============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TYR 13 0.840 1.742 5.188 50.026 -99.200 -91.000 PHE 19 1.000 1.245 7.423 40.743 -99.200 -91.000 TYR 23 0.840 -0.946 3.553 44.251 -99.200 -91.000 TRP 27 1.040 -3.883 2.042 47.501 -99.200 -91.000 TRP6 27 1.020 -4.256 1.554 49.792 -99.200 -91.000 HIS 71 0.900 0.990 -6.838 59.714 -99.200 -91.000 HIS 74 0.900 -4.488 -14.061 52.341 -99.200 -91.000 PHE 80 1.000 6.331 7.200 41.030 -99.200 -91.000 HIS 83 0.900 15.389 2.536 41.749 -99.200 -91.000 PHE 91 1.000 10.661 -10.783 49.696 -99.200 -91.000 PHE 99 1.000 5.638 -6.164 42.878 -99.200 -91.000 TRP 111 1.040 8.346 -7.518 27.318 -99.200 -91.000 TRP6 111 1.020 8.532 -5.639 25.899 -99.200 -91.000 TYR 117 0.840 5.747 -17.412 41.751 -99.200 -91.000 TYR 119 0.840 0.288 -12.060 36.222 -99.200 -91.000 TYR 126 0.840 8.190 -1.882 22.784 -99.200 -91.000 TRP 144 1.040 14.273 13.560 17.090 -99.200 -91.000 TRP6 144 1.020 12.404 14.311 18.329 -99.200 -91.000 TYR 151 0.840 14.603 6.118 38.036 -99.200 -91.000 TYR 153 0.840 10.237 6.454 33.821 -99.200 -91.000 PHE 161 1.000 11.698 9.418 21.274 -99.200 -91.000 PHE 174 1.000 17.646 9.514 19.185 -99.200 -91.000 TRP 179 1.040 22.048 9.622 30.055 -99.200 -91.000 TRP6 179 1.020 20.022 8.385 30.107 -99.200 -91.000 TYR 183 0.840 12.560 12.526 42.683 -99.200 -91.000 PHE 203 1.000 11.772 10.334 24.973 -99.200 -91.000 PHE 207 1.000 9.576 10.760 37.674 -99.200 -91.000 PHE 214 1.000 14.004 19.962 30.211 -99.200 -91.000 PHE 224 1.000 11.926 23.743 27.116 -99.200 -91.000 TYR 239 0.840 4.277 13.188 37.472 -99.200 -91.000 TRP 251 1.040 6.919 21.079 25.800 -99.200 -91.000 TRP6 251 1.020 8.160 20.352 27.680 -99.200 -91.000 TYR 256 0.840 -6.662 10.200 34.277 -99.200 -91.000 TRP 258 1.040 -8.449 14.999 35.553 -99.200 -91.000 TRP6 258 1.020 -10.336 16.079 36.487 -99.200 -91.000 TYR 259 0.840 -8.192 17.829 31.574 -99.200 -91.000 HIS 266 0.900 -12.137 8.831 33.343 -99.200 -91.000 PHE 269 1.000 -11.476 6.816 39.059 -99.200 -91.000 TYR 273 0.840 -10.101 10.491 43.689 -99.200 -91.000 TRP 277 1.040 -10.896 9.602 48.072 -99.200 -91.000 TRP6 277 1.020 -10.248 8.998 50.265 -99.200 -91.000 PHE 282 1.000 -4.051 15.380 41.281 -99.200 -91.000 TYR 289 0.840 -12.126 2.255 41.021 -99.200 -91.000 PHE 299 1.000 -6.357 -12.352 46.492 -99.200 -91.000 PHE 319 1.000 -7.855 -5.366 35.022 -99.200 -91.000 PHE 328 1.000 -3.213 -7.636 35.117 -99.200 -91.000 HIS 333 0.900 3.151 -13.366 34.068 -99.200 -91.000 TRP 340 1.040 -6.632 8.979 27.769 -99.200 -91.000 TRP6 340 1.020 -6.373 7.738 29.775 -99.200 -91.000 TRP 356 1.040 -7.678 14.631 24.907 -99.200 -91.000 TRP6 356 1.020 -9.086 12.740 25.148 -99.200 -91.000 TYR 358 0.840 -7.153 4.277 26.280 -99.200 -91.000 TRP 374 1.040 12.168 -10.156 23.310 -99.200 -91.000 TRP6 374 1.020 10.839 -8.271 22.