN 34 HG2 0.11 -0.07 -0.01 -0.04 2.40 2.39 3d03A1 GLN 34 HG3 0.10 0.17 -0.03 -0.04 2.39 2.59 3d03A1 GLN 34 HE21 -0.24 0.45 -0.03 -0.04 6.97 7.11 3d03A1 GLN 34 HE22 0.02 -0.12 -0.18 -0.04 7.69 7.37 3d03A1 LEU 35 H 0.04 0.61 -0.07 -0.55 8.37 8.41 3d03A1 LEU 35 HA -0.03 0.01 0.50 -0.75 4.35 4.08 3d03A1 LEU 35 HB2 0.05 0.07 0.14 -0.04 1.64 1.85 3d03A1 LEU 35 HB3 -0.12 -0.04 0.01 -0.04 1.64 1.45 3d03A1 LEU 35 HG -0.01 0.16 0.01 -0.04 1.64 1.75 3d03A1 LEU 35 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 3d03A1 LEU 35 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 3d03A1 ASN 36 H 0.12 0.69 -0.02 -0.55 8.53 8.78 3d03A1 ASN 36 HA 0.19 0.01 0.50 -0.75 4.76 4.71 3d03A1 ASN 36 HB2 0.05 0.06 0.15 -0.04 2.88 3.10 3d03A1 ASN 36 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 3d03A1 ASN 36 HD21 0.02 0.40 0.13 -0.04 7.03 7.54 3d03A1 ASN 36 HD22 0.02 -0.09 0.00 -0.04 7.74 7.63 3d03A1 ALA 37 H 0.07 0.33 -0.53 -0.55 8.40 7.72 3d03A1 ALA 37 HA 0.03 0.12 0.73 -0.75 4.34 4.46 3d03A1 ALA 37 HB3 0.03 -0.03 0.08 -0.04 1.41 1.45 3d03A1 LEU 38 H 0.08 0.38 -0.34 -0.55 8.37 7.94 3d03A1 LEU 38 HA 0.04 -0.08 0.32 -0.75 4.35 3.87 3d03A1 LEU 38 HB2 0.06 0.09 -0.01 -0.04 1.64 1.73 3d03A1 LEU 38 HB3 -0.01 -0.06 -0.06 -0.04 1.64 1.47 3d03A1 LEU 38 HG -0.02 0.18 0.19 -0.04 1.64 1.95 3d03A1 LEU 38 HD13 -0.19 -0.01 0.05 -0.04 0.93 0.75 3d03A1 LEU 38 HD23 -0.15 -0.04 -0.02 -0.04 0.89 0.64 3d03A1 ARG 39 H 0.04 0.00 0.16 -0.55 8.46 8.10 3d03A1 ARG 39 HA 0.03 0.14 0.52 -0.75 4.34 4.27 3d03A1 ARG 39 HB2 0.03 -0.06 0.05 -0.04 1.90 1.88 3d03A1 ARG 39 HB3 0.02 -0.02 0.07 -0.04 1.80 1.82 3d03A1 ARG 39 HG2 0.03 -0.05 0.06 -0.04 1.67 1.67 3d03A1 ARG 39 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 3d03A1 ARG 39 HD2 0.03 0.10 0.06 -0.04 3.22 3.36 3d03A1 ARG 39 HD3 0.03 0.00 0.29 -0.04 3.22 3.51 3d03A1 GLU 40 H 0.03 0.04 -0.02 -0.55 8.60 8.10 3d03A1 GLU 40 HA 0.03 0.12 0.78 -0.75 4.29 4.46 3d03A1 GLU 40 HB2 0.02 -0.04 0.03 -0.04 2.09 2.07 3d03A1 GLU 40 HB3 0.03 -0.04 0.12 -0.04 1.99 2.06 3d03A1 GLU 40 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.22 3d03A1 GLU 40 HG3 0.01 0.06 -0.29 -0.04 2.34 2.08 3d03A1 ARG 41 H 0.05 0.16 -0.01 -0.55 8.46 8.11 3d03A1 ARG 41 HA 0.11 0.15 0.28 -0.75 4.34 4.12 3d03A1 ARG 41 HB2 0.09 -0.11 0.09 -0.04 1.90 1.94 3d03A1 ARG 41 HB3 0.26 0.12 -0.03 -0.04 1.80 2.11 3d03A1 ARG 41 HG2 0.14 0.15 -0.11 -0.04 1.67 1.81 3d03A1 ARG 41 HG3 0.06 0.03 -0.14 -0.04 1.67 1.58 3d03A1 ARG 41 HD2 0.02 -0.04 0.02 -0.04 3.22 3.17 3d03A1 ARG 41 HD3 0.03 -0.09 0.02 -0.04 3.22 3.13 3d03A1 PRO 42 HA -0.06 -0.00 0.40 -0.51 4.44 4.27 3d03A1 PRO 42 HB2 -0.36 0.02 -0.14 -0.04 2.28 1.76 3d03A1 PRO 42 HB3 -0.21 -0.10 -0.03 -0.04 2.02 1.65 3d03A1 PRO 42 HG2 -0.62 0.01 0.01 -0.04 2.03 1.39 3d03A1 PRO 42 HG3 -0.26 -0.01 0.00 -0.04 2.03 1.73 3d03A1 PRO 42 HD2 -0.09 0.15 0.15 -0.04 3.68 3.85 3d03A1 PRO 42 HD3 -0.08 0.28 0.26 -0.04 3.65 4.06 3d03A1 ASP 43 H -0.03 0.73 0.44 -0.55 8.40 8.99 3d03A1 ASP 43 HA 0.15 0.11 0.62 -0.75 4.63 4.76 3d03A1 ASP 43 HB2 0.01 0.05 0.20 -0.04 2.71 2.92 3d03A1 ASP 43 HB3 0.35 -0.05 0.09 -0.04 2.70 3.04 3d03A1 ALA 44 H 0.00 0.25 0.17 -0.55 8.40 8.28 3d03A1 ALA 44 HA 0.11 0.22 0.48 -0.75 4.34 4.40 3d03A1 ALA 44 HB3 0.25 0.01 -0.11 -0.04 1.41 1.51 3d03A1 VAL 45 H -0.01 0.67 0.27 -0.55 8.24 8.62 3d03A1 VAL 45 HA -0.09 0.26 1.03 -0.75 4.13 4.58 3d03A1 VAL 45 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 3d03A1 VAL 45 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 3d03A1 VAL 45 HG23 -0.24 0.00 -0.17 -0.04 0.95 0.50 3d03A1 VAL 46 H -0.00 0.70 0.39 -0.55 8.24 8.78 3d03A1 VAL 46 HA -0.02 0.25 1.05 -0.75 4.13 4.65 3d03A1 VAL 46 HB -0.29 -0.05 0.14 -0.04 2.12 1.89 3d03A1 VAL 46 HG13 -0.36 -0.02 -0.18 -0.04 0.97 0.37 3d03A1 VAL 46 HG23 -0.28 0.00 -0.14 -0.04 0.95 0.49 3d03A1 VAL 47 H 0.05 0.72 0.31 -0.55 8.24 8.76 3d03A1 VAL 47 HA 0.16 0.46 0.95 -0.75 4.13 4.95 3d03A1 VAL 47 HB 0.11 -0.09 0.16 -0.04 2.12 2.26 3d03A1 VAL 47 HG13 0.10 -0.05 -0.17 -0.04 0.97 0.81 3d03A1 VAL 47 HG23 0.06 0.04 -0.19 -0.04 0.95 0.82 3d03A1 SER 48 H 0.26 0.53 0.18 -0.55 8.46 8.88 3d03A1 SER 48 HA 0.26 0.14 0.34 -0.75 4.49 4.48 3d03A1 SER 48 HB2 0.37 0.00 -0.04 -0.04 3.95 4.24 3d03A1 SER 48 HB3 0.50 0.06 -0.14 -0.04 3.93 4.30 3d03A1 GLY 49 H 0.18 0.23 -0.31 -0.55 8.43 7.98 3d03A1 GLY 49 HA2 0.07 0.17 0.28 -0.51 4.01 4.03 3d03A1 GLY 49 HA3 0.05 0.14 0.08 -0.51 4.01 3.77 3d03A1 ASP 50 H -0.35 -0.02 0.20 -0.55 8.40 7.68 3d03A1 ASP 50 HA -0.15 -0.08 0.33 -0.75 4.63 3.98 3d03A1 ASP 50 HB2 -0.08 0.10 0.28 -0.04 2.71 2.97 3d03A1 ASP 50 HB3 -0.92 0.11 0.20 -0.04 2.70 2.05 3d03A1 ILE 51 H 0.08 0.02 -0.05 -0.55 8.25 7.75 3d03A1 ILE 51 HA 0.06 0.08 0.38 -0.75 4.18 3.95 3d03A1 ILE 51 HB 0.27 -0.06 0.03 -0.04 1.89 2.09 3d03A1 ILE 51 HG12 0.15 0.00 -0.12 -0.04 1.49 1.48 3d03A1 ILE 51 HG13 0.28 -0.07 -0.02 -0.04 1.21 1.36 3d03A1 ILE 51 HG23 0.16 0.03 -0.15 -0.04 0.93 0.93 3d03A1 ILE 51 HD13 0.18 0.06 -0.05 -0.04 0.88 1.03 3d03A1 VAL 52 H -0.04 -0.01 -0.12 -0.55 8.24 7.52 3d03A1 VAL 52 HA -0.04 0.29 0.75 -0.75 4.13 4.38 3d03A1 VAL 52 HB -0.28 -0.04 0.03 -0.04 2.12 1.80 3d03A1 VAL 52 HG13 -0.73 0.03 -0.35 -0.04 0.97 -0.12 3d03A1 VAL 52 HG23 -0.38 -0.04 -0.14 -0.04 0.95 0.35 3d03A1 ASN 53 H -0.03 0.45 0.08 -0.55 8.53 8.48 3d03A1 ASN 53 HA 0.14 0.18 0.61 -0.75 4.76 4.94 3d03A1 ASN 53 HB2 0.05 0.21 -0.08 -0.04 2.88 3.02 3d03A1 ASN 53 HB3 0.03 -0.08 0.02 -0.04 2.79 2.71 3d03A1 ASN 53 HD21 0.15 0.03 0.04 -0.04 7.03 7.20 3d03A1 ASN 53 HD22 0.72 0.00 0.05 -0.04 7.74 8.47 3d03A1 CYS 54 H 0.00 -0.12 0.03 -0.55 8.50 7.86 3d03A1 CYS 54 HA 0.08 0.33 0.83 -0.75 4.58 5.07 3d03A1 CYS 54 HB2 0.01 -0.16 0.00 -0.04 2.97 2.78 3d03A1 CYS 54 HB3 0.03 0.07 0.11 -0.04 2.97 3.15 3d03A1 GLY 55 H 0.00 0.00 -0.11 -0.55 8.43 7.78 3d03A1 GLY 55 HA2 0.12 -0.14 0.28 -0.51 4.01 3.75 3d03A1 GLY 55 HA3 0.11 0.16 0.31 -0.51 4.01 4.08 3d03A1 ARG 56 H -0.06 -0.07 -0.16 -0.55 8.46 7.61 3d03A1 ARG 56 HA 0.06 0.32 0.57 -0.75 4.34 4.55 3d03A1 ARG 56 HB2 -0.03 -0.17 0.02 -0.04 1.90 1.68 3d03A1 ARG 56 HB3 0.00 0.00 0.03 -0.04 1.80 1.79 3d03A1 ARG 56 HG2 0.03 0.12 -0.06 -0.04 1.67 1.71 3d03A1 ARG 56 HG3 0.02 0.12 -0.26 -0.04 1.67 1.51 3d03A1 ARG 56 HD2 0.00 -0.10 -0.02 -0.04 3.22 3.06 3d03A1 ARG 56 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 3d03A1 PRO 57 HA 0.01 0.08 0.38 -0.51 4.44 4.40 3d03A1 PRO 57 HB2 0.06 0.05 0.01 -0.04 2.28 2.37 3d03A1 PRO 57 HB3 0.19 0.10 0.08 -0.04 2.02 2.35 3d03A1 PRO 57 HG2 0.07 0.10 0.09 -0.04 2.03 2.26 3d03A1 PRO 57 HG3 0.12 0.08 0.10 -0.04 2.03 2.29 3d03A1 PRO 57 HD2 0.04 0.10 0.21 -0.04 3.68 3.99 3d03A1 PRO 57 HD3 0.08 0.24 0.26 -0.04 3.65 4.20 3d03A1 GLU 58 H -0.02 0.16 -0.19 -0.55 8.60 8.00 3d03A1 GLU 58 HA -0.07 0.16 0.39 -0.75 4.29 4.02 3d03A1 GLU 58 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 3d03A1 GLU 58 HB3 -0.02 0.11 0.10 -0.04 1.99 2.14 3d03A1 GLU 58 HG2 -0.03 -0.10 -0.02 -0.04 2.34 2.16 3d03A1 GLU 58 HG3 -0.01 0.09 0.01 -0.04 2.34 2.39 3d03A1 GLU 59 H -0.13 0.22 -0.41 -0.55 8.60 7.74 3d03A1 GLU 59 HA -0.12 0.20 0.13 -0.75 4.29 3.74 3d03A1 GLU 59 HB2 -0.31 0.08 -0.00 -0.04 2.09 1.81 3d03A1 GLU 59 HB3 -0.18 0.11 -0.18 -0.04 1.99 1.70 3d03A1 GLU 59 HG2 -0.06 -0.13 -0.15 -0.04 2.34 1.96 3d03A1 GLU 59 HG3 -0.08 -0.04 -0.06 -0.04 2.34 2.12 3d03A1 TYR 60 H -0.27 0.34 -0.20 -0.55 8.29 7.60 3d03A1 TYR 60 HA -0.26 0.01 0.42 -0.75 4.56 3.97 3d03A1 TYR 60 HB2 -0.99 0.10 0.05 -0.04 3.06 2.17 3d03A1 TYR 60 HB3 -0.59 0.07 -0.05 -0.04 2.98 2.37 3d03A1 TYR 60 HD2 -0.15 0.06 -0.23 -0.04 7.15 6.80 3d03A1 TYR 60 HE2 0.04 0.01 -0.15 -0.04 6.85 6.71 3d03A1 GLN 61 H -0.31 0.29 -0.33 -0.55 8.47 7.58 3d03A1 GLN 61 HA -0.05 0.12 0.44 -0.75 4.36 4.12 3d03A1 GLN 61 HB2 -0.10 0.09 0.16 -0.04 2.15 2.26 3d03A1 GLN 61 HB3 -0.03 0.02 0.01 -0.04 2.02 1.97 3d03A1 GLN 61 HG2 0.16 0.05 0.01 -0.04 2.40 2.57 3d03A1 GLN 61 HG3 -0.10 0.07 0.00 -0.04 2.39 2.32 3d03A1 GLN 61 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 3d03A1 GLN 61 HE22 0.08 0.05 -0.01 -0.04 7.69 7.76 3d03A1 VAL 62 H -0.17 0.25 -0.24 -0.55 8.24 7.53 3d03A1 VAL 62 HA -0.16 0.07 0.47 -0.75 4.13 3.75 3d03A1 VAL 62 HB -0.15 0.13 0.14 -0.04 2.12 2.19 3d03A1 VAL 62 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.71 3d03A1 VAL 62 HG23 -0.06 0.03 0.03 -0.04 0.95 0.90 3d03A1 ALA 63 H -0.39 0.53 -0.12 -0.55 8.40 7.88 3d03A1 ALA 63 HA -1.54 -0.00 0.32 -0.75 4.34 2.36 3d03A1 ALA 63 HB3 -0.23 -0.00 -0.03 -0.04 1.41 1.11 3d03A1 ARG 64 H -0.17 0.52 -0.33 -0.55 8.46 7.93 3d03A1 ARG 64 HA -0.09 0.03 0.33 -0.75 4.34 3.85 3d03A1 ARG 64 HB2 0.05 0.01 0.07 -0.04 1.90 1.98 3d03A1 ARG 64 HB3 0.00 0.03 0.11 -0.04 1.80 1.91 3d03A1 ARG 64 HG2 -0.02 -0.01 -0.20 -0.04 1.67 1.40 3d03A1 ARG 64 HG3 -0.03 0.00 0.06 -0.04 1.67 1.67 3d03A1 ARG 64 HD2 0.06 0.20 0.10 -0.04 3.22 3.54 3d03A1 ARG 64 HD3 0.07 -0.09 -0.00 -0.04 3.22 3.15 3d03A1 GLN 65 H -0.13 0.37 -0.18 -0.55 8.47 7.98 3d03A1 GLN 65 HA -0.06 0.09 0.47 -0.75 4.36 4.11 3d03A1 GLN 65 HB2 -0.06 -0.00 0.11 -0.04 2.15 2.15 3d03A1 GLN 65 HB3 -0.11 0.02 0.16 -0.04 2.02 2.05 3d03A1 GLN 65 HG2 -0.05 0.04 -0.26 -0.04 2.40 2.09 3d03A1 GLN 65 HG3 -0.04 0.00 -0.00 -0.04 2.39 2.31 3d03A1 GLN 65 