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i45A1 SER 2 HA 0.00 -0.09 0.22 -0.75 4.49 3.87 3i45A1 SER 2 HB2 0.00 0.07 -0.08 -0.04 3.95 3.90 3i45A1 SER 2 HB3 0.00 -0.05 0.03 -0.04 3.93 3.88 3i45A1 LEU 3 H -0.00 0.09 0.08 -0.55 8.37 7.98 3i45A1 LEU 3 HA -0.00 0.05 0.67 -0.75 4.35 4.32 3i45A1 LEU 3 HB2 -0.01 0.02 0.06 -0.04 1.64 1.67 3i45A1 LEU 3 HB3 -0.01 0.06 -0.07 -0.04 1.64 1.58 3i45A1 LEU 3 HG -0.00 -0.06 -0.01 -0.04 1.64 1.53 3i45A1 LEU 3 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.74 3i45A1 LEU 3 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3i45A1 GLU 4 H -0.00 0.09 0.14 -0.55 8.60 8.28 3i45A1 GLU 4 HA 0.01 0.00 0.41 -0.75 4.29 3.96 3i45A1 GLU 4 HB2 0.01 -0.03 0.12 -0.04 2.09 2.14 3i45A1 GLU 4 HB3 0.04 0.08 0.04 -0.04 1.99 2.10 3i45A1 GLU 4 HG2 0.01 0.00 0.11 -0.04 2.34 2.42 3i45A1 GLU 4 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3i45A1 ALA 5 H 0.02 0.04 0.16 -0.55 8.40 8.06 3i45A1 ALA 5 HA -0.02 0.20 0.51 -0.75 4.34 4.28 3i45A1 ALA 5 HB3 0.01 -0.02 -0.01 -0.04 1.41 1.34 3i45A1 ILE 6 H -0.08 0.61 0.21 -0.55 8.25 8.44 3i45A1 ILE 6 HA -0.16 0.13 0.77 -0.75 4.18 4.16 3i45A1 ILE 6 HB -0.29 -0.06 0.09 -0.04 1.89 1.59 3i45A1 ILE 6 HG12 -0.43 0.01 -0.05 -0.04 1.49 0.98 3i45A1 ILE 6 HG13 -0.20 0.10 -0.15 -0.04 1.21 0.91 3i45A1 ILE 6 HG23 -1.10 -0.02 -0.15 -0.04 0.93 -0.38 3i45A1 ILE 6 HD13 -0.26 -0.01 -0.17 -0.04 0.88 0.41 3i45A1 ARG 7 H 0.53 0.23 0.11 -0.55 8.46 8.77 3i45A1 ARG 7 HA -0.01 0.25 0.92 -0.75 4.34 4.75 3i45A1 ARG 7 HB2 -0.12 0.06 0.07 -0.04 1.90 1.86 3i45A1 ARG 7 HB3 -0.03 -0.03 -0.10 -0.04 1.80 1.59 3i45A1 ARG 7 HG2 0.00 -0.07 -0.19 -0.04 1.67 1.38 3i45A1 ARG 7 HG3 0.03 0.00 -0.39 -0.04 1.67 1.28 3i45A1 ARG 7 HD2 0.01 -0.02 -0.07 -0.04 3.22 3.11 3i45A1 ARG 7 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 3i45A1 ILE 8 H -0.03 0.64 0.39 -0.55 8.25 8.70 3i45A1 ILE 8 HA 0.06 0.21 0.97 -0.75 4.18 4.66 3i45A1 ILE 8 HB -0.07 -0.04 0.09 -0.04 1.89 1.82 3i45A1 ILE 8 HG12 0.19 0.06 -0.18 -0.04 1.49 1.52 3i45A1 ILE 8 HG13 -0.00 0.01 -0.37 -0.04 1.21 0.80 3i45A1 ILE 8 HG23 -0.04 -0.02 -0.36 -0.04 0.93 0.47 3i45A1 ILE 8 HD13 0.08 -0.01 -0.17 -0.04 0.88 0.74 3i45A1 GLY 9 H 0.03 0.77 0.33 -0.55 8.43 9.01 3i45A1 GLY 9 HA2 -0.05 0.30 0.96 -0.51 4.01 4.71 3i45A1 GLY 9 HA3 0.00 0.00 0.40 -0.51 4.01 3.90 3i45A1 GLU 10 H -0.08 0.70 0.33 -0.55 8.60 9.00 3i45A1 GLU 10 HA 0.01 0.29 0.93 -0.75 4.29 4.76 3i45A1 GLU 10 HB2 -0.39 0.05 -0.17 -0.04 2.09 1.54 3i45A1 GLU 10 HB3 -0.27 -0.07 -0.03 -0.04 1.99 1.58 3i45A1 GLU 10 HG2 -0.05 0.03 -0.22 -0.04 2.34 2.06 3i45A1 GLU 10 HG3 -0.66 0.01 -0.15 -0.04 2.34 1.50 3i45A1 ILE 11 H 0.12 0.57 0.41 -0.55 8.25 8.79 3i45A1 ILE 11 HA 0.13 0.28 1.03 -0.75 4.18 4.87 3i45A1 ILE 11 HB 0.05 -0.03 0.10 -0.04 1.89 1.97 3i45A1 ILE 11 HG12 0.01 0.03 -0.21 -0.04 1.49 1.28 3i45A1 ILE 11 HG13 0.03 0.01 -0.53 -0.04 1.21 0.68 3i45A1 ILE 11 HG23 0.01 -0.04 -0.16 -0.04 0.93 0.70 3i45A1 ILE 11 HD13 -0.07 0.04 -0.10 -0.04 0.88 0.71 3i45A1 ASN 12 H 0.17 0.73 0.44 -0.55 8.53 9.32 3i45A1 ASN 12 HA -0.03 -0.03 0.51 -0.75 4.76 4.46 3i45A1 ASN 12 HB2 0.08 0.14 -0.39 -0.04 2.88 2.68 3i45A1 ASN 12 HB3 -0.86 0.00 -0.07 -0.04 2.79 1.82 3i45A1 ASN 12 HD21 -0.19 0.19 -0.17 -0.04 7.03 6.81 3i45A1 ASN 12 HD22 0.14 0.09 -0.03 -0.04 7.74 7.90 3i45A1 SER 13 H -0.21 0.24 0.08 -0.55 8.46 8.02 3i45A1 SER 13 HA -0.06 -0.03 0.64 -0.75 4.49 4.29 3i45A1 SER 13 HB2 -0.22 0.10 0.21 -0.04 3.95 4.00 3i45A1 SER 13 HB3 -0.10 0.05 0.18 -0.04 3.93 4.01 3i45A1 TYR 14 H -0.07 0.41 -0.17 -0.55 8.29 7.90 3i45A1 TYR 14 HA 0.04 0.05 0.25 -0.75 4.56 4.15 3i45A1 TYR 14 HB2 0.05 0.00 0.04 -0.04 3.06 3.12 3i45A1 TYR 14 HB3 0.04 0.14 -0.04 -0.04 2.98 3.08 3i45A1 TYR 14 HD2 0.11 0.02 -0.16 -0.04 7.15 7.07 3i45A1 TYR 14 HE2 0.30 0.14 -0.10 -0.04 6.85 7.15 3i45A1 SER 15 H 0.09 -0.06 -0.12 -0.55 8.46 7.82 3i45A1 SER 15 HA 0.04 0.24 0.47 -0.75 4.49 4.48 3i45A1 SER 15 HB2 0.01 0.14 0.08 -0.04 3.95 4.14 3i45A1 SER 15 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 3i45A1 GLN 16 H -0.04 0.04 -0.46 -0.55 8.47 7.47 3i45A1 GLN 16 HA -0.07 0.32 0.75 -0.75 4.36 4.60 3i45A1 GLN 16 HB2 -0.06 -0.14 0.02 -0.04 2.15 1.93 3i45A1 GLN 16 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.96 3i45A1 GLN 16 HG2 -0.01 -0.27 -0.25 -0.04 2.40 1.83 3i45A1 GLN 16 HG3 0.01 0.04 -0.51 -0.04 2.39 1.89 3i45A1 GLN 16 HE21 -0.01 0.13 -0.09 -0.04 6.97 6.96 3i45A1 GLN 16 HE22 0.00 -0.23 -0.20 -0.04 7.69 7.22 3i45A1 ILE 17 H -0.12 0.44 0.06 -0.55 8.25 8.08 3i45A1 ILE 17 HA -0.11 0.27 0.88 -0.75 4.18 4.46 3i45A1 ILE 17 HB -0.18 0.07 -0.05 -0.04 1.89 1.70 3i45A1 ILE 17 HG12 -0.04 -0.20 0.12 -0.04 1.49 1.32 3i45A1 ILE 17 HG13 0.03 0.09 0.11 -0.04 1.21 1.40 3i45A1 ILE 17 HG23 -0.85 -0.04 0.12 -0.04 0.93 0.12 3i45A1 ILE 17 HD13 0.20 0.01 0.04 -0.04 0.88 1.09 3i45A1 PRO 18 HA 0.02 -0.06 0.44 -0.51 4.44 4.34 3i45A1 PRO 18 HB2 -0.03 0.08 -0.01 -0.04 2.28 2.28 3i45A1 PRO 18 HB3 0.01 0.18 0.11 -0.04 2.02 2.28 3i45A1 PRO 18 HG2 -0.04 0.02 0.02 -0.04 2.03 1.99 3i45A1 PRO 18 HG3 -0.03 0.16 -0.01 -0.04 2.03 2.11 3i45A1 PRO 18 HD2 -0.07 0.21 -0.14 -0.04 3.68 3.64 3i45A1 PRO 18 HD3 -0.04 0.17 -0.38 -0.04 3.65 3.36 3i45A1 ALA 19 H -0.02 0.13 -0.26 -0.55 8.40 7.70 3i45A1 ALA 19 HA -0.17 0.17 0.41 -0.75 4.34 3.98 3i45A1 ALA 19 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 3i45A1 PHE 20 H 0.13 0.17 -0.23 -0.55 8.34 7.86 3i45A1 PHE 20 HA -0.05 0.08 0.85 -0.75 4.62 4.74 3i45A1 PHE 20 HB2 0.20 -0.01 0.06 -0.04 3.15 3.35 3i45A1 PHE 20 HB3 -0.01 0.04 0.13 -0.04 3.06 3.18 3i45A1 PHE 20 HD2 0.06 -0.01 -0.16 -0.04 7.28 7.13 3i45A1 PHE 20 HE2 -0.22 0.04 -0.09 -0.04 7.38 7.07 3i45A1 PHE 20 HZ 0.03 0.10 -0.05 -0.04 7.32 7.35 3i45A1 THR 21 H 0.11 0.47 0.12 -0.55 8.28 8.43 3i45A1 THR 21 HA 0.27 0.02 0.10 -0.75 4.39 4.02 3i45A1 THR 21 HB -0.18 -0.02 -0.11 -0.04 4.32 3.98 3i45A1 THR 21 HG23 -0.10 -0.04 -0.12 -0.04 1.22 0.92 3i45A1 LEU 22 H 0.01 0.53 -0.04 -0.55 8.37 8.32 3i45A1 LEU 22 HA 0.00 0.05 0.57 -0.75 4.35 4.23 3i45A1 LEU 22 HB2 -0.11 0.14 0.09 -0.04 1.64 1.72 3i45A1 LEU 22 HB3 -0.13 0.04 0.03 -0.04 1.64 1.54 3i45A1 LEU 22 HG -0.00 -0.05 0.15 -0.04 1.64 1.71 3i45A1 LEU 22 HD13 -0.05 0.03 -0.01 -0.04 0.93 0.86 3i45A1 LEU 22 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 3i45A1 PRO 23 HA -0.12 0.16 0.49 -0.51 4.44 4.47 3i45A1 PRO 23 HB2 -0.11 -0.16 0.01 -0.04 2.28 1.98 3i45A1 PRO 23 HB3 0.13 0.03 0.10 -0.04 2.02 2.24 3i45A1 PRO 23 HG2 -0.60 0.14 0.12 -0.04 2.03 1.65 3i45A1 PRO 23 HG3 -0.25 0.12 0.04 -0.04 2.03 1.90 3i45A1 PRO 23 HD2 -0.19 0.04 -0.40 -0.04 3.68 3.10 3i45A1 PRO 23 HD3 -0.20 0.18 0.06 -0.04 3.65 3.64 3i45A1 TYR 24 H -0.05 0.46 -0.39 -0.55 8.29 7.76 3i45A1 TYR 