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.82 3d03A1 GLN 65 HE22 -0.02 0.05 -0.06 -0.04 7.69 7.61 3d03A1 ILE 66 H -0.25 0.50 -0.07 -0.55 8.25 7.89 3d03A1 ILE 66 HA -0.03 0.10 0.39 -0.75 4.18 3.88 3d03A1 ILE 66 HB -0.27 -0.03 0.07 -0.04 1.89 1.63 3d03A1 ILE 66 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 3d03A1 ILE 66 HG13 -0.12 0.04 0.03 -0.04 1.21 1.12 3d03A1 ILE 66 HG23 0.19 -0.01 -0.22 -0.04 0.93 0.85 3d03A1 ILE 66 HD13 0.14 -0.03 -0.01 -0.04 0.88 0.95 3d03A1 LEU 67 H -0.17 0.53 0.06 -0.55 8.37 8.24 3d03A1 LEU 67 HA 0.04 0.01 0.42 -0.75 4.35 4.07 3d03A1 LEU 67 HB2 -0.08 0.18 0.10 -0.04 1.64 1.81 3d03A1 LEU 67 HB3 -0.01 -0.00 -0.02 -0.04 1.64 1.57 3d03A1 LEU 67 HG 0.04 -0.02 0.07 -0.04 1.64 1.69 3d03A1 LEU 67 HD13 0.08 -0.04 -0.07 -0.04 0.93 0.86 3d03A1 LEU 67 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 3d03A1 GLY 68 H -0.07 0.31 -0.37 -0.55 8.43 7.75 3d03A1 GLY 68 HA2 -0.04 -0.02 0.45 -0.51 4.01 3.89 3d03A1 GLY 68 HA3 -0.05 0.16 0.34 -0.51 4.01 3.95 3d03A1 SER 69 H -0.02 0.34 -0.66 -0.55 8.46 7.57 3d03A1 SER 69 HA -0.02 0.11 0.62 -0.75 4.49 4.45 3d03A1 SER 69 HB2 -0.01 -0.10 0.13 -0.04 3.95 3.93 3d03A1 SER 69 HB3 -0.01 0.01 0.07 -0.04 3.93 3.95 3d03A1 LEU 70 H 0.02 0.43 -0.29 -0.55 8.37 7.99 3d03A1 LEU 70 HA 0.09 0.00 0.53 -0.75 4.35 4.22 3d03A1 LEU 70 HB2 0.06 0.25 0.17 -0.04 1.64 2.08 3d03A1 LEU 70 HB3 0.20 -0.05 -0.04 -0.04 1.64 1.70 3d03A1 LEU 70 HG 0.07 -0.01 0.03 -0.04 1.64 1.70 3d03A1 LEU 70 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3d03A1 LEU 70 HD23 0.13 -0.00 0.01 -0.04 0.89 0.99 3d03A1 ASN 71 H -0.06 0.13 0.07 -0.55 8.53 8.12 3d03A1 ASN 71 HA -0.14 0.18 0.67 -0.75 4.76 4.72 3d03A1 ASN 71 HB2 -0.37 0.03 0.19 -0.04 2.88 2.69 3d03A1 ASN 71 HB3 -0.26 -0.03 0.19 -0.04 2.79 2.65 3d03A1 ASN 71 HD21 -0.05 -0.05 0.02 -0.04 7.03 6.91 3d03A1 ASN 71 HD22 -0.10 0.04 0.08 -0.04 7.74 7.72 3d03A1 TYR 72 H 0.02 0.45 -0.55 -0.55 8.29 7.66 3d03A1 TYR 72 HA -0.02 0.18 0.64 -0.75 4.56 4.61 3d03A1 TYR 72 HB2 -0.03 -0.10 -0.22 -0.04 3.06 2.67 3d03A1 TYR 72 HB3 -0.02 0.03 -0.13 -0.04 2.98 2.83 3d03A1 TYR 72 HD2 -0.01 -0.00 -0.22 -0.04 7.15 6.88 3d03A1 TYR 72 HE2 -0.01 -0.03 -0.27 -0.04 6.85 6.50 3d03A1 PRO 73 HA -0.10 0.08 0.67 -0.51 4.44 4.59 3d03A1 PRO 73 HB2 -0.06 -0.04 0.08 -0.04 2.28 2.21 3d03A1 PRO 73 HB3 -0.10 -0.01 0.14 -0.04 2.02 2.01 3d03A1 PRO 73 HG2 0.09 0.14 0.20 -0.04 2.03 2.42 3d03A1 PRO 73 HG3 0.02 -0.02 0.12 -0.04 2.03 2.11 3d03A1 PRO 73 HD2 0.17 0.23 0.22 -0.04 3.68 4.25 3d03A1 PRO 73 HD3 0.07 0.12 0.17 -0.04 3.65 3.97 3d03A1 LEU 74 H -0.26 0.26 0.28 -0.55 8.37 8.10 3d03A1 LEU 74 HA -0.19 0.26 1.06 -0.75 4.35 4.72 3d03A1 LEU 74 HB2 -0.15 0.14 0.06 -0.04 1.64 1.65 3d03A1 LEU 74 HB3 -0.10 -0.12 -0.09 -0.04 1.64 1.29 3d03A1 LEU 74 HG -0.06 0.16 -0.01 -0.04 1.64 1.69 3d03A1 LEU 74 HD13 -0.04 0.02 -0.08 -0.04 0.93 0.79 3d03A1 LEU 74 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.67 3d03A1 TYR 75 H -0.16 0.68 0.30 -0.55 8.29 8.56 3d03A1 TYR 75 HA -0.32 0.11 0.79 -0.75 4.56 4.39 3d03A1 TYR 75 HB2 -0.52 -0.02 0.08 -0.04 3.06 2.56 3d03A1 TYR 75 HB3 -1.63 -0.02 -0.05 -0.04 2.98 1.24 3d03A1 TYR 75 HD2 -0.24 -0.01 -0.13 -0.04 7.15 6.73 3d03A1 TYR 75 HE2 0.05 0.00 -0.12 -0.04 6.85 6.74 3d03A1 LEU 76 H -0.04 0.26 0.05 -0.55 8.37 8.09 3d03A1 LEU 76 HA 0.10 0.17 0.93 -0.75 4.35 4.81 3d03A1 LEU 76 HB2 0.09 0.03 -0.04 -0.04 1.64 1.68 3d03A1 LEU 76 HB3 0.15 -0.07 -0.06 -0.04 1.64 1.62 3d03A1 LEU 76 HG -0.06 0.02 -0.39 -0.04 1.64 1.16 3d03A1 LEU 76 HD13 -0.11 0.02 -0.15 -0.04 0.93 0.65 3d03A1 LEU 76 HD23 0.02 0.01 -0.14 -0.04 0.89 0.73 3d03A1 ILE 77 H 0.23 0.52 0.32 -0.55 8.25 8.77 3d03A1 ILE 77 HA 0.07 0.24 0.74 -0.75 4.18 4.48 3d03A1 ILE 77 HB 0.08 0.08 0.05 -0.04 1.89 2.06 3d03A1 ILE 77 HG12 0.23 0.06 -0.04 -0.04 1.49 1.70 3d03A1 ILE 77 HG13 0.19 -0.13 -0.27 -0.04 1.21 0.96 3d03A1 ILE 77 HG23 0.22 0.01 -0.26 -0.04 0.93 0.85 3d03A1 ILE 77 HD13 0.29 0.01 -0.24 -0.04 0.88 0.90 3d03A1 PRO 78 HA -0.14 -0.03 0.74 -0.51 4.44 4.50 3d03A1 PRO 78 HB2 -0.25 0.05 -0.08 -0.04 2.28 1.96 3d03A1 PRO 78 HB3 -0.55 -0.05 0.03 -0.04 2.02 1.42 3d03A1 PRO 78 HG2 -0.41 0.08 0.05 -0.04 2.03 1.70 3d03A1 PRO 78 HG3 -1.45 0.07 -0.02 -0.04 2.03 0.59 3d03A1 PRO 78 HD2 -0.20 0.09 0.19 -0.04 3.68 3.72 3d03A1 PRO 78 HD3 -0.40 0.26 0.13 -0.04 3.65 3.60 3d03A1 GLY 79 H -0.13 0.03 0.32 -0.55 8.43 8.11 3d03A1 GLY 79 HA2 -0.54 0.31 0.86 -0.51 4.01 4.13 3d03A1 GLY 79 HA3 -0.98 -0.13 0.50 -0.51 4.01 2.90 3d03A1 ASN 80 H -0.07 0.26 0.18 -0.55 8.53 8.36 3d03A1 ASN 80 HA 0.09 0.11 0.48 -0.75 4.76 4.68 3d03A1 ASN 80 HB2 0.12 0.12 0.21 -0.04 2.88 3.28 3d03A1 ASN 80 HB3 0.29 0.13 0.16 -0.04 2.79 3.34 3d03A1 ASN 80 HD21 0.39 0.04 0.04 -0.04 7.03 7.45 3d03A1 ASN 80 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.75 3d03A1 HIS 81 H 0.19 -0.09 -0.19 -0.55 8.41 7.78 3d03A1 HIS 81 HA 0.06 0.21 0.46 -0.75 4.63 4.60 3d03A1 HIS 81 HB2 -0.09 -0.18 0.09 -0.04 3.26 3.04 3d03A1 HIS 81 HB3 0.00 0.04 -0.03 -0.04 3.20 3.18 3d03A1 HIS 81 HD2 0.20 -0.14 0.04 -0.04 6.97 7.03 3d03A1 HIS 81 HE1 0.18 0.00 0.04 -0.04 7.75 7.92 3d03A1 ASP 82 H 0.07 0.09 -0.29 -0.55 8.40 7.72 3d03A1 ASP 82 HA 0.23 -0.02 0.69 -0.75 4.63 4.77 3d03A1 ASP 82 HB2 0.05 0.19 0.12 -0.04 2.71 3.03 3d03A1 ASP 82 HB3 0.32 0.08 -0.06 -0.04 2.70 3.00 3d03A1 ASP 83 H 0.40 0.08 0.12 -0.55 8.40 8.46 3d03A1 ASP 83 HA 0.09 0.25 0.83 -0.75 4.63 5.05 3d03A1 ASP 83 HB2 0.16 0.23 0.15 -0.04 2.71 3.21 3d03A1 ASP 83 HB3 0.22 -0.11 0.17 -0.04 2.70 2.94 3d03A1 LYS 84 H 0.03 0.25 0.06 -0.55 8.42 8.21 3d03A1 LYS 84 HA -0.03 0.07 0.16 -0.75 4.32 3.77 3d03A1 LYS 84 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 3d03A1 LYS 84 HB3 -0.03 0.22 -0.03 -0.04 1.79 1.91 3d03A1 LYS 84 HG2 -0.10 0.06 0.01 -0.04 1.46 1.39 3d03A1 LYS 84 HG3 -0.04 -0.04 -0.05 -0.04 1.46 1.29 3d03A1 LYS 84 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.53 3d03A1 LYS 84 HD3 -0.03 0.12 0.03 -0.04 1.68 1.76 3d03A1 LYS 84 HE2 -0.01 -0.07 -0.23 -0.04 2.99 2.64 3d03A1 LYS 84 HE3 -0.00 -0.12 -0.05 -0.04 2.99 2.78 3d03A1 ALA 85 H 0.02 0.10 -0.09 -0.55 8.40 7.88 3d03A1 ALA 85 HA 0.01 0.10 0.47 -0.75 4.34 4.16 3d03A1 ALA 85 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3d03A1 LEU 86 H 0.01 0.09 -0.17 -0.55 8.37 7.75 3d03A1 LEU 86 HA -0.00 0.12 0.48 -0.75 4.35 4.20 3d03A1 LEU 86 HB2 -0.05 0.01 0.03 -0.04 1.64 1.59 3d03A1 LEU 86 HB3 -0.16 -0.01 -0.08 -0.04 1.64 1.34 3d03A1 LEU 86 HG 0.07 -0.06 0.01 -0.04 1.64 1.62 3d03A1 LEU 86 HD13 0.16 0.02 -0.01 -0.04 0.93 1.07 3d03A1 LEU 86 HD23 0.18 0.02 -0.00 -0.04 0.89 1.04 3d03A1 PHE 87 H -0.07 0.59 -0.12 -0.55 8.34 8.19 3d03A1 PHE 87 HA -0.56 -0.03 0.33 -0.75 4.62 3.61 3d03A1 PHE 87 HB2 -0.04 -0.07 -0.01 -0.04 3.15 2.98 3d03A1 PHE 87 HB3 -0.07 0.18 0.06 -0.04 3.06 3.19 3d03A1 PHE 87 HD2 0.08 -0.04 -0.26 -0.04 7.28 7.02 3d03A1 PHE 87 HE2 0.04 0.05 -0.25 -0.04 7.38 7.19 3d03A1 PHE 87 HZ 0.04 0.03 -0.62 -0.04 7.32 6.72 3d03A1 LEU 88 H 0.11 0.43 -0.25 -0.55 8.37 8.11 3d03A1 LEU 88 HA 0.10 0.08 0.38 -0.75 4.35 4.15 3d03A1 LEU 88 HB2 0.08 0.00 0.02 -0.04 1.64 1.70 3d03A1 LEU 88 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 3d03A1 LEU 88 HG -0.00 0.03 -0.18 -0.04 1.64 1.45 3d03A1 LEU 88 HD13 0.03 0.05 -0.26 -0.04 0.93 0.71 3d03A1 LEU 88 HD23 -0.01 -0.04 -0.18 -0.04 0.89 0.62 3d03A1 GLU 89 H -0.05 0.39 -0.11 -0.55 8.60 8.28 3d03A1 GLU 89 HA -0.12 0.04 0.32 -0.75 4.29 3.78 3d03A1 GLU 89 HB2 -0.09 0.02 0.15 -0.04 2.09 2.12 3d03A1 GLU 89 HB3 -0.12 -0.02 0.20 -0.04 1.99 2.01 3d03A1 GLU 89 HG2 -0.49 0.04 -0.15 -0.04 2.34 1.70 3d03A1 GLU 89 HG3 -0.19 0.01 0.04 -0.04 2.34 2.15 3d03A1 TYR 90 H -0.05 0.50 -0.19 -0.55 8.29 8.00 3d03A1 TYR 90 HA -0.10 0.12 0.36 -0.75 4.56 4.18 3d03A1 TYR 90 HB2 -0.27 0.01 0.03 -0.04 3.06 2.79 3d03A1 TYR 90 HB3 -0.07 0.03 -0.09 -0.04 2.98 2.81 3d03A1 TYR 90 HD2 -0.12 0.12 -0.04 -0.04 7.15 7.06 3d03A1 TYR 90 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.73 3d03A1 LEU 91 H -0.16 0.50 -0.08 -0.55 8.37 8.09 3d03A1 LEU 91 HA -0.12 0.18 0.75 -0.75 4.35 4.41 3d03A1 LEU 91 HB2 -0.71 0.15 0.01 -0.04 1.64 1.05 3d03A1 LEU 91 HB3 -0.35 -0.03 -0.01 -0.04 1.64 1.21 3d03A1 LEU 91 HG -0.23 -0.07 -0.15 -0.04 1.64 1.14 3d03A1 LEU 91 HD13 -0.56 -0.05 -0.11 -0.04 0.93 0.17 3d03A1 LEU 91 HD23 -0.09 0.04 -0.24 -0.04 0.89 0.56 3d03A1 GLN 92 H -0.08 0.45 -0.03 -0.55 8.47 8.26 3d03A1 GLN 92 HA -0.02 0.05 0.28 -0.75 4.36 3.92 3d03A1 GLN 92 HB2 -0.01 -0.05 0.17 -0.04 2.15 2.22 3d03A1 GLN 92 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 3d03A1 GLN 92 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 3d03A1 GLN 92 HG3 -0.00 0.14 0.08 -0.04 2.39 2.56 3d03A1 GLN 92 HE21 -0.01 -0.06 0.00 -0.04 6.97 6.86 3d03A1 GLN 92 HE22 -0.00 0.13 0.15 -0.04 7.69 7.93 3d03A1 PRO 93 HA -0.04 0.07 0.47 -0.51 4.44 4.43 3d03A1 PRO 93 HB2 -0.05 0.06 -0.06 -0.04 2.28 2.19 3d03A1 PRO 93 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 3d03A1 PRO 93 HG2 -0.07 0.05 0.00 -0.04 2.03 1.97 3d03A1 PRO 93 HG3 -0.06 -0.02 0.00 -0.04 2.03 1.91 3d03A1 PRO 93 HD2 -0.07 0.20 -0.41 -0.04 3.68 3.36 3d03A1 PRO 93 HD3 -0.08 0.15 -0.09 -0.04 3.65 3.59 3d03A1 LEU 94 H -0.07 0.28 -0.43 -0.55 8.37 7.60 3d03A1 LEU 94 HA -0.07 0.14 0.77 -0.75 4.35 4.43 3d03A1 LEU 94 HB2 -0.09 0.05 0.06 -0.04 1.64 1.62 3d03A1 LEU 94 HB3 -0.08 -0.03 0.04 -0.04 1.64 1.53 3d03A1 LEU 94 HG -0.06 -0.04 -0.01 -0.04 1.64 1.48 3d03A1 LEU 94 HD13 -0.07 0.00 -0.07 -0.04 0.93 0.76 3d03A1 LEU 94 HD23 -0.05 0.03 0.03 -0.04 0.89 0.86 3d03A1 CYS 95 H -0.06 0.39 -0.33 -0.55 8.50 7.96 3d03A1 CYS 95 HA -0.12 0.20 0.79 -0.75 4.58 4.71 3d03A1 CYS 95 HB2 -0.09 0.02 -0.21 -0.04 2.97 2.65 3d03A1 CYS 95 HB3 -0.01 -0.04 0.11 -0.04 2.97 2.98 3d03A1 PRO 96 HA -0.01 0.13 0.41 -0.51 4.44 4.46 3d03A1 PRO 96 HB2 -0.00 -0.04 0.03 -0.04 2.28 2.23 3d03A1 PRO 96 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 3d03A1 PRO 96 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.00 3d03A1 PRO 96 HG3 -0.03 0.09 0.06 -0.04 2.03 2.10 3d03A1 PRO 96 HD2 -0.06 0.09 0.08 -0.04 3.68 3.75 3d03A1 PRO 96 HD3 -0.06 0.26 -0.28 -0.04 3.65 3.54 3d03A1 GLN 97 H 0.02 0.13 -0.39 -0.55 8.47 7.69 3d03A1 GLN 97 HA 0.05 0.09 0.41 -0.75 4.36 4.15 3d03A1 GLN 97 HB2 0.12 0.01 0.14 -0.04 2.15 2.37 3d03A1 GLN 97 HB3 0.09 -0.00 0.08 -0.04 2.02 2.15 3d03A1 GLN 97 HG2 0.12 0.01 -0.07 -0.04 2.40 2.42 3d03A1 GLN 97 HG3 0.27 0.00 -0.04 -0.04 2.39 2.59 3d03A1 GLN 97 HE21 0.04 0.04 0.02 -0.04 6.97 7.02 3d03A1 GLN 97 HE22 0.11 -0.01 0.02 -0.04 7.69 7.77 3d03A1 LEU 98 H 0.03 0.37 -0.38 -0.55 8.37 7.85 3d03A1 LEU 98 HA 0.01 0.12 0.50 -0.75 4.35 4.22 3d03A1 LEU 98 HB2 0.05 0.14 0.05 -0.04 1.64 1.84 3d03A1 LEU 98 HB3 0.04 -0.15 -0.07 -0.04 1.64 1.42 3d03A1 LEU 98 HG 0.06 0.05 0.02 -0.04 1.64 1.74 3d03A1 LEU 98 HD13 0.24 0.03 -0.07 -0.04 0.93 1.09 3d03A1 LEU 98 HD23 0.05 0.01 -0.18 -0.04 0.89 0.72 3d03A1 GLY 99 H 0.01 0.36 -0.06 -0.55 8.43 8.20 3d03A1 GLY 99 HA2 0.01 0.07 0.25 -0.51 4.01 3.82 3d03A1 GLY 99 HA3 -0.01 0.10 0.74 -0.51 4.01 4.34 3d03A1 SER 100 H -0.01 0.12 0.14 -0.55 8.46 8.17 3d03A1 SER 100 HA -0.01 0.27 0.89 -0.75 4.49 4.89 3d03A1 SER 100 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 3d03A1 SER 100 HB3 -0.01 0.08 -0.07 -0.04 3.93 3.89 3d03A1 ASP 101 H -0.02 0.24 -0.06 -0.55 8.40 8.01 3d03A1 ASP 101 HA -0.01 0.17 0.90 -0.75 4.63 4.94 3d03A1 ASP 101 HB2 -0.01 0.06 0.02 -0.04 2.71 2.73 3d03A1 ASP 101 HB3 -0.03 0.11 0.13 -0.04 2.70 2.87 3d03A1 ALA 102 H -0.01 0.24 0.05 -0.55 8.40 8.13 3d03A1 ALA 102 HA -0.00 0.15 0.21 -0.75 4.34 3.94 3d03A1 ALA 102 HB3 -0.00 -0.01 -0.10 -0.04 1.41 1.26 3d03A1 ASN 103 H -0.02 0.05 -0.35 -0.55 8.53 7.67 3d03A1 ASN 103 HA -0.02 0.14 0.63 -0.75 4.76 4.75 3d03A1 ASN 103 HB2 -0.01 0.00 0.02 -0.04 2.88 2.85 3d03A1 ASN 103 HB3 -0.01 0.03 0.11 -0.04 2.79 2.88 3d03A1 ASN 103 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 3d03A1 ASN 103 HD22 -0.01 0.04 0.00 -0.04 7.74 7.74 3d03A1 ASN 104 H -0.04 0.44 -0.38 -0.55 8.53 8.01 3d03A1 ASN 104 HA -0.09 0.14 0.71 -0.75 4.76 4.77 3d03A1 ASN 104 HB2 -0.05 -0.04 0.07 -0.04 2.88 2.81 3d03A1 ASN 104 HB3 -0.11 0.04 0.16 -0.04 2.79 2.85 3d03A1 ASN 104 HD21 -0.01 -0.01 -0.13 -0.04 7.03 6.84 3d03A1 ASN 104 HD22 -0.02 -0.07 -0.19 -0.04 7.74 7.42 3d03A1 MET 105 H -0.09 0.10 -0.11 -0.55 8.47 7.83 3d03A1 MET 105 HA -0.08 0.35 0.71 -0.75 4.52 4.74 3d03A1 MET 105 HB2 -0.11 -0.10 0.15 -0.04 2.15 2.05 3d03A1 MET 105 HB3 -0.05 0.04 -0.01 -0.04 2.03 1.97 3d03A1 MET 105 HG2 0.00 0.11 -0.19 -0.04 2.63 2.51 3d03A1 MET 105 HG3 -0.03 -0.02 -0.07 -0.04 2.56 2.39 3d03A1 MET 105 HE3 -0.19 0.00 0.03 -0.04 2.10 1.90 3d03A1 ARG 106 H -0.20 0.53 0.44 -0.55 8.46 8.67 3d03A1 ARG 106 HA -0.11 0.06 0.29 -0.75 4.34 3.82 3d03A1 ARG 106 HB2 -0.71 0.22 0.34 -0.04 1.90 1.71 3d03A1 ARG 106 HB3 -0.41 -0.11 0.24 -0.04 1.80 1.48 3d03A1 ARG 106 HG2 -0.78 0.07 -0.02 -0.04 1.67 0.90 3d03A1 ARG 106 HG3 -2.42 -0.00 -0.12 -0.04 1.67 -0.92 3d03A1 ARG 106 HD2 -1.11 -0.01 -0.05 -0.04 3.22 2.01 3d03A1 ARG 106 HD3 -0.49 -0.08 -0.13 -0.04 3.22 2.48 3d03A1 CYS 107 H 0.08 0.50 0.37 -0.55 8.50 8.91 3d03A1 CYS 107 HA 0.22 0.09 0.51 -0.75 4.58 4.64 3d03A1 CYS 107 HB2 0.19 0.01 0.12 -0.04 2.97 3.25 3d03A1 CYS 107 HB3 0.10 0.34 -0.25 -0.04 2.97 3.11 3d03A1 ALA 108 H 0.37 0.23 0.23 -0.55 8.40 8.69 3d03A1 ALA 108 HA 0.32 0.41 1.13 -0.75 4.34 5.44 3d03A1 ALA 108 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 3d03A1 VAL 109 H 0.14 0.65 0.36 -0.55 8.24 8.84 3d03A1 VAL 109 HA 0.08 0.15 1.00 -0.75 4.13 4.61 3d03A1 VAL 109 HB 0.14 -0.02 0.13 -0.04 2.12 2.33 3d03A1 VAL 109 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 3d03A1 VAL 109 HG23 -0.22 0.02 -0.21 -0.04 0.95 0.50 3d03A1 ASP 110 H 0.00 0.16 0.16 -0.55 8.40 8.18 3d03A1 ASP 110 HA 0.02 0.27 0.81 -0.75 4.63 4.99 3d03A1 ASP 110 HB2 0.01 -0.04 -0.05 -0.04 2.71 2.59 3d03A1 ASP 110 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 3d03A1 ASP 111 H -0.19 0.02 -0.07 -0.55 8.40 7.62 3d03A1 ASP 111 HA -0.20 0.07 0.31 -0.75 4.63 4.05 3d03A1 ASP 111 HB2 -1.34 -0.00 -0.01 -0.04 2.71 1.31 3d03A1 ASP 111 HB3 -0.72 0.04 0.02 -0.04 2.70 2.00 3d03A1 PHE 112 H -0.04 0.07 -0.37 -0.55 8.34 7.45 3d03A1 PHE 112 HA 0.04 0.22 0.77 -0.75 4.62 4.90 3d03A1 PHE 112 HB2 0.09 0.17 -0.02 -0.04 3.15 3.36 3d03A1 PHE 112 HB3 0.04 -0.05 0.10 -0.04 3.06 3.12 3d03A1 PHE 112 HD2 0.07 0.09 -0.07 -0.04 7.28 7.32 3d03A1 PHE 112 HE2 0.08 0.02 -0.07 -0.04 7.38 7.36 3d03A1 PHE 112 HZ 0.11 0.06 -0.10 -0.04 7.32 7.34 3d03A1 ALA 113 H 0.22 0.14 0.11 -0.55 8.40 8.32 3d03A1 ALA 113 HA 0.10 0.09 0.37 -0.75 4.34 4.15 3d03A1 ALA 113 HB3 0.10 -0.00 0.07 -0.04 1.41 1.54 3d03A1 THR 114 H 0.26 -0.01 -0.37 -0.55 8.28 7.61 3d03A1 THR 114 HA 0.14 0.30 0.76 -0.75 4.39 4.84 3d03A1 THR 114 HB 0.54 -0.11 -0.12 -0.04 4.32 4.59 3d03A1 THR 114 HG23 0.13 0.03 -0.43 -0.04 1.22 0.91 3d03A1 ARG 115 H 0.06 0.68 0.19 -0.55 8.46 8.84 3d03A1 ARG 115 HA 0.10 0.14 0.60 -0.75 4.34 4.42 3d03A1 ARG 115 HB2 -0.00 0.06 0.07 -0.04 1.90 1.98 3d03A1 ARG 115 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.83 3d03A1 ARG 115 HG2 -0.04 -0.08 -0.31 -0.04 1.67 1.20 3d03A1 ARG 115 HG3 0.01 0.02 -0.04 -0.04 1.67 1.62 3d03A1 ARG 115 HD2 -0.12 0.06 -0.12 -0.04 3.22 3.01 3d03A1 ARG 115 HD3 -0.13 -0.10 -0.11 -0.04 3.22 2.84 3d03A1 LEU 116 H 0.13 0.47 0.37 -0.55 8.37 8.79 3d03A1 LEU 116 HA -0.00 0.26 1.03 -0.75 4.35 4.88 3d03A1 LEU 116 HB2 0.19 -0.12 0.07 -0.04 1.64 1.73 3d03A1 LEU 116 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 3d03A1 LEU 116 HG 0.35 0.08 0.01 -0.04 1.64 2.03 3d03A1 LEU 116 HD13 0.32 -0.02 -0.11 -0.04 0.93 1.08 3d03A1 LEU 116 HD23 0.51 0.01 -0.30 -0.04 0.89 1.08 3d03A1 LEU 117 H -0.19 0.71 0.35 -0.55 8.37 8.69 3d03A1 LEU 117 HA 0.23 0.21 1.02 -0.75 4.35 5.06 3d03A1 LEU 117 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.64 3d03A1 LEU 117 HB3 0.21 -0.03 -0.01 -0.04 1.64 1.76 3d03A1 LEU 117 HG -0.09 0.02 -0.39 -0.04 1.64 1.14 3d03A1 LEU 117 HD13 -0.18 -0.00 -0.17 -0.04 0.93 0.53 3d03A1 LEU 117 HD23 -0.17 0.04 -0.13 -0.04 0.89 0.59 3d03A1 PHE 118 H 0.42 0.76 0.36 -0.55 8.34 9.33 3d03A1 PHE 118 HA 0.22 0.20 1.04 -0.75 4.62 5.33 3d03A1 PHE 118 HB2 0.10 -0.05 0.13 -0.04 3.15 3.29 3d03A1 PHE 118 HB3 0.11 0.01 -0.06 -0.04 3.06 3.08 3d03A1 PHE 118 HD2 0.04 0.07 -0.18 -0.04 7.28 7.17 3d03A1 PHE 118 HE2 -0.64 -0.01 -0.17 -0.04 7.38 6.52 3d03A1 PHE 118 HZ -0.42 0.02 -0.16 -0.04 7.32 6.72 3d03A1 ILE 119 H 0.18 0.58 0.34 -0.55 8.25 8.81 3d03A1 ILE 119 HA -0.05 0.24 0.99 -0.75 4.18 4.60 3d03A1 ILE 119 HB -0.01 -0.06 0.03 -0.04 1.89 1.81 3d03A1 ILE 119 HG12 0.08 0.17 -0.03 -0.04 1.49 1.68 3d03A1 ILE 119 HG13 0.06 -0.14 -0.20 -0.04 1.21 0.90 3d03A1 ILE 119 HG23 0.09 0.00 -0.24 -0.04 0.93 0.75 3d03A1 ILE 119 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 3d03A1 ASP 120 H -0.05 0.25 0.21 -0.55 8.40 8.26 3d03A1 ASP 120 HA 0.00 0.08 0.94 -0.75 4.63 4.89 3d03A1 ASP 120 HB2 -0.10 0.13 0.13 -0.04 2.71 2.82 3d03A1 ASP 120 HB3 -0.07 0.04 0.25 -0.04 2.70 2.88 3d03A1 SER 121 H 0.11 0.10 0.20 -0.55 8.46 8.32 3d03A1 SER 121 HA 0.02 0.31 0.83 -0.75 4.49 4.90 3d03A1 SER 121 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 3d03A1 SER 121 HB3 0.07 0.09 -0.01 -0.04 3.93 4.03 3d03A1 SER 122 H 0.07 -0.01 -0.14 -0.55 8.46 7.83 3d03A1 SER 122 HA 0.16 0.14 0.36 -0.75 4.49 4.39 3d03A1 SER 122 HB2 0.07 0.12 -0.22 -0.04 3.95 3.88 3d03A1 SER 122 HB3 0.07 -0.17 -0.33 -0.04 3.93 3.46 3d03A1 ARG 123 H 0.04 0.36 0.15 -0.55 8.46 8.46 3d03A1 ARG 123 HA 0.02 0.07 0.76 -0.75 4.34 4.43 3d03A1 ARG 123 HB2 0.07 0.03 -0.18 -0.04 1.90 1.78 3d03A1 ARG 123 HB3 -0.02 0.06 -0.05 -0.04 1.80 1.75 3d03A1 ARG 123 HG2 -0.04 -0.09 0.09 -0.04 1.67 1.58 3d03A1 ARG 123 HG3 -0.04 -0.05 -0.05 -0.04 1.67 1.49 3d03A1 ARG 123 HD2 -0.12 0.19 -0.15 -0.04 3.22 3.10 3d03A1 ARG 123 HD3 -0.24 -0.06 -0.03 -0.04 3.22 2.85 3d03A1 ALA 124 H -0.01 0.09 0.12 -0.55 8.40 8.05 3d03A1 ALA 124 HA 0.00 0.04 0.54 -0.75 4.34 4.16 3d03A1 ALA 124 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 3d03A1 GLY 125 H -0.00 0.15 0.25 -0.55 8.43 8.28 3d03A1 GLY 125 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 3d03A1 GLY 125 HA3 -0.03 0.07 0.28 -0.51 4.01 3.82 3d03A1 THR 126 H -0.00 0.40 -0.12 -0.55 8.28 8.01 3d03A1 THR 126 HA 0.01 0.10 0.73 -0.75 4.39 4.48 3d03A1 THR 126 HB -0.03 0.09 -0.12 -0.04 4.32 4.22 3d03A1 THR 126 HG23 -0.04 0.07 -0.17 -0.04 1.22 1.04 3d03A1 SER 127 H 0.06 0.14 0.18 -0.55 8.46 8.29 3d03A1 