24 HA -0.08 0.17 0.07 -0.75 4.56 3.97 3i45A1 TYR 24 HB2 -0.48 -0.10 0.01 -0.04 3.06 2.45 3i45A1 TYR 24 HB3 -0.01 0.04 0.08 -0.04 2.98 3.06 3i45A1 TYR 24 HD2 0.33 0.09 -0.04 -0.04 7.15 7.49 3i45A1 TYR 24 HE2 0.42 0.01 -0.16 -0.04 6.85 7.08 3i45A1 ARG 25 H 0.02 0.57 -0.12 -0.55 8.46 8.38 3i45A1 ARG 25 HA -1.82 -0.03 0.44 -0.75 4.34 2.17 3i45A1 ARG 25 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 3i45A1 ARG 25 HB3 -0.34 0.15 0.17 -0.04 1.80 1.74 3i45A1 ARG 25 HG2 -0.80 0.07 -0.25 -0.04 1.67 0.64 3i45A1 ARG 25 HG3 -1.73 -0.06 -0.00 -0.04 1.67 -0.16 3i45A1 ARG 25 HD2 -0.38 0.04 -0.05 -0.04 3.22 2.79 3i45A1 ARG 25 HD3 -0.39 -0.09 -0.05 -0.04 3.22 2.65 3i45A1 ASN 26 H -0.53 0.51 -0.16 -0.55 8.53 7.80 3i45A1 ASN 26 HA -1.26 0.06 0.43 -0.75 4.76 3.23 3i45A1 ASN 26 HB2 -0.47 0.06 0.15 -0.04 2.88 2.59 3i45A1 ASN 26 HB3 -2.01 0.02 -0.01 -0.04 2.79 0.75 3i45A1 ASN 26 HD21 -0.52 0.02 -0.08 -0.04 7.03 6.41 3i45A1 ASN 26 HD22 -0.48 -0.03 -0.05 -0.04 7.74 7.15 3i45A1 GLY 27 H -0.10 0.40 -0.30 -0.55 8.43 7.88 3i45A1 GLY 27 HA2 0.45 0.04 0.46 -0.51 4.01 4.45 3i45A1 GLY 27 HA3 0.24 0.14 0.45 -0.51 4.01 4.33 3i45A1 TRP 28 H -0.18 0.53 0.02 -0.55 7.97 7.79 3i45A1 TRP 28 HA 0.03 0.12 0.36 -0.75 4.62 4.38 3i45A1 TRP 28 HB2 -0.05 -0.03 0.05 -0.04 3.23 3.17 3i45A1 TRP 28 HB3 -0.17 0.03 0.08 -0.04 3.23 3.14 3i45A1 TRP 28 HD1 -1.27 -0.06 -0.12 -0.04 7.22 5.73 3i45A1 TRP 28 HE1 0.13 -0.11 -0.14 -0.04 10.20 10.03 3i45A1 TRP 28 HE3 0.01 0.00 -0.41 -0.04 7.59 7.14 3i45A1 TRP 28 HZ2 0.02 -0.08 -0.09 -0.04 7.44 7.25 3i45A1 TRP 28 HZ3 0.01 0.05 -0.06 -0.04 7.13 7.08 3i45A1 TRP 28 HH2 -0.03 0.03 -0.08 -0.04 7.19 7.06 3i45A1 GLN 29 H -0.39 0.69 -0.17 -0.55 8.47 8.05 3i45A1 GLN 29 HA 0.23 0.00 0.42 -0.75 4.36 4.26 3i45A1 GLN 29 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 3i45A1 GLN 29 HB3 0.17 0.00 -0.00 -0.04 2.02 2.15 3i45A1 GLN 29 HG2 -0.17 -0.04 0.01 -0.04 2.40 2.16 3i45A1 GLN 29 HG3 -1.38 0.01 0.03 -0.04 2.39 1.01 3i45A1 GLN 29 HE21 -0.15 -0.00 -0.03 -0.04 6.97 6.74 3i45A1 GLN 29 HE22 -0.22 -0.03 -0.03 -0.04 7.69 7.37 3i45A1 LEU 30 H 0.31 0.50 -0.21 -0.55 8.37 8.43 3i45A1 LEU 30 HA 0.17 0.04 0.44 -0.75 4.35 4.25 3i45A1 LEU 30 HB2 0.51 0.09 0.14 -0.04 1.64 2.34 3i45A1 LEU 30 HB3 0.52 0.08 0.17 -0.04 1.64 2.37 3i45A1 LEU 30 HG 0.37 -0.03 -0.22 -0.04 1.64 1.72 3i45A1 LEU 30 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 3i45A1 LEU 30 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.95 3i45A1 ALA 31 H 0.30 0.44 -0.19 -0.55 8.40 8.40 3i45A1 ALA 31 HA 0.01 0.03 0.41 -0.75 4.34 4.03 3i45A1 ALA 31 HB3 -0.20 0.01 0.12 -0.04 1.41 1.30 3i45A1 VAL 32 H 0.18 0.56 -0.13 -0.55 8.24 8.30 3i45A1 VAL 32 HA 0.07 -0.01 0.35 -0.75 4.13 3.79 3i45A1 VAL 32 HB 0.21 0.09 0.15 -0.04 2.12 2.53 3i45A1 VAL 32 HG13 0.10 -0.03 -0.11 -0.04 0.97 0.89 3i45A1 VAL 32 HG23 0.19 0.01 -0.04 -0.04 0.95 1.08 3i45A1 GLU 33 H 0.11 0.62 -0.12 -0.55 8.60 8.66 3i45A1 GLU 33 HA 0.04 0.01 0.45 -0.75 4.29 4.04 3i45A1 GLU 33 HB2 0.04 0.11 0.18 -0.04 2.09 2.37 3i45A1 GLU 33 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.93 3i45A1 GLU 33 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 3i45A1 GLU 