SER 127 HA 0.16 0.10 0.88 -0.75 4.49 4.87 3d03A1 SER 127 HB2 0.13 0.02 0.08 -0.04 3.95 4.14 3d03A1 SER 127 HB3 0.25 0.03 0.11 -0.04 3.93 4.28 3d03A1 LYS 128 H 0.07 -0.07 0.01 -0.55 8.42 7.88 3d03A1 LYS 128 HA 0.11 0.31 0.54 -0.75 4.32 4.53 3d03A1 LYS 128 HB2 0.03 -0.10 0.03 -0.04 1.87 1.79 3d03A1 LYS 128 HB3 0.06 0.09 0.10 -0.04 1.79 2.00 3d03A1 LYS 128 HG2 0.08 0.19 0.19 -0.04 1.46 1.89 3d03A1 LYS 128 HG3 0.06 -0.18 0.12 -0.04 1.46 1.42 3d03A1 LYS 128 HD2 0.07 0.00 0.06 -0.04 1.69 1.78 3d03A1 LYS 128 HD3 0.05 0.06 0.08 -0.04 1.68 1.83 3d03A1 LYS 128 HE2 0.01 -0.04 0.05 -0.04 2.99 2.96 3d03A1 LYS 128 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3d03A1 GLY 129 H -0.20 0.52 -0.06 -0.55 8.43 8.14 3d03A1 GLY 129 HA2 -0.78 0.24 0.65 -0.51 4.01 3.61 3d03A1 GLY 129 HA3 -0.67 -0.09 0.23 -0.51 4.01 2.97 3d03A1 TRP 130 H -0.03 0.72 0.18 -0.55 7.97 8.30 3d03A1 TRP 130 HA -0.10 -0.11 0.63 -0.75 4.62 4.28 3d03A1 TRP 130 HB2 -0.09 0.11 -0.32 -0.04 3.23 2.89 3d03A1 TRP 130 HB3 -0.08 0.05 -0.10 -0.04 3.23 3.06 3d03A1 TRP 130 HD1 -0.04 -0.04 -0.29 -0.04 7.22 6.81 3d03A1 TRP 130 HE1 -0.02 -0.09 -0.11 -0.04 10.20 9.94 3d03A1 TRP 130 HE3 -0.05 0.08 0.07 -0.04 7.59 7.65 3d03A1 TRP 130 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 3d03A1 TRP 130 HZ3 -0.00 0.03 -0.08 -0.04 7.13 7.03 3d03A1 TRP 130 HH2 0.01 0.01 -0.03 -0.04 7.19 7.15 3d03A1 LEU 131 H -0.80 0.10 0.02 -0.55 8.37 7.14 3d03A1 LEU 131 HA -0.20 0.15 0.83 -0.75 4.35 4.38 3d03A1 LEU 131 HB2 -0.49 0.01 0.09 -0.04 1.64 1.21 3d03A1 LEU 131 HB3 -0.25 0.05 -0.04 -0.04 1.64 1.37 3d03A1 LEU 131 HG -0.24 -0.12 -0.20 -0.04 1.64 1.05 3d03A1 LEU 131 HD13 -0.22 0.04 -0.10 -0.04 0.93 0.61 3d03A1 LEU 131 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.69 3d03A1 THR 132 H -0.06 0.21 0.16 -0.55 8.28 8.04 3d03A1 THR 132 HA 0.09 0.15 0.40 -0.75 4.39 4.27 3d03A1 THR 132 HB 0.10 -0.06 0.17 -0.04 4.32 4.50 3d03A1 THR 132 HG23 0.20 0.08 0.05 -0.04 1.22 1.51 3d03A1 ASP 133 H 0.08 0.19 0.18 -0.55 8.40 8.30 3d03A1 ASP 133 HA -0.00 0.12 0.51 -0.75 4.63 4.51 3d03A1 ASP 133 HB2 0.05 -0.05 0.14 -0.04 2.71 2.82 3d03A1 ASP 133 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 3d03A1 GLU 134 H 0.04 0.10 -0.08 -0.55 8.60 8.11 3d03A1 GLU 134 HA 0.06 0.11 0.52 -0.75 4.29 4.23 3d03A1 GLU 134 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 3d03A1 GLU 134 HB3 0.00 0.10 -0.09 -0.04 1.99 1.97 3d03A1 GLU 134 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 3d03A1 GLU 134 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 3d03A1 THR 135 H 0.01 0.04 -0.27 -0.55 8.28 7.51 3d03A1 THR 135 HA 0.03 0.12 0.42 -0.75 4.39 4.20 3d03A1 THR 135 HB -0.03 0.02 0.14 -0.04 4.32 4.40 3d03A1 THR 135 HG23 0.00 0.02 -0.09 -0.04 1.22 1.12 3d03A1 ILE 136 H -0.00 0.55 -0.12 -0.55 8.25 8.12 3d03A1 ILE 136 HA 0.02 0.03 0.27 -0.75 4.18 3.75 3d03A1 ILE 136 HB -0.04 0.05 0.09 -0.04 1.89 1.95 3d03A1 ILE 136 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 3d03A1 ILE 136 HG13 -0.07 -0.07 -0.13 -0.04 1.21 0.90 3d03A1 ILE 136 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 3d03A1 ILE 136 HD13 -0.20 0.03 -0.18 -0.04 0.88 0.49 3d03A1 SER 137 H 0.06 0.53 -0.17 -0.55 8.46 8.33 3d03A1 SER 137 HA 0.04 0.02 0.42 -0.75 4.49 4.21 3d03A1 SER 137 HB2 0.04 -0.05 0.09 -0.04 3.95 3.99 3d03A1 SER 137 HB3 0.07 0.17 0.21 -0.04 3.93 4.33 3d03A1 TRP 138 H 0.27 0.56 -0.17 -0.55 7.97 8.07 3d03A1 TRP 138 HA -0.01 0.01 0.55 -0.75 4.62 4.42 3d03A1 TRP 138 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 3d03A1 TRP 138 HB3 -0.01 0.11 0.17 -0.04 3.23 3.45 3d03A1 TRP 138 HD1 0.01 -0.03 -0.00 -0.04 7.22 7.16 3d03A1 TRP 138 HE1 0.02 0.01 -0.04 -0.04 10.20 10.15 3d03A1 TRP 138 HE3 -0.02 0.06 -0.20 -0.04 7.59 7.39 3d03A1 TRP 138 HZ2 0.05 -0.07 -0.23 -0.04 7.44 7.15 3d03A1 TRP 138 HZ3 -0.01 -0.03 -0.16 -0.04 7.13 6.88 3d03A1 TRP 138 HH2 0.05 0.10 -0.22 -0.04 7.19 7.08 3d03A1 LEU 139 H 0.29 0.62 -0.06 -0.55 8.37 8.67 3d03A1 LEU 139 HA -0.20 0.02 0.45 -0.75 4.35 3.87 3d03A1 LEU 139 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 3d03A1 LEU 139 HB3 -0.05 0.02 -0.10 -0.04 1.64 1.47 3d03A1 LEU 139 HG -0.02 0.01 -0.08 -0.04 1.64 1.52 3d03A1 LEU 139 HD13 0.27 -0.00 -0.08 -0.04 0.93 1.07 3d03A1 LEU 139 HD23 0.06 -0.02 -0.15 -0.04 0.89 0.74 3d03A1 GLU 140 H -0.04 0.65 -0.04 -0.55 8.60 8.62 3d03A1 GLU 140 HA -0.26 0.03 0.50 -0.75 4.29 3.81 3d03A1 GLU 140 HB2 -0.00 0.06 0.12 -0.04 2.09 2.23 3d03A1 GLU 140 HB3 -0.01 0.12 0.15 -0.04 1.99 2.20 3d03A1 GLU 140 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.17 3d03A1 GLU 140 HG3 0.14 -0.01 0.02 -0.04 2.34 2.44 3d03A1 ALA 141 H -0.10 0.50 -0.17 -0.55 8.40 8.09 3d03A1 ALA 141 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 3d03A1 ALA 141 HB3 -0.09 0.03 0.12 -0.04 1.41 1.42 3d03A1 GLN 142 H -0.46 0.59 -0.13 -0.55 8.47 7.92 3d03A1 GLN 142 HA -0.35 0.00 0.44 -0.75 4.36 3.70 3d03A1 GLN 142 HB2 -0.63 0.09 0.13 -0.04 2.15 1.71 3d03A1 GLN 142 HB3 -0.47 -0.01 -0.11 -0.04 2.02 1.39 3d03A1 GLN 142 HG2 -1.53 0.13 0.03 -0.04 2.40 1.00 3d03A1 GLN 142 HG3 -1.88 -0.06 -0.07 -0.04 2.39 0.33 3d03A1 GLN 142 HE21 -0.17 -0.01 -0.03 -0.04 6.97 6.71 3d03A1 GLN 142 HE22 -0.68 -0.01 -0.04 -0.04 7.69 6.91 3d03A1 LEU 143 H -0.39 0.56 -0.16 -0.55 8.37 7.83 3d03A1 LEU 143 HA -0.28 0.08 0.43 -0.75 4.35 3.83 3d03A1 LEU 143 HB2 -1.05 0.06 0.14 -0.04 1.64 0.75 3d03A1 LEU 143 HB3 -1.10 -0.02 -0.03 -0.04 1.64 0.44 3d03A1 LEU 143 HG -0.36 0.11 0.00 -0.04 1.64 1.35 3d03A1 LEU 143 HD13 -0.33 -0.03 -0.12 -0.04 0.93 0.41 3d03A1 LEU 143 HD23 -0.21 -0.01 -0.13 -0.04 0.89 0.49 3d03A1 PHE 144 H -0.14 0.60 -0.08 -0.55 8.34 8.16 3d03A1 PHE 144 HA 0.17 0.05 0.45 -0.75 4.62 4.54 3d03A1 PHE 144 HB2 0.12 0.02 0.09 -0.04 3.15 3.34 3d03A1 PHE 144 HB3 -0.04 0.01 0.15 -0.04 3.06 3.13 3d03A1 PHE 144 HD2 0.10 0.01 0.00 -0.04 7.28 7.36 3d03A1 PHE 144 HE2 0.02 -0.03 -0.01 -0.04 7.38 7.32 3d03A1 PHE 144 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.24 3d03A1 GLU 145 H -0.08 0.64 -0.07 -0.55 8.60 8.54 3d03A1 GLU 145 HA -0.31 -0.01 0.47 -0.75 4.29 3.69 3d03A1 GLU 145 HB2 -0.14 0.20 0.18 -0.04 2.09 2.29 3d03A1 GLU 145 HB3 -0.13 -0.04 -0.04 -0.04 1.99 1.75 3d03A1 GLU 145 HG2 -0.08 -0.06 0.01 -0.04 2.34 2.17 3d03A1 GLU 145 HG3 -0.14 -0.05 0.05 -0.04 2.34 2.17 3d03A1 GLY 146 H -0.14 0.37 -0.42 -0.55 8.43 7.69 3d03A1 GLY 146 HA2 -0.09 -0.06 0.30 -0.51 4.01 3.65 3d03A1 GLY 146 HA3 -0.10 0.11 0.25 -0.51 4.01 3.76 3d03A1 GLY 147 H -0.08 0.29 -0.51 -0.55 8.43 7.58 3d03A1 GLY 147 HA2 -0.02 0.03 0.30 -0.51 4.01 3.80 3d03A1 GLY 147 HA3 -0.06 -0.09 0.36 -0.51 4.01 3.72 3d03A1 ASP 148 H -0.02 0.06 0.24 -0.55 8.40 8.13 3d03A1 ASP 148 HA 0.01 0.02 0.45 -0.75 4.63 4.35 3d03A1 ASP 148 HB2 -0.01 -0.01 0.17 -0.04 2.71 2.82 3d03A1 ASP 148 HB3 0.00 0.01 -0.06 -0.04 2.70 2.62 3d03A1 LYS 149 H -0.01 0.45 -0.19 -0.55 8.42 8.12 3d03A1 LYS 149 HA 0.02 0.05 0.31 -0.75 4.32 3.94 3d03A1 LYS 149 HB2 0.00 -0.11 0.12 -0.04 1.87 1.84 3d03A1 LYS 149 HB3 -0.01 0.05 0.17 -0.04 1.79 1.96 3d03A1 LYS 149 HG2 0.03 0.12 -0.02 -0.04 1.46 1.55 3d03A1 LYS 149 HG3 0.04 0.15 0.12 -0.04 1.46 1.73 3d03A1 LYS 149 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 3d03A1 LYS 149 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 3d03A1 LYS 149 HE2 0.07 -0.04 -0.44 -0.04 2.99 2.54 3d03A1 LYS 149 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3d03A1 PRO 150 HA -0.01 0.23 0.62 -0.51 4.44 4.77 3d03A1 PRO 150 HB2 0.02 -0.07 0.04 -0.04 2.28 2.24 3d03A1 PRO 150 HB3 0.01 0.05 0.20 -0.04 2.02 2.24 3d03A1 PRO 150 HG2 0.10 -0.04 0.05 -0.04 2.03 2.10 3d03A1 PRO 150 HG3 0.06 0.02 0.11 -0.04 2.03 2.18 3d03A1 PRO 150 HD2 0.05 0.19 0.32 -0.04 3.68 4.20 3d03A1 PRO 150 HD3 0.03 0.14 0.28 -0.04 3.65 4.07 3d03A1 ALA 151 H -0.09 0.56 0.41 -0.55 8.40 8.73 3d03A1 ALA 151 HA -0.07 0.26 0.96 -0.75 4.34 4.73 3d03A1 ALA 151 HB3 -0.13 -0.01 -0.14 -0.04 1.41 1.09 3d03A1 THR 152 H -0.19 0.69 0.30 -0.55 8.28 8.54 3d03A1 THR 152 HA -0.52 0.19 0.98 -0.75 4.39 4.28 3d03A1 THR 152 HB -0.44 0.02 0.02 -0.04 4.32 3.89 3d03A1 THR 152 HG23 -1.04 -0.03 -0.30 -0.04 1.22 -0.18 3d03A1 ILE 153 H -0.45 0.67 0.34 -0.55 8.25 8.26 3d03A1 ILE 153 HA -0.23 0.25 1.05 -0.75 4.18 4.49 3d03A1 ILE 153 HB -0.22 -0.00 0.14 -0.04 1.89 1.77 3d03A1 ILE 153 HG12 -0.08 0.01 -0.08 -0.04 1.49 1.29 3d03A1 ILE 153 HG13 -0.18 0.00 -0.19 -0.04 1.21 0.80 3d03A1 ILE 153 HG23 -0.05 -0.03 -0.27 -0.04 0.93 0.55 3d03A1 ILE 153 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 3d03A1 PHE 154 H -0.06 0.79 0.43 -0.55 8.34 8.94 3d03A1 PHE 154 HA 0.04 0.27 0.99 -0.75 4.62 5.17 3d03A1 PHE 154 HB2 -0.12 -0.05 0.15 -0.04 3.15 3.09 3d03A1 PHE 154 HB3 0.13 -0.03 -0.02 -0.04 3.06 3.09 3d03A1 PHE 154 HD2 -0.59 0.03 -0.14 -0.04 7.28 6.54 3d03A1 PHE 154 HE2 -0.22 0.00 -0.15 -0.04 7.38 6.97 3d03A1 PHE 154 HZ 0.11 0.01 -0.18 -0.04 7.32 7.23 3d03A1 MET 155 H 0.17 0.78 0.30 -0.55 8.47 9.18 3d03A1 MET 155 HA 0.17 0.20 0.64 -0.75 4.52 4.77 3d03A1 MET 155 HB2 0.09 -0.18 -0.01 -0.04 2.15 2.01 3d03A1 MET 155 HB3 0.06 0.04 -0.15 -0.04 2.03 1.93 3d03A1 MET 155 HG2 0.02 0.09 -0.19 -0.04 2.63 2.51 3d03A1 MET 155 HG3 0.06 0.07 -0.41 -0.04 2.56 2.23 3d03A1 MET 155 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.93 3d03A1 HIS 156 H 0.22 0.05 0.16 -0.55 8.41 8.30 3d03A1 HIS 156 HA 0.08 0.12 0.65 -0.75 4.63 4.73 3d03A1 HIS 156 HB2 0.04 0.24 0.18 -0.04 3.26 3.68 3d03A1 HIS 156 HB3 0.01 -0.11 0.21 -0.04 3.20 3.27 3d03A1 HIS 156 HD2 -1.04 0.11 -0.01 -0.04 6.97 5.98 3d03A1 HIS 156 HE1 0.07 0.03 -0.04 -0.04 7.75 7.77 3d03A1 HIS 157 H 0.25 -0.03 -0.04 -0.55 8.41 8.05 3d03A1 HIS 157 HA -0.19 0.22 0.44 -0.75 4.63 4.35 3d03A1 HIS 157 HB2 -0.04 -0.12 -0.02 -0.04 3.26 3.04 3d03A1 HIS 157 HB3 -0.08 0.08 -0.12 -0.04 3.20 3.04 3d03A1 HIS 157 HD2 -0.44 0.43 0.07 -0.04 6.97 6.98 3d03A1 HIS 157 HE1 0.05 -0.17 -0.19 -0.04 7.75 7.40 3d03A1 PRO 158 HA 0.02 0.16 0.37 -0.51 4.44 4.49 3d03A1 PRO 158 HB2 0.06 0.08 0.01 -0.04 2.28 2.39 3d03A1 PRO 158 HB3 0.05 0.07 0.02 -0.04 2.02 2.12 3d03A1 PRO 158 HG2 0.13 -0.00 0.05 -0.04 2.03 2.17 3d03A1 PRO 158 HG3 0.09 0.09 0.07 -0.04 2.03 2.24 3d03A1 PRO 158 HD2 0.22 0.05 0.19 -0.04 3.68 4.10 3d03A1 PRO 158 HD3 0.07 0.32 0.21 -0.04 3.65 4.21 3d03A1 PRO 159 HA -0.05 0.04 0.64 -0.51 4.44 4.56 3d03A1 PRO 159 HB2 -0.13 0.01 0.08 -0.04 2.28 2.21 3d03A1 PRO 159 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.93 3d03A1 PRO 159 HG2 -0.11 0.06 -0.15 -0.04 2.03 1.79 3d03A1 PRO 159 HG3 -0.10 0.06 -0.07 -0.04 2.03 1.87 3d03A1 PRO 159 HD2 -0.04 0.12 0.05 -0.04 3.68 3.77 3d03A1 PRO 159 HD3 -0.03 0.18 0.07 -0.04 3.65 3.83 3d03A1 LEU 160 H -0.01 0.27 -0.37 -0.55 8.37 7.72 3d03A1 LEU 160 HA -0.03 0.10 0.47 -0.75 4.35 4.14 3d03A1 LEU 160 HB2 -0.05 0.03 0.05 -0.04 1.64 1.63 3d03A1 LEU 160 HB3 -0.12 0.01 -0.32 -0.04 1.64 1.16 3d03A1 LEU 160 HG 0.01 0.22 -0.28 -0.04 1.64 1.55 3d03A1 LEU 160 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3d03A1 LEU 160 HD23 -0.03 -0.03 -0.20 -0.04 0.89 0.60 3d03A1 PRO 161 HA 0.04 0.07 0.59 -0.51 4.44 4.63 3d03A1 PRO 161 HB2 0.04 -0.06 -0.05 -0.04 2.28 2.17 3d03A1 PRO 161 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 3d03A1 PRO 161 HG2 0.04 0.04 0.03 -0.04 2.03 2.09 3d03A1 PRO 161 HG3 0.03 0.07 0.03 -0.04 2.03 2.11 3d03A1 PRO 161 HD2 0.01 0.11 0.17 -0.04 3.68 3.93 3d03A1 PRO 161 HD3 0.02 0.15 0.09 -0.04 3.65 3.86 3d03A1 LEU 162 H 0.05 0.01 0.16 -0.55 8.37 8.05 3d03A1 LEU 162 HA 0.11 0.28 0.75 -0.75 4.35 4.74 3d03A1 LEU 162 HB2 0.13 -0.09 0.00 -0.04 1.64 1.64 3d03A1 LEU 162 HB3 0.19 0.04 0.05 -0.04 1.64 1.88 3d03A1 LEU 162 HG 0.07 0.10 -0.35 -0.04 1.64 1.41 3d03A1 LEU 162 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.87 3d03A1 LEU 162 HD23 0.06 0.04 -0.24 -0.04 0.89 0.71 3d03A1 GLY 163 H 0.06 0.04 -0.01 -0.55 8.43 7.97 3d03A1 GLY 163 HA2 0.04 0.05 0.25 -0.51 4.01 3.83 3d03A1 GLY 163 HA3 0.28 0.16 0.48 -0.51 4.01 4.42 3d03A1 ASN 164 H -0.08 -0.07 -0.30 -0.55 8.53 7.53 3d03A1 ASN 164 HA -0.84 0.21 0.63 -0.75 4.76 4.02 3d03A1 ASN 164 HB2 -0.34 0.12 -0.04 -0.04 2.88 2.58 3d03A1 ASN 164 HB3 -0.13 -0.11 0.12 -0.04 2.79 2.62 3d03A1 ASN 164 HD21 -0.04 0.23 -0.06 -0.04 7.03 7.12 3d03A1 ASN 164 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 3d03A1 ALA 165 H -0.29 0.84 0.32 -0.55 8.40 8.73 3d03A1 ALA 165 HA -0.14 0.00 0.17 -0.75 4.34 3.61 3d03A1 ALA 165 HB3 -0.13 0.10 -0.35 -0.04 1.41 0.99 3d03A1 GLN 166 H -0.12 0.07 -0.15 -0.55 8.47 7.73 3d03A1 GLN 166 HA -0.05 0.14 0.54 -0.75 4.36 4.23 3d03A1 GLN 166 HB2 -0.05 0.05 0.08 -0.04 2.15 2.19 3d03A1 GLN 166 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 3d03A1 GLN 166 HG2 -0.04 -0.02 -0.16 -0.04 2.40 2.14 3d03A1 GLN 166 HG3 -0.04 0.03 0.02 -0.04 2.39 2.35 3d03A1 GLN 166 HE21 0.02 0.12 -0.16 -0.04 6.97 6.91 3d03A1 GLN 166 HE22 -0.02 -0.05 -0.06 -0.04 7.69 7.52 3d03A1 MET 167 H -0.09 0.05 -0.25 -0.55 8.47 7.63 3d03A1 MET 167 HA -0.05 0.18 0.38 -0.75 4.52 4.27 3d03A1 MET 167 HB2 -0.05 -0.07 0.03 -0.04 2.15 2.01 3d03A1 MET 167 HB3 -0.04 0.00 -0.08 -0.04 2.03 1.87 3d03A1 MET 167 HG2 -0.07 -0.05 -0.08 -0.04 2.63 2.40 3d03A1 MET 167 HG3 -0.05 0.07 -0.03 -0.04 2.56 2.51 3d03A1 MET 167 HE3 -0.12 0.10 -0.02 -0.04 2.10 2.02 3d03A1 ASP 168 H -0.05 0.67 0.06 -0.55 8.40 8.54 3d03A1 ASP 168 HA 0.04 -0.03 0.39 -0.75 4.63 4.27 3d03A1 ASP 168 HB2 -0.04 0.21 0.01 -0.04 2.71 2.85 3d03A1 ASP 168 HB3 0.00 0.01 -0.08 -0.04 2.70 2.59 3d03A1 PRO 169 HA 0.03 0.03 0.40 -0.51 4.44 4.39 3d03A1 PRO 169 HB2 0.03 0.07 -0.08 -0.04 2.28 2.26 3d03A1 PRO 169 HB3 0.02 -0.03 0.07 -0.04 2.02 2.03 3d03A1 PRO 169 HG2 -0.01 0.17 0.01 -0.04 2.03 2.15 3d03A1 PRO 169 HG3 -0.01 -0.04 0.02 -0.04 2.03 1.96 3d03A1 PRO 169 HD2 -0.01 0.17 -0.54 -0.04 3.68 3.26 3d03A1 PRO 169 HD3 -0.03 0.04 -0.02 -0.04 3.65 3.60 3d03A1 ILE 170 H 0.09 0.36 -0.62 -0.55 8.25 7.53 3d03A1 ILE 170 HA 0.14 0.12 0.86 -0.75 4.18 4.55 3d03A1 ILE 170 HB 0.34 0.02 -0.03 -0.04 1.89 2.18 3d03A1 ILE 170 HG12 0.08 0.06 0.02 -0.04 1.49 1.60 3d03A1 ILE 170 HG13 0.21 0.10 -0.06 -0.04 1.21 1.41 3d03A1 ILE 170 HG23 0.10 -0.04 -0.15 -0.04 0.93 0.80 3d03A1 ILE 170 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.84 3d03A1 ALA 171 H 0.13 0.39 -0.16 -0.55 8.40 8.21 3d03A1 ALA 171 HA 0.25 0.05 0.57 -0.75 4.34 4.45 3d03A1 ALA 171 HB3 0.09 0.02 -0.01 -0.04 1.41 1.47 3d03A1 CYS 172 H 0.06 0.65 0.07 -0.55 8.50 8.73 3d03A1 CYS 172 HA -0.08 -0.09 0.42 -0.75 4.58 4.07 3d03A1 CYS 172 HB2 -0.00 0.33 -0.17 -0.04 2.97 3.09 3d03A1 CYS 172 HB3 -0.07 -0.13 0.05 -0.04 2.97 2.78 3d03A1 GLU 173 H 0.06 0.63 0.19 -0.55 8.60 8.94 3d03A1 GLU 173 HA 0.09 0.12 0.27 -0.75 4.29 4.01 3d03A1 GLU 173 HB2 0.18 0.08 0.13 -0.04 2.09 2.43 3d03A1 GLU 173 HB3 0.49 0.02 0.18 -0.04 1.99 2.65 3d03A1 GLU 173 HG2 0.54 -0.06 -0.14 -0.04 2.34 2.63 3d03A1 GLU 173 HG3 0.20 -0.01 0.04 -0.04 2.34 2.53 3d03A1 ASN 174 H -0.23 0.08 -0.18 -0.55 8.53 7.66 3d03A1 ASN 174 HA -0.20 0.28 0.96 -0.75 4.76 5.05 3d03A1 ASN 174 HB2 -0.71 0.00 0.17 -0.04 2.88 2.30 3d03A1 ASN 174 HB3 -0.50 0.07 -0.01 -0.04 2.79 2.31 3d03A1 ASN 174 HD21 -1.53 0.32 0.12 -0.04 7.03 5.91 3d03A1 ASN 174 HD22 -1.03 0.01 0.06 -0.04 7.74 6.74 3d03A1 GLY 175 H -0.15 0.56 -0.61 -0.55 8.43 7.69 3d03A1 GLY 175 HA2 -0.20 -0.06 0.39 -0.51 4.01 3.63 3d03A1 GLY 175 HA3 -0.13 0.33 0.28 -0.51 4.01 3.98 3d03A1 HIS 176 H -0.12 0.16 -0.34 -0.55 8.41 7.56 3d03A1 HIS 176 HA -0.11 0.07 0.36 -0.75 4.63 4.18 3d03A1 HIS 176 HB2 -0.05 0.02 0.03 -0.04 3.26 3.22 3d03A1 HIS 176 HB3 -0.06 0.05 0.07 -0.04 3.20 3.22 3d03A1 HIS 176 HD2 -0.07 -0.00 -0.29 -0.04 6.97 6.56 3d03A1 HIS 176 HE1 -0.05 0.02 0.03 -0.04 7.75 7.71 3d03A1 ARG 177 H -0.64 0.55 -0.41 -0.55 8.46 7.40 3d03A1 ARG 177 HA -0.05 0.06 0.36 -0.75 4.34 3.95 3d03A1 ARG 177 HB2 -0.34 0.05 0.07 -0.04 1.90 1.63 3d03A1 ARG 177 HB3 -0.17 -0.03 -0.00 -0.04 1.80 1.56 3d03A1 ARG 177 HG2 -0.12 -0.02 0.00 -0.04 1.67 1.50 3d03A1 ARG 177 HG3 -0.76 0.03 0.07 -0.04 1.67 0.98 3d03A1 ARG 177 HD2 -0.34 -0.03 0.02 -0.04 3.22 2.83 3d03A1 ARG 177 HD3 -0.41 0.03 0.01 -0.04 3.22 2.81 3d03A1 LEU 178 H -0.19 0.38 -0.07 -0.55 8.37 7.95 3d03A1 LEU 178 HA -0.08 0.09 0.76 -0.75 4.35 4.37 3d03A1 LEU 178 HB2 -0.12 -0.07 0.04 -0.04 1.64 1.45 3d03A1 LEU 178 HB3 -0.13 0.12 0.11 -0.04 1.64 1.70 3d03A1 LEU 178 HG -0.11 0.03 -0.22 -0.04 1.64 1.31 3d03A1 LEU 178 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.80 3d03A1 LEU 178 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 3d03A1 LEU 179 H -0.15 0.41 -0.04 -0.55 8.37 8.04 3d03A1 LEU 179 HA -0.20 0.07 0.48 -0.75 4.35 3.95 3d03A1 LEU 179 HB2 -0.20 0.01 0.10 -0.04 1.64 1.51 3d03A1 LEU 179 HB3 -0.30 -0.00 -0.07 -0.04 1.64 1.24 3d03A1 LEU 179 HG -1.72 -0.01 -0.04 -0.04 1.64 -0.17 3d03A1 LEU 179 HD13 -0.38 0.01 -0.14 -0.04 0.93 0.38 3d03A1 LEU 179 HD23 -0.29 0.00 -0.08 -0.04 0.89 0.49 3d03A1 ALA 180 H -0.03 0.42 -0.35 -0.55 8.40 7.89 3d03A1 ALA 180 HA 0.05 0.03 0.42 -0.75 4.34 4.08 3d03A1 ALA 180 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 3d03A1 LEU 181 H 0.01 0.25 -0.28 -0.55 8.37 7.81 3d03A1 LEU 181 HA 0.19 0.02 0.51 -0.75 4.35 4.32 3d03A1 LEU 181 HB2 0.01 0.08 0.18 -0.04 1.64 1.87 3d03A1 LEU 181 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 3d03A1 LEU 181 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 3d03A1 LEU 181 HD13 0.11 -0.00 -0.02 -0.04 0.93 0.98 3d03A1 LEU 181 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 3d03A1 VAL 182 H 0.03 0.43 -0.14 -0.55 8.24 8.01 3d03A1 VAL 182 HA 0.06 0.14 0.46 -0.75 4.13 4.03 3d03A1 VAL 182 HB 0.17 0.07 0.08 -0.04 2.12 2.40 3d03A1 VAL 182 HG13 0.13 0.04 -0.10 -0.04 0.97 1.00 3d03A1 VAL 182 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.90 3d03A1 GLU 183 H 0.11 0.42 -0.25 -0.55 8.60 8.34 3d03A1 GLU 183 HA 0.03 -0.01 0.39 -0.75 4.29 3.94 3d03A1 GLU 183 HB2 0.06 0.15 0.14 -0.04 2.09 2.40 3d03A1 GLU 183 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.87 3d03A1 GLU 183 HG2 0.04 -0.06 0.01 -0.04 2.34 2.29 3d03A1 GLU 183 HG3 0.24 0.04 0.01 -0.04 2.34 2.58 3d03A1 ARG 184 H 0.03 0.27 -0.30 -0.55 8.46 7.90 3d03A1 ARG 184 HA -0.17 0.01 0.40 -0.75 4.34 3.83 3d03A1 ARG 184 HB2 -0.03 0.03 0.15 -0.04 1.90 2.01 3d03A1 ARG 184 HB3 -0.63 -0.05 0.00 -0.04 1.80 1.08 3d03A1 ARG 184 HG2 -0.12 -0.03 -0.02 -0.04 1.67 1.46 3d03A1 ARG 184 HG3 -0.04 0.10 -0.00 -0.04 1.67 1.68 3d03A1 ARG 184 HD2 -0.23 0.00 -0.01 -0.04 3.22 2.94 3d03A1 ARG 184 HD3 -0.10 -0.06 -0.02 -0.04 3.22 3.01 3d03A1 PHE 185 H 0.11 