33 HG3 0.07 0.12 0.09 -0.04 2.34 2.58 3i45A1 GLN 34 H 0.08 0.54 -0.16 -0.55 8.47 8.39 3i45A1 GLN 34 HA 0.04 0.02 0.40 -0.75 4.36 4.07 3i45A1 GLN 34 HB2 0.10 0.10 0.17 -0.04 2.15 2.48 3i45A1 GLN 34 HB3 0.09 -0.05 -0.00 -0.04 2.02 2.02 3i45A1 GLN 34 HG2 0.08 -0.04 0.02 -0.04 2.40 2.42 3i45A1 GLN 34 HG3 0.12 0.18 0.08 -0.04 2.39 2.73 3i45A1 GLN 34 HE21 0.20 -0.06 -0.06 -0.04 6.97 7.02 3i45A1 GLN 34 HE22 0.11 0.02 -0.04 -0.04 7.69 7.73 3i45A1 ILE 35 H 0.04 0.57 -0.09 -0.55 8.25 8.22 3i45A1 ILE 35 HA 0.03 0.05 0.40 -0.75 4.18 3.89 3i45A1 ILE 35 HB 0.03 0.08 0.15 -0.04 1.89 2.11 3i45A1 ILE 35 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 3i45A1 ILE 35 HG13 0.01 0.01 0.02 -0.04 1.21 1.20 3i45A1 ILE 35 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 3i45A1 ILE 35 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.61 3i45A1 ASN 36 H 0.03 0.60 -0.06 -0.55 8.53 8.55 3i45A1 ASN 36 HA 0.01 -0.03 0.57 -0.75 4.76 4.55 3i45A1 ASN 36 HB2 0.02 0.12 0.18 -0.04 2.88 3.16 3i45A1 ASN 36 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 3i45A1 ASN 36 HD21 0.03 0.43 0.19 -0.04 7.03 7.64 3i45A1 ASN 36 HD22 0.03 -0.03 0.03 -0.04 7.74 7.73 3i45A1 ALA 37 H 0.02 0.55 -0.11 -0.55 8.40 8.31 3i45A1 ALA 37 HA 0.01 0.03 0.49 -0.75 4.34 4.11 3i45A1 ALA 37 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3i45A1 ALA 38 H 0.02 0.36 -0.36 -0.55 8.40 7.88 3i45A1 ALA 38 HA 0.02 0.05 0.57 -0.75 4.34 4.23 3i45A1 ALA 38 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 3i45A1 GLY 39 H 0.01 0.27 -0.57 -0.55 8.43 7.60 3i45A1 GLY 39 HA2 0.01 -0.00 0.18 -0.51 4.01 3.69 3i45A1 GLY 39 HA3 0.01 0.11 0.74 -0.51 4.01 4.36 3i45A1 GLY 40 H 0.01 0.38 0.17 -0.55 8.43 8.44 3i45A1 GLY 40 HA2 -0.00 -0.12 0.16 -0.51 4.01 3.54 3i45A1 GLY 40 HA3 -0.01 0.14 0.30 -0.51 4.01 3.94 3i45A1 LEU 41 H -0.02 0.74 0.21 -0.55 8.37 8.75 3i45A1 LEU 41 HA 0.00 0.18 0.86 -0.75 4.35 4.64 3i45A1 LEU 41 HB2 -0.06 0.03 -0.08 -0.04 1.64 1.50 3i45A1 LEU 41 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.57 3i45A1 LEU 41 HG -0.01 -0.09 -0.34 -0.04 1.64 1.16 3i45A1 LEU 41 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3i45A1 LEU 41 HD23 0.03 0.06 -0.11 -0.04 0.89 0.83 3i45A1 LEU 42 H 0.01 0.18 0.11 -0.55 8.37 8.11 3i45A1 LEU 42 HA 0.00 0.07 0.35 -0.75 4.35 4.02 3i45A1 LEU 42 HB2 -0.04 -0.00 -0.44 -0.04 1.64 1.12 3i45A1 LEU 42 HB3 -0.02 0.05 0.18 -0.04 1.64 1.80 3i45A1 LEU 42 HG -0.00 0.12 -0.15 -0.04 1.64 1.57 3i45A1 LEU 42 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 3i45A1 LEU 42 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 3i45A1 GLY 43 H -0.00 0.08 -0.13 -0.55 8.43 7.83 3i45A1 GLY 43 HA2 -0.00 0.00 0.25 -0.51 4.01 3.75 3i45A1 GLY 43 HA3 -0.00 0.09 0.38 -0.51 4.01 3.96 3i45A1 GLY 44 H -0.01 0.06 -0.44 -0.55 8.43 7.49 3i45A1 GLY 44 HA2 -0.00 0.41 0.25 -0.51 4.01 4.16 3i45A1 GLY 44 HA3 -0.00 0.10 0.72 -0.51 4.01 4.32 3i45A1 ARG 45 H -0.02 0.46 -0.03 -0.55 8.46 8.31 3i45A1 ARG 45 HA -0.02 0.10 0.45 -0.75 4.34 4.12 3i45A1 ARG 45 HB2 -0.06 -0.04 0.06 -0.04 1.90 1.82 3i45A1 ARG 45 HB3 -0.06 0.13 -0.02 -0.04 1.80 1.81 3i45A1 ARG 45 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.52 