0.50 -0.28 -0.55 8.34 8.12 3d03A1 PHE 185 HA -0.00 0.17 0.87 -0.75 4.62 4.90 3d03A1 PHE 185 HB2 -0.03 0.12 0.14 -0.04 3.15 3.35 3d03A1 PHE 185 HB3 -0.02 -0.07 0.03 -0.04 3.06 2.95 3d03A1 PHE 185 HD2 0.01 0.08 -0.04 -0.04 7.28 7.28 3d03A1 PHE 185 HE2 0.08 -0.04 -0.08 -0.04 7.38 7.31 3d03A1 PHE 185 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.16 3d03A1 PRO 186 HA 0.01 0.11 0.43 -0.51 4.44 4.48 3d03A1 PRO 186 HB2 0.02 0.04 -0.05 -0.04 2.28 2.24 3d03A1 PRO 186 HB3 -0.00 -0.03 0.09 -0.04 2.02 2.04 3d03A1 PRO 186 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.03 3d03A1 PRO 186 HG3 -0.02 0.03 0.03 -0.04 2.03 2.04 3d03A1 PRO 186 HD2 0.02 0.07 0.22 -0.04 3.68 3.96 3d03A1 PRO 186 HD3 -0.06 0.35 -0.03 -0.04 3.65 3.87 3d03A1 SER 187 H 0.10 0.06 -0.44 -0.55 8.46 7.63 3d03A1 SER 187 HA 0.01 0.07 0.41 -0.75 4.49 4.22 3d03A1 SER 187 HB2 0.09 -0.09 -0.04 -0.04 3.95 3.87 3d03A1 SER 187 HB3 -0.01 -0.03 -0.17 -0.04 3.93 3.67 3d03A1 LEU 188 H 0.03 0.52 -0.30 -0.55 8.37 8.07 3d03A1 LEU 188 HA -0.12 0.05 0.54 -0.75 4.35 4.07 3d03A1 LEU 188 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.44 3d03A1 LEU 188 HB3 0.00 0.21 0.16 -0.04 1.64 1.98 3d03A1 LEU 188 HG -0.10 -0.02 -0.21 -0.04 1.64 1.26 3d03A1 LEU 188 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.60 3d03A1 LEU 188 HD23 -0.06 -0.03 -0.18 -0.04 0.89 0.57 3d03A1 THR 189 H -0.19 0.40 0.41 -0.55 8.28 8.35 3d03A1 THR 189 HA -0.12 0.21 0.85 -0.75 4.39 4.58 3d03A1 THR 189 HB -0.10 -0.01 0.23 -0.04 4.32 4.40 3d03A1 THR 189 HG23 -0.04 0.01 -0.21 -0.04 1.22 0.94 3d03A1 ARG 190 H -0.37 0.26 0.30 -0.55 8.46 8.10 3d03A1 ARG 190 HA -0.53 0.33 0.91 -0.75 4.34 4.31 3d03A1 ARG 190 HB2 -0.94 -0.10 0.09 -0.04 1.90 0.91 3d03A1 ARG 190 HB3 -1.27 -0.00 -0.05 -0.04 1.80 0.44 3d03A1 ARG 190 HG2 -0.62 -0.01 -0.31 -0.04 1.67 0.68 3d03A1 ARG 190 HG3 -1.52 -0.06 -0.11 -0.04 1.67 -0.05 3d03A1 ARG 190 HD2 -0.41 -0.06 0.00 -0.04 3.22 2.72 3d03A1 ARG 190 HD3 -0.37 0.16 0.27 -0.04 3.22 3.24 3d03A1 ILE 191 H -0.63 0.69 0.27 -0.55 8.25 8.03 3d03A1 ILE 191 HA -0.44 0.23 0.85 -0.75 4.18 4.05 3d03A1 ILE 191 HB -0.23 -0.05 0.06 -0.04 1.89 1.63 3d03A1 ILE 191 HG12 -0.21 -0.00 -0.07 -0.04 1.49 1.17 3d03A1 ILE 191 HG13 -0.25 -0.03 -0.63 -0.04 1.21 0.25 3d03A1 ILE 191 HG23 -0.13 -0.02 -0.18 -0.04 0.93 0.55 3d03A1 ILE 191 HD13 -0.13 -0.01 -0.18 -0.04 0.88 0.52 3d03A1 PHE 192 H -0.31 0.66 0.33 -0.55 8.34 8.47 3d03A1 PHE 192 HA 0.01 0.30 1.13 -0.75 4.62 5.30 3d03A1 PHE 192 HB2 -0.07 -0.05 0.07 -0.04 3.15 3.06 3d03A1 PHE 192 HB3 0.37 0.02 0.01 -0.04 3.06 3.42 3d03A1 PHE 192 HD2 -0.35 0.04 -0.09 -0.04 7.28 6.84 3d03A1 PHE 192 HE2 -0.36 -0.01 -0.14 -0.04 7.38 6.83 3d03A1 PHE 192 HZ 0.10 0.02 -0.13 -0.04 7.32 7.27 3d03A1 CYS 193 H 0.24 0.64 0.44 -0.55 8.50 9.28 3d03A1 CYS 193 HA 0.17 0.48 1.00 -0.75 4.58 5.48 3d03A1 CYS 193 HB2 0.06 -0.06 -0.00 -0.04 2.97 2.93 3d03A1 CYS 193 HB3 0.03 0.11 -0.24 -0.04 2.97 2.83 3d03A1 GLY 194 H 0.02 0.27 0.33 -0.55 8.43 8.52 3d03A1 GLY 194 HA2 0.00 0.11 0.86 -0.51 4.01 4.47 3d03A1 GLY 194 HA3 0.00 -0.01 0.49 -0.51 4.01 3.99 3d03A1 HIS 195 H -0.08 0.09 0.10 -0.55 8.41 7.97 3d03A1 HIS 195 HA -0.06 -0.07 0.39 -0.75 4.63 4.14 3d03A1 HIS 195 HB2 -0.85 0.02 -0.35 -0.04 3.26 2.05 3d03A1 HIS 195 HB3 -0.20 0.20 0.15 -0.04 3.20 3.32 3d03A1 HIS 195 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.87 3d03A1 HIS 195 HE1 0.21 -0.02 0.08 -0.04 7.75 7.98 3d03A1 ASN 196 H 0.04 0.56 -0.25 -0.55 8.53 8.33 3d03A1 ASN 196 HA -0.03 0.16 0.51 -0.75 4.76 4.64 3d03A1 ASN 196 HB2 0.06 0.07 0.05 -0.04 2.88 3.02 3d03A1 ASN 196 HB3 0.07 -0.00 -0.06 -0.04 2.79 2.75 3d03A1 ASN 196 HD21 0.06 -0.09 -0.07 -0.04 7.03 6.89 3d03A1 ASN 196 HD22 0.09 0.01 -0.06 -0.04 7.74 7.74 3d03A1 HIS 197 H 0.09 0.02 -0.30 -0.55 8.41 7.67 3d03A1 HIS 197 HA -0.04 0.04 0.25 -0.75 4.63 4.12 3d03A1 HIS 197 HB2 -0.06 0.12 0.06 -0.04 3.26 3.34 3d03A1 HIS 197 HB3 -0.11 -0.05 0.32 -0.04 3.20 3.33 3d03A1 HIS 197 HD2 -0.03 0.09 -0.49 -0.04 6.97 6.48 3d03A1 HIS 197 HE1 -0.68 -0.04 -0.00 -0.04 7.75 6.99 3d03A1 SER 198 H 0.05 0.46 -0.39 -0.55 8.46 8.03 3d03A1 SER 198 HA 0.06 0.05 0.44 -0.75 4.49 4.28 3d03A1 SER 198 HB2 0.10 0.34 -0.22 -0.04 3.95 4.13 3d03A1 SER 198 HB3 0.10 -0.10 -0.34 -0.04 3.93 3.56 3d03A1 LEU 199 H 0.03 0.15 -0.05 -0.55 8.37 7.96 3d03A1 LEU 199 HA 0.04 0.36 0.73 -0.75 4.35 4.73 3d03A1 LEU 199 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 3d03A1 LEU 199 HB3 0.02 -0.04 0.14 -0.04 1.64 1.72 3d03A1 LEU 199 HG 0.05 -0.00 -0.19 -0.04 1.64 1.45 3d03A1 LEU 199 HD13 0.05 0.09 0.01 -0.04 0.93 1.03 3d03A1 LEU 199 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 3d03A1 THR 200 H 0.07 0.37 -0.01 -0.55 8.28 8.16 3d03A1 THR 200 HA 0.03 0.14 0.78 -0.75 4.39 4.58 3d03A1 THR 200 HB 0.10 -0.06 0.05 -0.04 4.32 4.37 3d03A1 THR 200 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 3d03A1 MET 201 H 0.03 0.20 0.16 -0.55 8.47 8.31 3d03A1 MET 201 HA 0.05 0.34 1.28 -0.75 4.52 5.43 3d03A1 MET 201 HB2 0.05 0.09 0.07 -0.04 2.15 2.32 3d03A1 MET 201 HB3 0.08 -0.03 -0.13 -0.04 2.03 1.91 3d03A1 MET 201 HG2 0.03 -0.08 0.06 -0.04 2.63 2.59 3d03A1 MET 201 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 3d03A1 MET 201 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.05 3d03A1 THR 202 H 0.01 0.84 0.46 -0.55 8.28 9.05 3d03A1 THR 202 HA 0.02 0.11 0.65 -0.75 4.39 4.42 3d03A1 THR 202 HB 0.04 0.03 -0.26 -0.04 4.32 4.09 3d03A1 THR 202 HG23 0.04 0.01 -0.21 -0.04 1.22 1.02 3d03A1 GLN 203 H 0.03 0.23 0.19 -0.55 8.47 8.38 3d03A1 GLN 203 HA 0.00 0.30 0.97 -0.75 4.36 4.88 3d03A1 GLN 203 HB2 -0.00 0.03 -0.11 -0.04 2.15 2.03 3d03A1 GLN 203 HB3 0.00 -0.10 0.03 -0.04 2.02 1.92 3d03A1 GLN 203 HG2 -0.02 0.20 -0.31 -0.04 2.40 2.23 3d03A1 GLN 203 HG3 -0.02 -0.02 -0.13 -0.04 2.39 2.18 3d03A1 GLN 203 HE21 -0.07 -0.15 -0.04 -0.04 6.97 6.66 3d03A1 GLN 203 HE22 -0.06 0.68 -0.03 -0.04 7.69 8.24 3d03A1 TYR 204 H 0.07 0.81 0.14 -0.55 8.29 8.76 3d03A1 TYR 204 HA -0.02 0.09 0.87 -0.75 4.56 4.75 3d03A1 TYR 204 HB2 -0.03 -0.02 -0.14 -0.04 3.06 2.83 3d03A1 TYR 204 HB3 -0.05 0.03 0.08 -0.04 2.98 2.99 3d03A1 TYR 204 HD2 -0.02 0.02 -0.09 -0.04 7.15 7.02 3d03A1 TYR 204 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 3d03A1 ARG 205 H -0.36 0.10 0.05 -0.55 8.46 7.70 3d03A1 ARG 205 HA -0.17 0.02 0.27 -0.75 4.34 3.71 3d03A1 ARG 205 HB2 -0.05 0.15 0.20 -0.04 1.90 2.15 3d03A1 ARG 205 HB3 -0.10 0.04 0.14 -0.04 1.80 1.84 3d03A1 ARG 205 HG2 -0.78 -0.11 -0.28 -0.04 1.67 0.45 3d03A1 ARG 205 HG3 -0.12 0.08 -0.14 -0.04 1.67 1.45 3d03A1 ARG 205 HD2 -0.22 0.01 0.04 -0.04 3.22 3.01 3d03A1 ARG 205 HD3 -0.45 -0.04 -0.00 -0.04 3.22 2.68 3d03A1 GLN 206 H -0.04 0.18 0.17 -0.55 8.47 8.23 3d03A1 GLN 206 HA -0.04 0.06 0.61 -0.75 4.36 4.24 3d03A1 GLN 206 HB2 -0.02 -0.02 0.17 -0.04 2.15 2.24 3d03A1 GLN 206 HB3 -0.03 -0.10 0.13 -0.04 2.02 1.99 3d03A1 GLN 206 HG2 -0.04 0.08 -0.19 -0.04 2.40 2.22 3d03A1 GLN 206 HG3 -0.02 0.20 0.07 -0.04 2.39 2.60 3d03A1 GLN 206 HE21 0.03 0.39 0.06 -0.04 6.97 7.41 3d03A1 GLN 206 HE22 0.00 0.36 0.11 -0.04 7.69 8.11 3d03A1 ALA 207 H -0.01 0.46 -0.26 -0.55 8.40 8.04 3d03A1 ALA 207 HA -0.11 0.27 0.68 -0.75 4.34 4.43 3d03A1 ALA 207 HB3 -0.06 0.03 -0.14 -0.04 1.41 1.19 3d03A1 LEU 208 H -0.16 0.62 0.32 -0.55 8.37 8.59 3d03A1 LEU 208 HA -0.07 0.11 0.85 -0.75 4.35 4.49 3d03A1 LEU 208 HB2 -0.05 0.02 0.15 -0.04 1.64 1.71 3d03A1 LEU 208 HB3 -0.17 0.01 0.25 -0.04 1.64 1.69 3d03A1 LEU 208 HG -0.01 0.04 0.03 -0.04 1.64 1.66 3d03A1 LEU 208 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 3d03A1 LEU 208 HD23 -0.02 -0.02 -0.27 -0.04 0.89 0.54 3d03A1 ILE 209 H -0.07 0.79 0.37 -0.55 8.25 8.80 3d03A1 ILE 209 HA -0.27 0.31 1.06 -0.75 4.18 4.53 3d03A1 ILE 209 HB -0.04 -0.08 -0.04 -0.04 1.89 1.69 3d03A1 ILE 209 HG12 -0.15 0.02 -0.30 -0.04 1.49 1.03 3d03A1 ILE 209 HG13 -0.06 0.09 -0.43 -0.04 1.21 0.77 3d03A1 ILE 209 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 3d03A1 ILE 209 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.58 3d03A1 SER 210 H -0.12 0.62 0.38 -0.55 8.46 8.80 3d03A1 SER 210 HA 0.07 0.25 1.17 -0.75 4.49 5.23 3d03A1 SER 210 HB2 0.16 -0.05 -0.19 -0.04 3.95 3.83 3d03A1 SER 210 HB3 0.46 -0.06 0.03 -0.04 3.93 4.33 3d03A1 THR 211 H 0.09 0.50 0.36 -0.55 8.28 8.68 3d03A1 THR 211 HA 0.10 0.21 1.04 -0.75 4.39 4.99 3d03A1 THR 211 HB 0.06 -0.07 0.16 -0.04 4.32 4.43 3d03A1 THR 211 HG23 0.07 -0.02 0.04 -0.04 1.22 1.27 3d03A1 LEU 212 H 0.03 0.21 0.31 -0.55 8.37 8.36 3d03A1 LEU 212 HA -0.01 0.17 0.87 -0.75 4.35 4.62 3d03A1 LEU 212 HB2 -0.09 -0.02 0.05 -0.04 1.64 1.53 3d03A1 LEU 212 HB3 -0.14 0.19 -0.13 -0.04 1.64 1.52 3d03A1 LEU 212 HG -0.12 0.01 -0.09 -0.04 1.64 1.40 3d03A1 LEU 212 HD13 0.06 -0.02 -0.31 -0.04 0.93 0.62 3d03A1 LEU 212 HD23 -0.68 -0.01 -0.17 -0.04 0.89 -0.01 3d03A1 PRO 213 HA -0.02 -0.07 0.19 -0.51 4.44 4.04 3d03A1 PRO 213 HB2 -0.05 0.20 -0.10 -0.04 2.28 2.29 3d03A1 PRO 213 HB3 -0.02 0.10 -0.02 -0.04 2.02 2.04 3d03A1 PRO 213 HG2 -0.02 0.05 -0.12 -0.04 2.03 1.89 3d03A1 PRO 213 HG3 -0.00 -0.09 -0.11 -0.04 2.03 1.79 3d03A1 PRO 213 HD2 -0.06 0.13 -0.01 -0.04 3.68 3.70 3d03A1 PRO 213 HD3 -0.01 0.14 -0.06 -0.04 3.65 3.67 3d03A1 GLY 214 H -0.08 0.10 0.03 -0.55 8.43 7.94 3d03A1 