3i45A1 ARG 45 HG3 -0.03 0.10 -0.02 -0.04 1.67 1.68 3i45A1 ARG 45 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.08 3i45A1 ARG 45 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.97 3i45A1 PRO 46 HA -0.01 0.03 0.54 -0.51 4.44 4.49 3i45A1 PRO 46 HB2 0.00 -0.00 -0.09 -0.04 2.28 2.14 3i45A1 PRO 46 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 3i45A1 PRO 46 HG2 -0.00 -0.10 0.02 -0.04 2.03 1.90 3i45A1 PRO 46 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 3i45A1 PRO 46 HD2 -0.01 0.19 -0.15 -0.04 3.68 3.66 3i45A1 PRO 46 HD3 -0.01 0.23 0.17 -0.04 3.65 4.00 3i45A1 LEU 47 H -0.01 0.13 0.18 -0.55 8.37 8.13 3i45A1 LEU 47 HA -0.07 0.23 0.87 -0.75 4.35 4.63 3i45A1 LEU 47 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 3i45A1 LEU 47 HB3 0.01 -0.01 0.14 -0.04 1.64 1.73 3i45A1 LEU 47 HG -0.00 -0.06 -0.24 -0.04 1.64 1.29 3i45A1 LEU 47 HD13 -0.10 0.04 -0.07 -0.04 0.93 0.77 3i45A1 LEU 47 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 3i45A1 GLU 48 H -0.03 0.81 0.36 -0.55 8.60 9.19 3i45A1 GLU 48 HA 0.03 0.00 0.87 -0.75 4.29 4.44 3i45A1 GLU 48 HB2 0.01 0.00 -0.18 -0.04 2.09 1.88 3i45A1 GLU 48 HB3 -0.00 0.00 -0.03 -0.04 1.99 1.92 3i45A1 GLU 48 HG2 0.01 -0.01 -0.27 -0.04 2.34 2.03 3i45A1 GLU 48 HG3 0.03 0.01 0.00 -0.04 2.34 2.34 3i45A1 VAL 49 H 0.06 0.26 0.14 -0.55 8.24 8.15 3i45A1 VAL 49 HA -0.10 0.28 1.06 -0.75 4.13 4.61 3i45A1 VAL 49 HB 0.04 -0.02 0.07 -0.04 2.12 2.17 3i45A1 VAL 49 HG13 -0.82 -0.02 -0.22 -0.04 0.97 -0.13 3i45A1 VAL 49 HG23 -0.15 -0.00 -0.17 -0.04 0.95 0.59 3i45A1 ILE 50 H -0.09 0.76 0.31 -0.55 8.25 8.68 3i45A1 ILE 50 HA -0.05 0.13 0.89 -0.75 4.18 4.40 3i45A1 ILE 50 HB -0.12 -0.02 0.12 -0.04 1.89 1.83 3i45A1 ILE 50 HG12 -0.09 0.05 -0.10 -0.04 1.49 1.31 3i45A1 ILE 50 HG13 -0.06 -0.09 -0.29 -0.04 1.21 0.73 3i45A1 ILE 50 HG23 -0.37 0.01 -0.07 -0.04 0.93 0.46 3i45A1 ILE 50 HD13 -0.10 0.02 -0.08 -0.04 0.88 0.68 3i45A1 SER 51 H 0.01 0.22 0.16 -0.55 8.46 8.30 3i45A1 SER 51 HA 0.02 0.37 0.99 -0.75 4.49 5.12 3i45A1 SER 51 HB2 0.09 -0.01 -0.15 -0.04 3.95 3.83 3i45A1 SER 51 HB3 0.17 0.02 0.01 -0.04 3.93 4.08 3i45A1 ARG 52 H 0.15 0.55 0.45 -0.55 8.46 9.06 3i45A1 ARG 52 HA 0.07 0.18 0.95 -0.75 4.34 4.79 3i45A1 ARG 52 HB2 0.05 -0.05 0.02 -0.04 1.90 1.88 3i45A1 ARG 52 HB3 0.04 0.05 0.05 -0.04 1.80 1.90 3i45A1 ARG 52 HG2 -0.00 0.00 -0.43 -0.04 1.67 1.20 3i45A1 ARG 52 HG3 0.00 0.04 -0.09 -0.04 1.67 1.58 3i45A1 ARG 52 HD2 0.02 -0.05 0.03 -0.04 3.22 3.18 3i45A1 ARG 52 HD3 0.01 0.17 0.05 -0.04 3.22 3.40 3i45A1 ASP 53 H 0.10 0.25 0.21 -0.55 8.40 8.41 3i45A1 ASP 53 HA 0.24 0.20 1.03 -0.75 4.63 5.35 3i45A1 ASP 53 HB2 0.15 0.11 0.15 -0.04 2.71 3.08 3i45A1 ASP 53 HB3 0.08 0.13 0.13 -0.04 2.70 3.00 3i45A1 ASP 54 H 0.04 0.30 0.25 -0.55 8.40 8.46 3i45A1 ASP 54 HA 0.00 0.43 0.87 -0.75 4.63 5.18 3i45A1 ASP 54 HB2 -0.03 0.06 0.09 -0.04 2.71 2.79 3i45A1 ASP 54 HB3 -0.01 0.14 -0.08 -0.04 2.70 2.72 3i45A1 GLY 55 H 0.03 0.04 0.01 -0.55 8.43 7.96 3i45A1 GLY 55 HA2 0.01 0.04 0.27 -0.51 4.01 3.83 3i45A1 GLY 55 HA3 0.01 0.21 0.35 -0.51 4.01 4.06 3i45A1 GLY 56 H -0.01 -0.13 -0.40 -0.55 8.43 7.35 3i45A1 GLY 56 HA2 -0.00 -0.16 0.22 -0.51 4.01 3.56 3i45A1 GLY 