GLY 214 HA2 -0.24 0.17 0.64 -0.51 4.01 4.07 3d03A1 GLY 214 HA3 -0.27 0.11 0.32 -0.51 4.01 3.66 3d03A1 THR 215 H -0.12 0.38 0.11 -0.55 8.28 8.10 3d03A1 THR 215 HA -0.05 0.15 0.59 -0.75 4.39 4.32 3d03A1 THR 215 HB -0.06 0.00 0.02 -0.04 4.32 4.24 3d03A1 THR 215 HG23 -0.06 0.02 -0.00 -0.04 1.22 1.14 3d03A1 VAL 216 H -0.05 0.09 -0.28 -0.55 8.24 7.45 3d03A1 VAL 216 HA 0.01 0.22 0.83 -0.75 4.13 4.43 3d03A1 VAL 216 HB 0.13 -0.11 0.15 -0.04 2.12 2.24 3d03A1 VAL 216 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 3d03A1 VAL 216 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 3d03A1 HIS 217 H 0.38 0.05 0.12 -0.55 8.41 8.41 3d03A1 HIS 217 HA 0.07 0.23 0.75 -0.75 4.63 4.92 3d03A1 HIS 217 HB2 0.15 0.12 0.11 -0.04 3.26 3.60 3d03A1 HIS 217 HB3 -0.00 -0.10 0.05 -0.04 3.20 3.10 3d03A1 HIS 217 HD2 -0.20 0.07 -0.08 -0.04 6.97 6.70 3d03A1 HIS 217 HE1 -0.44 0.01 -0.04 -0.04 7.75 7.24 3d03A1 GLN 218 H 0.16 0.59 0.38 -0.55 8.47 9.05 3d03A1 GLN 218 HA 0.09 0.13 0.89 -0.75 4.36 4.72 3d03A1 GLN 218 HB2 0.08 -0.18 -0.07 -0.04 2.15 1.94 3d03A1 GLN 218 HB3 0.07 0.13 0.06 -0.04 2.02 2.24 3d03A1 GLN 218 HG2 0.06 0.11 -0.20 -0.04 2.40 2.33 3d03A1 GLN 218 HG3 0.04 0.02 -0.28 -0.04 2.39 2.13 3d03A1 GLN 218 HE21 -0.03 0.32 -0.30 -0.04 6.97 6.92 3d03A1 GLN 218 HE22 0.02 0.36 -0.50 -0.04 7.69 7.52 3d03A1 VAL 219 H 0.09 0.73 0.28 -0.55 8.24 8.78 3d03A1 VAL 219 HA 0.09 0.14 0.92 -0.75 4.13 4.54 3d03A1 VAL 219 HB 0.00 0.23 0.12 -0.04 2.12 2.44 3d03A1 VAL 219 HG13 0.01 0.07 -0.05 -0.04 0.97 0.96 3d03A1 VAL 219 HG23 -0.21 -0.02 -0.15 -0.04 0.95 0.52 3d03A1 PRO 220 HA 0.09 0.03 0.47 -0.51 4.44 4.51 3d03A1 PRO 220 HB2 0.08 0.05 -0.15 -0.04 2.28 2.22 3d03A1 PRO 220 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 3d03A1 PRO 220 HG2 0.14 0.03 -0.03 -0.04 2.03 2.13 3d03A1 PRO 220 HG3 0.04 -0.01 -0.08 -0.04 2.03 1.94 3d03A1 PRO 220 HD2 0.12 0.33 -0.04 -0.04 3.68 4.04 3d03A1 PRO 220 HD3 0.08 0.04 -0.13 -0.04 3.65 3.60 3d03A1 TYR 221 H 0.20 0.11 0.15 -0.55 8.29 8.20 3d03A1 TYR 221 HA 0.04 0.08 0.71 -0.75 4.56 4.64 3d03A1 TYR 221 HB2 0.04 0.07 0.07 -0.04 3.06 3.19 3d03A1 TYR 221 HB3 0.04 -0.03 0.16 -0.04 2.98 3.11 3d03A1 TYR 221 HD2 0.06 -0.04 -0.25 -0.04 7.15 6.87 3d03A1 TYR 221 HE2 0.11 0.01 -0.15 -0.04 6.85 6.78 3d03A1 CYS 222 H -0.16 0.19 0.18 -0.55 8.50 8.16 3d03A1 CYS 222 HA 0.15 0.19 0.80 -0.75 4.58 4.96 3d03A1 CYS 222 HB2 0.01 0.20 0.12 -0.04 2.97 3.25 3d03A1 CYS 222 HB3 0.06 -0.24 0.13 -0.04 2.97 2.88 3d03A1 HIS 223 H 0.20 0.13 0.15 -0.55 8.41 8.35 3d03A1 HIS 223 HA -0.08 0.38 0.70 -0.75 4.63 4.88 3d03A1 HIS 223 HB2 0.21 0.02 0.10 -0.04 3.26 3.54 3d03A1 HIS 223 HB3 0.08 -0.06 0.11 -0.04 3.20 3.29 3d03A1 HIS 223 HD2 0.17 0.08 0.13 -0.04 6.97 7.30 3d03A1 HIS 223 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 3d03A1 ALA 224 H 0.07 -0.12 0.04 -0.55 8.40 7.84 3d03A1 ALA 224 HA -0.05 0.27 0.90 -0.75 4.34 4.71 3d03A1 ALA 224 HB3 0.07 0.00 0.02 -0.04 1.41 1.45 3d03A1 ASP 225 H 0.03 -0.08 0.07 -0.55 8.40 7.88 3d03A1 ASP 225 HA 0.01 0.03 0.38 -0.75 4.63 4.30 3d03A1 ASP 225 HB2 0.07 -0.01 0.14 -0.04 2.71 2.86 3d03A1 ASP 225 HB3 0.08 0.01 0.15 -0.04 2.70 2.91 3d03A1 THR 226 H -0.03 0.11 0.19 -0.55 8.28 8.00 3d03A1 THR 226 HA -0.06 0.21 0.73 -0.75 4.39 4.53 3d03A1 THR 226 HB -0.05 0.05 0.07 -0.04 4.32 4.35 3d03A1 THR 226 HG23 -0.05 0.05 -0.10 -0.04 1.22 1.09 3d03A1 ASP 227 H -0.10 -0.07 -0.07 -0.55 8.40 7.61 3d03A1 ASP 227 HA -0.21 0.08 0.45 -0.75 4.63 4.20 3d03A1 ASP 227 HB2 -0.38 -0.07 0.04 -0.04 2.71 2.26 3d03A1 ASP 227 HB3 -1.03 0.05 -0.10 -0.04 2.70 1.58 3d03A1 PRO 228 HA -0.08 0.16 0.46 -0.51 4.44 4.47 3d03A1 PRO 228 HB2 -0.02 0.00 0.18 -0.04 2.28 2.40 3d03A1 PRO 228 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 3d03A1 PRO 228 HG2 -0.09 -0.01 0.11 -0.04 2.03 1.99 3d03A1 PRO 228 HG3 -0.07 0.01 0.11 -0.04 2.03 2.04 3d03A1 PRO 228 HD2 -0.23 0.02 0.13 -0.04 3.68 3.55 3d03A1 PRO 228 HD3 -0.14 0.13 0.23 -0.04 3.65 3.83 3d03A1 TYR 229 H -0.04 0.38 0.08 -0.55 8.29 8.16 3d03A1 TYR 229 HA -0.06 0.02 0.41 -0.75 4.56 4.18 3d03A1 TYR 229 HB2 -0.01 0.03 0.07 -0.04 3.06 3.12 3d03A1 TYR 229 HB3 -0.04 0.01 -0.01 -0.04 2.98 2.90 3d03A1 TYR 229 HD2 -0.06 0.04 -0.03 -0.04 7.15 7.06 3d03A1 TYR 229 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 3d03A1 TYR 230 H -0.15 0.21 0.27 -0.55 8.29 8.07 3d03A1 TYR 230 HA 0.08 0.23 0.53 -0.75 4.56 4.65 3d03A1 TYR 230 HB2 0.18 0.07 0.16 -0.04 3.06 3.43 3d03A1 TYR 230 HB3 0.08 0.06 0.06 -0.04 2.98 3.13 3d03A1 TYR 230 HD2 0.08 0.09 -0.16 -0.04 7.15 7.11 3d03A1 TYR 230 HE2 -0.03 -0.02 -0.05 -0.04 6.85 6.71 3d03A1 ASP 231 H 0.24 0.74 0.36 -0.55 8.40 9.20 3d03A1 ASP 231 HA 0.06 0.14 0.74 -0.75 4.63 4.82 3d03A1 ASP 231 HB2 0.03 -0.06 0.11 -0.04 2.71 2.75 3d03A1 ASP 231 HB3 -0.01 0.09 -0.23 -0.04 2.70 2.52 3d03A1 LEU 232 H 0.10 0.16 0.08 -0.55 8.37 8.16 3d03A1 LEU 232 HA 0.13 0.26 0.87 -0.75 4.35 4.85 3d03A1 LEU 232 HB2 0.11 -0.03 0.12 -0.04 1.64 1.79 3d03A1 LEU 232 HB3 0.09 0.06 0.18 -0.04 1.64 1.92 3d03A1 LEU 232 HG 0.20 -0.07 -0.22 -0.04 1.64 1.52 3d03A1 LEU 232 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3d03A1 LEU 232 HD23 0.10 0.02 -0.11 -0.04 0.89 0.86 3d03A1 SER 233 H 0.07 -0.03 -0.30 -0.55 8.46 7.65 3d03A1 SER 233 HA 0.03 0.06 0.46 -0.75 4.49 4.29 3d03A1 SER 233 HB2 0.03 0.07 0.09 -0.04 3.95 4.09 3d03A1 SER 233 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3d03A1 PRO 234 HA 0.02 0.02 0.37 -0.51 4.44 4.34 3d03A1 PRO 234 HB2 -0.00 0.00 0.03 -0.04 2.28 2.27 3d03A1 PRO 234 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 3d03A1 PRO 234 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 3d03A1 PRO 234 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 3d03A1 PRO 234 HD2 0.01 0.07 0.15 -0.04 3.68 3.88 3d03A1 PRO 234 HD3 0.02 0.07 0.21 -0.04 3.65 3.91 3d03A1 ALA 235 H 0.00 0.05 0.11 -0.55 8.40 8.02 3d03A1 ALA 235 HA -0.01 0.17 0.66 -0.75 4.34 4.41 3d03A1 ALA 235 HB3 -0.01 0.03 -0.07 -0.04 1.41 1.32 3d03A1 SER 236 H -0.03 0.51 0.17 -0.55 8.46 8.57 3d03A1 SER 236 HA -0.01 0.03 0.70 -0.75 4.49 4.45 3d03A1 SER 236 HB2 -0.03 0.07 -0.16 -0.04 3.95 3.79 3d03A1 SER 236 HB3 -0.03 -0.02 -0.36 -0.04 3.93 3.47 3d03A1 CYS 237 H 0.02 0.54 0.27 -0.55 8.50 8.79 3d03A1 CYS 237 HA -0.09 0.18 0.70 -0.75 4.58 4.61 3d03A1 CYS 237 HB2 -0.08 0.34 0.14 -0.04 2.97 3.32 3d03A1 CYS 237 HB3 -0.04 -0.07 -0.03 -0.04 2.97 2.79 3d03A1 LEU 238 H -0.19 0.57 0.32 -0.55 8.37 8.52 3d03A1 LEU 238 HA -0.23 0.19 0.92 -0.75 4.35 4.49 3d03A1 LEU 238 HB2 -0.24 -0.01 0.04 -0.04 1.64 1.39 3d03A1 LEU 238 HB3 -0.51 -0.03 -0.04 -0.04 1.64 1.02 3d03A1 LEU 238 HG -0.28 0.01 -0.11 -0.04 1.64 1.22 3d03A1 LEU 238 HD13 -0.05 0.00 -0.23 -0.04 0.93 0.61 3d03A1 LEU 238 HD23 -0.02 -0.00 -0.12 -0.04 0.89 0.71 3d03A1 MET 239 H -0.57 0.74 0.34 -0.55 8.47 8.43 3d03A1 MET 239 HA -0.43 0.27 1.08 -0.75 4.52 4.69 3d03A1 MET 239 HB2 -1.98 -0.06 0.10 -0.04 2.15 0.17 3d03A1 MET 239 HB3 -0.60 0.05 0.01 -0.04 2.03 1.45 3d03A1 MET 239 HG2 -0.41 -0.05 -0.09 -0.04 2.63 2.04 3d03A1 MET 239 HG3 -0.36 -0.00 -0.05 -0.04 2.56 2.11 3d03A1 MET 239 HE3 -0.20 0.02 -0.16 -0.04 2.10 1.73 3d03A1 HIS 240 H -0.27 0.63 0.30 -0.55 8.41 8.52 3d03A1 HIS 240 HA -0.24 0.28 1.09 -0.75 4.63 5.00 3d03A1 HIS 240 HB2 -0.25 -0.08 0.06 -0.04 3.26 2.95 3d03A1 HIS 240 HB3 -0.80 0.03 -0.13 -0.04 3.20 2.25 3d03A1 HIS 240 HD2 0.12 -0.02 -0.20 -0.04 6.97 6.82 3d03A1 HIS 240 HE1 -1.47 0.00 -0.15 -0.04 7.75 6.09 3d03A1 ARG 241 H -0.29 0.85 0.32 -0.55 8.46 8.78 3d03A1 ARG 241 HA -0.28 0.38 1.05 -0.75 4.34 4.74 3d03A1 ARG 241 HB2 0.05 -0.07 -0.17 -0.04 1.90 1.67 3d03A1 ARG 241 HB3 0.01 -0.08 0.01 -0.04 1.80 1.70 3d03A1 ARG 241 HG2 -0.07 0.15 -0.24 -0.04 1.67 1.48 3d03A1 ARG 241 HG3 -0.07 0.13 0.11 -0.04 1.67 1.80 3d03A1 ARG 241 HD2 -0.01 -0.09 -0.12 -0.04 3.22 2.97 3d03A1 ARG 241 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.11 3d03A1 GLN 242 H -0.26 0.52 0.23 -0.55 8.47 8.41 3d03A1 GLN 242 HA -0.11 0.14 0.84 -0.75 4.36 4.48 3d03A1 GLN 242 HB2 -0.15 -0.08 0.10 -0.04 2.15 1.97 3d03A1 GLN 242 HB3 -0.07 0.08 0.20 -0.04 2.02 2.19 3d03A1 GLN 242 HG2 0.05 -0.12 -0.01 -0.04 2.40 2.28 3d03A1 GLN 242 HG3 0.03 0.10 -0.18 -0.04 2.39 2.29 3d03A1 GLN 242 HE21 0.17 -0.02 -0.41 -0.04 6.97 6.68 3d03A1 GLN 242 HE22 0.09 0.28 -0.35 -0.04 7.69 7.67 3d03A1 VAL 243 H 0.02 0.88 0.13 -0.55 8.24 8.72 3d03A1 VAL 243 HA -0.00 0.14 0.91 -0.75 4.13 4.42 3d03A1 VAL 243 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 3d03A1 VAL 243 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 3d03A1 VAL 243 HG23 -0.01 0.04 -0.26 -0.04 0.95 0.68 3d03A1 GLY 244 H 0.02 0.20 0.02 -0.55 8.43 8.12 3d03A1 GLY 244 HA2 0.03 0.05 0.32 -0.51 4.01 3.89 3d03A1 GLY 244 HA3 0.03 -0.03 0.55 -0.51 4.01 4.05 3d03A1 GLU 245 H 0.04 0.08 0.23 -0.55 8.60 8.41 3d03A1 GLU 245 HA 0.06 0.14 0.53 -0.75 4.29 4.26 3d03A1 GLU 245 HB2 0.04 -0.07 0.16 -0.04 2.09 2.17 3d03A1 GLU 245 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 3d03A1 GLU 245 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 3d03A1 GLU 245 HG3 0.05 0.06 0.13 -0.04 2.34 2.54 3d03A1 GLN 246 H 0.06 0.52 -0.13 -0.55 8.47 8.37 3d03A1 GLN 246 HA 0.13 0.16 0.75 -0.75 4.36 4.64 3d03A1 GLN 246 HB2 0.07 0.04 0.07 -0.04 