56 HA3 0.03 0.13 0.49 -0.51 4.01 4.14 3i45A1 ASP 57 H -0.03 0.48 -0.22 -0.55 8.40 8.09 3i45A1 ASP 57 HA -0.03 0.25 0.91 -0.75 4.63 5.01 3i45A1 ASP 57 HB2 0.00 0.17 -0.13 -0.04 2.71 2.71 3i45A1 ASP 57 HB3 -0.02 0.07 0.10 -0.04 2.70 2.81 3i45A1 PRO 58 HA -0.11 0.02 0.44 -0.51 4.44 4.28 3i45A1 PRO 58 HB2 -0.02 0.10 0.06 -0.04 2.28 2.38 3i45A1 PRO 58 HB3 -0.05 0.12 0.07 -0.04 2.02 2.12 3i45A1 PRO 58 HG2 0.09 0.12 0.03 -0.04 2.03 2.23 3i45A1 PRO 58 HG3 -0.34 -0.11 -0.19 -0.04 2.03 1.35 3i45A1 PRO 58 HD2 0.01 0.18 0.22 -0.04 3.68 4.05 3i45A1 PRO 58 HD3 -0.13 0.19 0.22 -0.04 3.65 3.88 3i45A1 GLY 59 H -0.03 0.16 -0.09 -0.55 8.43 7.93 3i45A1 GLY 59 HA2 -0.05 0.13 0.39 -0.51 4.01 3.98 3i45A1 GLY 59 HA3 -0.03 0.11 0.28 -0.51 4.01 3.86 3i45A1 LYS 60 H -0.04 0.07 -0.22 -0.55 8.42 7.67 3i45A1 LYS 60 HA -0.04 0.11 0.45 -0.75 4.32 4.08 3i45A1 LYS 60 HB2 -0.03 0.17 0.14 -0.04 1.87 2.11 3i45A1 LYS 60 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 3i45A1 LYS 60 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 3i45A1 LYS 60 HG3 -0.02 -0.09 0.01 -0.04 1.46 1.32 3i45A1 LYS 60 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 3i45A1 LYS 60 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.50 3i45A1 LYS 60 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 3i45A1 LYS 60 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3i45A1 ALA 61 H -0.07 0.45 -0.15 -0.55 8.40 8.09 3i45A1 ALA 61 HA -0.07 0.01 0.44 -0.75 4.34 3.97 3i45A1 ALA 61 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.34 3i45A1 VAL 62 H -0.14 0.50 -0.12 -0.55 8.24 7.93 3i45A1 VAL 62 HA -0.43 0.04 0.45 -0.75 4.13 3.44 3i45A1 VAL 62 HB -0.15 0.06 0.13 -0.04 2.12 2.12 3i45A1 VAL 62 HG13 -0.37 0.01 -0.08 -0.04 0.97 0.49 3i45A1 VAL 62 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 3i45A1 THR 63 H -0.14 0.52 -0.08 -0.55 8.28 8.03 3i45A1 THR 63 HA -0.14 0.05 0.47 -0.75 4.39 4.01 3i45A1 THR 63 HB -0.07 0.06 0.16 -0.04 4.32 4.43 3i45A1 THR 63 HG23 -0.04 -0.00 -0.06 -0.04 1.22 1.08 3i45A1 ALA 64 H -0.10 0.51 -0.20 -0.55 8.40 8.06 3i45A1 ALA 64 HA -0.04 0.03 0.43 -0.75 4.34 4.00 3i45A1 ALA 64 HB3 -0.03 0.02 0.05 -0.04 1.41 1.40 3i45A1 ALA 65 H -0.22 0.53 -0.13 -0.55 8.40 8.04 3i45A1 ALA 65 HA -0.06 -0.00 0.42 -0.75 4.34 3.94 3i45A1 ALA 65 HB3 -0.34 0.03 0.08 -0.04 1.41 1.13 3i45A1 GLN 66 H -0.38 0.57 -0.16 -0.55 8.47 7.95 3i45A1 GLN 66 HA 0.18 0.05 0.39 -0.75 4.36 4.22 3i45A1 GLN 66 HB2 -0.18 0.00 0.08 -0.04 2.15 2.02 3i45A1 GLN 66 HB3 -0.12 0.09 0.16 -0.04 2.02 2.11 3i45A1 GLN 66 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 3i45A1 GLN 66 HG3 0.03 -0.01 -0.20 -0.04 2.39 2.17 3i45A1 GLN 66 HE21 0.09 0.04 -0.01 -0.04 6.97 7.04 3i45A1 GLN 66 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.67 3i45A1 GLU 67 H -0.05 0.50 -0.16 -0.55 8.60 8.35 3i45A1 GLU 67 HA 0.02 0.02 0.46 -0.75 4.29 4.04 3i45A1 GLU 67 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 3i45A1 GLU 67 HB3 0.01 0.07 0.15 -0.04 1.99 2.18 3i45A1 GLU 67 HG2 0.05 -0.03 0.02 -0.04 2.34 2.35 3i45A1 GLU 67 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 3i45A1 LEU 68 H 0.02 0.63 -0.13 -0.55 8.37 8.35 3i45A1 LEU 68 HA 