2.15 2.30 3d03A1 GLN 246 HB3 0.11 0.06 -0.08 -0.04 2.02 2.08 3d03A1 GLN 246 HG2 0.06 -0.11 -0.04 -0.04 2.40 2.26 3d03A1 GLN 246 HG3 0.05 -0.03 -0.00 -0.04 2.39 2.37 3d03A1 GLN 246 HE21 0.04 0.03 -0.04 -0.04 6.97 6.97 3d03A1 GLN 246 HE22 0.05 -0.08 -0.10 -0.04 7.69 7.51 3d03A1 TRP 247 H 0.31 0.19 0.15 -0.55 7.97 8.07 3d03A1 TRP 247 HA 0.07 0.19 0.79 -0.75 4.62 4.92 3d03A1 TRP 247 HB2 0.05 0.03 -0.03 -0.04 3.23 3.23 3d03A1 TRP 247 HB3 0.06 0.00 0.11 -0.04 3.23 3.37 3d03A1 TRP 247 HD1 0.22 -0.05 -0.63 -0.04 7.22 6.72 3d03A1 TRP 247 HE1 0.20 -0.03 -0.22 -0.04 10.20 10.11 3d03A1 TRP 247 HE3 0.03 0.03 -0.19 -0.04 7.59 7.42 3d03A1 TRP 247 HZ2 -0.55 -0.03 -0.18 -0.04 7.44 6.64 3d03A1 TRP 247 HZ3 0.03 0.04 -0.24 -0.04 7.13 6.92 3d03A1 TRP 247 HH2 0.11 -0.02 -0.19 -0.04 7.19 7.04 3d03A1 VAL 248 H -0.08 0.80 0.26 -0.55 8.24 8.68 3d03A1 VAL 248 HA 0.24 0.12 0.83 -0.75 4.13 4.56 3d03A1 VAL 248 HB 0.07 0.03 0.07 -0.04 2.12 2.25 3d03A1 VAL 248 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 3d03A1 VAL 248 HG23 0.08 0.00 -0.21 -0.04 0.95 0.79 3d03A1 SER 249 H 0.29 0.20 0.17 -0.55 8.46 8.57 3d03A1 SER 249 HA 0.04 0.42 1.09 -0.75 4.49 5.30 3d03A1 SER 249 HB2 0.29 -0.04 0.06 -0.04 3.95 4.21 3d03A1 SER 249 HB3 0.04 0.00 -0.00 -0.04 3.93 3.93 3d03A1 TYR 250 H -0.30 0.64 0.33 -0.55 8.29 8.41 3d03A1 TYR 250 HA 0.01 0.13 0.78 -0.75 4.56 4.73 3d03A1 TYR 250 HB2 -0.00 0.00 0.06 -0.04 3.06 3.08 3d03A1 TYR 250 HB3 0.00 0.04 -0.11 -0.04 2.98 2.88 3d03A1 TYR 250 HD2 -0.01 0.05 -0.30 -0.04 7.15 6.86 3d03A1 TYR 250 HE2 -0.02 0.02 -0.14 -0.04 6.85 6.67 3d03A1 GLN 251 H 0.12 0.13 0.16 -0.55 8.47 8.33 3d03A1 GLN 251 HA -0.04 0.23 0.62 -0.75 4.36 4.42 3d03A1 GLN 251 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 3d03A1 GLN 251 HB3 0.03 -0.03 0.12 -0.04 2.02 2.09 3d03A1 GLN 251 HG2 -0.02 -0.04 -0.30 -0.04 2.40 2.00 3d03A1 GLN 251 HG3 -0.02 0.10 -0.06 -0.04 2.39 2.37 3d03A1 GLN 251 HE21 -0.01 -0.02 -0.09 -0.04 6.97 6.81 3d03A1 GLN 251 HE22 -0.02 0.03 -0.15 -0.04 7.69 7.51 3d03A1 HIS 252 H 0.02 0.70 0.29 -0.55 8.41 8.88 3d03A1 HIS 252 HA 0.03 0.13 0.90 -0.75 4.63 4.95 3d03A1 HIS 252 HB2 -0.08 0.01 -0.09 -0.04 3.26 3.07 3d03A1 HIS 252 HB3 -0.10 -0.06 0.06 -0.04 3.20 3.05 3d03A1 HIS 252 HD2 0.09 -0.04 -0.01 -0.04 6.97 6.97 3d03A1 HIS 252 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 3d03A1 SER 253 H -0.22 0.14 0.05 -0.55 8.46 7.88 3d03A1 SER 253 HA -0.08 0.08 0.63 -0.75 4.49 4.37 3d03A1 SER 253 HB2 -0.17 -0.00 0.09 -0.04 3.95 3.83 3d03A1 SER 253 HB3 -0.17 0.04 0.10 -0.04 3.93 3.87 3d03A1 LEU 254 H -0.03 0.59 0.34 -0.55 8.37 8.72 3d03A1 LEU 254 HA -0.02 0.21 0.78 -0.75 4.35 4.57 3d03A1 LEU 254 HB2 -0.02 0.00 -0.23 -0.04 1.64 1.35 3d03A1 LEU 254 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.63 3d03A1 LEU 254 HG 0.05 -0.00 -0.20 -0.04 1.64 1.45 3d03A1 LEU 254 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.68 3d03A1 LEU 254 HD23 0.08 0.02 -0.07 -0.04 0.89 0.88 3d03A1 ALA 255 H -0.00 -0.02 -0.13 -0.55 8.40 7.70 3d03A1 ALA 255 HA -0.12 0.09 0.50 -0.75 4.34 4.05 3d03A1 ALA 255 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 3d03A1 HIS 256 H 0.00 0.12 0.13 -0.55 8.41 8.11 3d03A1 HIS 256 HA -0.20 0.23 0.87 -0.75 4.63 4.77 3d03A1 HIS 256 HB2 -0.02 -0.07 0.15 -0.04 3.26 3.28 3d03A1 HIS 256 HB3 -0.09 0.03 0.02 -0.04 3.20 3.12 3d03A1 HIS 256 HD2 -0.00 -0.06 0.01 -0.04 6.97 6.87 3d03A1 HIS 256 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.63 3d03A1 TYR 257 H -0.66 0.31 0.09 -0.55 8.29 7.48 3d03A1 TYR 257 HA 0.04 0.15 0.92 -0.75 4.56 4.92 3d03A1 TYR 257 HB2 0.03 -0.00 0.01 -0.04 3.06 3.06 3d03A1 TYR 257 HB3 0.01 -0.03 -0.25 -0.04 2.98 2.67 3d03A1 TYR 257 HD2 -0.05 0.08 -0.43 -0.04 7.15 6.71 3d03A1 TYR 257 HE2 -0.10 0.03 -0.14 -0.04 6.85 6.60 3d03A1 ALA 258 H 0.21 0.07 0.13 -0.55 8.40 8.27 3d03A1 ALA 258 HA -0.06 0.09 0.49 -0.75 4.34 4.11 3d03A1 ALA 258 HB3 0.30 -0.01 0.06 -0.04 1.41 1.73 3d03A1 GLY 259 H -0.56 0.11 0.17 -0.55 8.43 7.60 3d03A1 GLY 259 HA2 -1.97 0.03 0.15 -0.51 4.01 1.71 3d03A1 GLY 259 HA3 -0.88 0.12 0.74 -0.51 4.01 3.48 3d03A1 PRO 260 HA -0.19 0.03 0.39 -0.51 4.44 4.16 3d03A1 PRO 260 HB2 0.02 0.11 0.04 -0.04 2.28 2.41 3d03A1 PRO 260 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 3d03A1 PRO 260 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.96 3d03A1 PRO 260 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3d03A1 PRO 260 HD2 -0.16 0.09 0.32 -0.04 3.68 3.88 3d03A1 PRO 260 HD3 -0.07 0.13 0.20 -0.04 3.65 3.87 3d03A1 TRP 261 H 0.41 0.18 0.17 -0.55 7.97 8.19 3d03A1 TRP 261 HA 0.03 0.20 0.66 -0.75 4.62 4.76 3d03A1 TRP 261 HB2 0.04 -0.00 -0.05 -0.04 3.23 3.17 3d03A1 TRP 261 HB3 0.02 -0.02 0.14 -0.04 3.23 3.33 3d03A1 TRP 261 HD1 0.02 0.01 0.02 -0.04 7.22 7.22 3d03A1 TRP 261 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.14 3d03A1 TRP 261 HE3 0.05 -0.03 -0.03 -0.04 7.59 7.54 3d03A1 TRP 261 HZ2 0.03 -0.00 -0.08 -0.04 7.44 7.35 3d03A1 TRP 261 HZ3 0.05 0.07 -0.09 -0.04 7.13 7.12 3d03A1 TRP 261 HH2 0.05 -0.00 -0.19 -0.04 7.19 7.01 3d03A1 LEU 262 H 0.24 0.18 0.12 -0.55 8.37 8.36 3d03A1 LEU 262 HA 0.16 0.18 0.93 -0.75 4.35 4.86 3d03A1 LEU 262 HB2 0.10 -0.04 0.08 -0.04 1.64 1.74 3d03A1 LEU 262 HB3 0.09 0.10 -0.04 -0.04 1.64 1.74 3d03A1 LEU 262 HG 0.08 -0.03 -0.14 -0.04 1.64 1.52 3d03A1 LEU 262 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 3d03A1 LEU 262 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 3d03A1 TYR 263 H 0.23 0.15 0.14 -0.55 8.29 8.26 3d03A1 TYR 263 HA 0.03 0.06 0.42 -0.75 4.56 4.32 3d03A1 TYR 263 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 3d03A1 TYR 263 HB3 0.03 0.01 0.11 -0.04 2.98 3.09 3d03A1 TYR 263 HD2 0.01 0.01 -0.12 -0.04 7.15 7.02 3d03A1 TYR 263 HE2 0.00 0.02 -0.08 -0.04 6.85 6.75 3d03A1 ASP 264 H -0.60 0.25 0.17 -0.55 8.40 7.66 3d03A1 ASP 264 HA -0.25 0.16 0.79 -0.75 4.63 4.58 3d03A1 ASP 264 HB2 -0.09 0.19 -0.13 -0.04 2.71 2.64 3d03A1 ASP 264 HB3 -0.16 -0.01 0.11 -0.04 2.70 2.59 3d03A1 GLU 265 H -0.22 0.23 0.12 -0.55 8.60 8.18 3d03A1 GLU 265 HA -0.25 0.11 0.42 -0.75 4.29 3.81 3d03A1 GLU 265 HB2 -0.03 -0.01 0.14 -0.04 2.09 2.15 3d03A1 GLU 265 HB3 -0.01 0.08 -0.00 -0.04 1.99 2.02 3d03A1 GLU 265 HG2 0.13 0.05 0.03 -0.04 2.34 2.52 3d03A1 GLU 265 HG3 0.24 -0.04 0.01 -0.04 2.34 2.51 3d03A1 ASN 266 H -0.10 0.07 -0.14 -0.55 8.53 7.81 3d03A1 ASN 266 HA -0.05 0.14 0.29 -0.75 4.76 4.39 3d03A1 ASN 266 HB2 -0.04 0.02 0.06 -0.04 2.88 2.88 3d03A1 ASN 266 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.68 3d03A1 ASN 266 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 3d03A1 ASN 266 HD22 -0.03 0.03 0.08 -0.04 7.74 7.78 3d03A1 ILE 267 H -0.14 0.02 -0.33 -0.55 8.25 7.24 3d03A1 ILE 267 HA -0.07 0.10 0.50 -0.75 4.18 3.96 3d03A1 ILE 267 HB -0.15 0.00 0.11 -0.04 1.89 1.81 3d03A1 ILE 267 HG12 -0.06 0.04 -0.02 -0.04 1.49 1.41 3d03A1 ILE 267 HG13 -0.07 -0.12 -0.06 -0.04 1.21 0.92 3d03A1 ILE 267 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 3d03A1 ILE 267 HD13 -0.05 0.01 -0.00 -0.04 0.88 0.80 3d03A1 SER 268 H -0.22 0.46 -0.04 -0.55 8.46 8.11 3d03A1 SER 268 HA -0.04 0.01 0.44 -0.75 4.49 4.15 3d03A1 SER 268 HB2 -0.24 -0.07 0.07 -0.04 3.95 3.67 3d03A1 SER 268 HB3 -0.03 0.08 0.10 -0.04 3.93 4.04 3d03A1 CYS 269 H -0.05 0.33 -0.33 -0.55 8.50 7.91 3d03A1 CYS 269 HA -0.01 0.22 0.87 -0.75 4.58 4.91 3d03A1 CYS 269 HB2 0.01 -0.03 0.08 -0.04 2.97 2.98 3d03A1 CYS 269 HB3 0.00 0.01 0.06 -0.04 2.97 3.00 3d03A1 PRO 270 HA -0.03 0.10 0.45 -0.51 4.44 4.46 3d03A1 PRO 270 HB2 -0.02 -0.10 0.07 -0.04 2.28 2.18 3d03A1 PRO 270 HB3 -0.03 -0.04 0.12 -0.04 2.02 2.03 3d03A1 PRO 270 HG2 -0.03 -0.01 0.05 -0.04 2.03 1.99 3d03A1 PRO 270 HG3 -0.04 0.14 0.08 -0.04 2.03 2.17 3d03A1 PRO 270 HD2 -0.02 0.07 0.08 -0.04 3.68 3.77 3d03A1 PRO 270 HD3 -0.03 0.30 -0.50 -0.04 3.65 3.37 3d03A1 THR 271 H -0.02 0.11 0.23 -0.55 8.28 8.05 3d03A1 THR 271 HA -0.01 0.21 0.54 -0.75 4.39 4.38 3d03A1 THR 271 HB -0.01 0.01 0.14 -0.04 4.32 4.42 3d03A1 THR 271 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 3d03A1 GLU 272 H -0.01 -0.01 -0.28 -0.55 8.60 7.75 3d03A1 GLU 272 HA -0.01 0.12 0.59 -0.75 4.29 4.24 3d03A1 GLU 272 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.01 3d03A1 GLU 272 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 3d03A1 GLU 272 HG2 -0.01 0.01 0.01 -0.04 2.34 2.30 3d03A1 GLU 272 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 3d03A1 GLU 273 H -0.01 0.34 -0.33 -0.55 8.60 8.05 3d03A1 GLU 273 HA -0.01 0.10 0.69 -0.75 4.29 4.32 3d03A1 GLU 273 HB2 -0.01 0.13 0.02 -0.04 2.09 2.18 3d03A1 GLU 273 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 3d03A1 GLU 273 HG2 -0.01 -0.00 -0.09 -0.04 2.34 2.19 3d03A1 GLU 273 HG3 -0.02 -0.17 -0.23 -0.04 2.34 1.88 3d03A1 ARG 274 H -0.01 0.05 0.05 -0.55 8.46 8.00 3d03A1 ARG 274 HA -0.01 0.20 0.53 -0.75 4.34 4.31 3d03A1 ARG 274 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.94 3d03A1 ARG 274 HB3 -0.00 0.02 0.07 -0.04 1.80 1.84 3d03A1 ARG 274 HG2 -0.01 0.05 -0.02 -0.04 1.67 1.65 3d03A1 ARG 274 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.65 3d03A1 ARG 274 HD2 -0.00 0.00 0.02 -0.04 3.22 3.19 3d03A1 ARG 274 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18