0.14 0.00 0.40 -0.75 4.35 4.14 3i45A1 LEU 68 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 3i45A1 LEU 68 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.57 3i45A1 LEU 68 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 3i45A1 LEU 68 HD13 -0.00 -0.06 -0.20 -0.04 0.93 0.63 3i45A1 LEU 68 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 3i45A1 LEU 69 H 0.07 0.53 -0.19 -0.55 8.37 8.24 3i45A1 LEU 69 HA 0.04 0.02 0.51 -0.75 4.35 4.16 3i45A1 LEU 69 HB2 0.13 0.07 0.17 -0.04 1.64 1.97 3i45A1 LEU 69 HB3 0.05 0.01 -0.03 -0.04 1.64 1.64 3i45A1 LEU 69 HG 0.13 -0.02 -0.03 -0.04 1.64 1.68 3i45A1 LEU 69 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.93 3i45A1 LEU 69 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 3i45A1 THR 70 H 0.04 0.55 -0.02 -0.55 8.28 8.31 3i45A1 THR 70 HA 0.00 0.14 0.36 -0.75 4.39 4.14 3i45A1 THR 70 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 3i45A1 THR 70 HG23 0.04 0.02 0.02 -0.04 1.22 1.26 3i45A1 ARG 71 H 0.00 0.48 -0.04 -0.55 8.46 8.35 3i45A1 ARG 71 HA -0.12 0.19 0.95 -0.75 4.34 4.61 3i45A1 ARG 71 HB2 -0.05 0.13 0.08 -0.04 1.90 2.03 3i45A1 ARG 71 HB3 -0.29 -0.05 0.05 -0.04 1.80 1.47 3i45A1 ARG 71 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.56 3i45A1 ARG 71 HG3 -0.02 -0.05 -0.07 -0.04 1.67 1.48 3i45A1 ARG 71 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 3i45A1 ARG 71 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3i45A1 HIS 72 H 0.03 0.19 -0.09 -0.55 8.41 8.00 3i45A1 HIS 72 HA -0.02 0.21 0.92 -0.75 4.63 4.98 3i45A1 HIS 72 HB2 -0.02 0.09 0.10 -0.04 3.26 3.39 3i45A1 HIS 72 HB3 -0.03 -0.05 0.07 -0.04 3.20 3.14 3i45A1 HIS 72 HD2 -0.01 0.03 -0.18 -0.04 6.97 6.77 3i45A1 HIS 72 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3i45A1 GLY 73 H -0.00 0.15 -0.12 -0.55 8.43 7.91 3i45A1 GLY 73 HA2 -0.04 0.20 0.39 -0.51 4.01 4.04 3i45A1 GLY 73 HA3 -0.07 -0.03 0.29 -0.51 4.01 3.68 3i45A1 VAL 74 H -0.01 0.20 -0.19 -0.55 8.24 7.69 3i45A1 VAL 74 HA -0.16 0.04 0.30 -0.75 4.13 3.55 3i45A1 VAL 74 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 3i45A1 VAL 74 HG13 -0.00 0.01 -0.19 -0.04 0.97 0.75 3i45A1 VAL 74 HG23 0.04 -0.02 -0.27 -0.04 0.95 0.65 3i45A1 HIS 75 H -0.02 0.62 0.40 -0.55 8.41 8.85 3i45A1 HIS 75 HA 0.08 0.16 0.70 -0.75 4.63 4.82 3i45A1 HIS 75 HB2 0.06 0.01 0.17 -0.04 3.26 3.46 3i45A1 HIS 75 HB3 0.25 0.02 0.20 -0.04 3.20 3.63 3i45A1 HIS 75 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 3i45A1 HIS 75 HE1 -0.06 0.31 0.15 -0.04 7.75 8.12 3i45A1 ALA 76 H 0.15 0.21 0.11 -0.55 8.40 8.32 3i45A1 ALA 76 HA 0.13 0.14 0.54 -0.75 4.34 4.41 3i45A1 ALA 76 HB3 0.17 0.02 -0.04 -0.04 1.41 1.52 3i45A1 LEU 77 H 0.16 0.87 0.34 -0.55 8.37 9.19 3i45A1 LEU 77 HA 0.11 0.27 1.00 -0.75 4.35 4.97 3i45A1 LEU 77 HB2 0.25 0.06 0.12 -0.04 1.64 2.02 3i45A1 LEU 77 HB3 0.14 -0.10 0.06 -0.04 1.64 1.70 3i45A1 LEU 77 HG 0.11 0.03 -0.18 -0.04 1.64 1.56 3i45A1 LEU 77 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.92 3i45A1 LEU 77 HD23 0.06 0.00 0.01 -0.04 0.89 0.93 3i45A1 ALA 78 H 0.16 0.57 0.41 -0.55 8.40 8.99 3i45A1 ALA 78 HA 0.16 0.15 0.67 -0.75 4.34 4.57 3i45A1 ALA 78 HB3 0.00 0.01 -0.11 -0.04 1.41 1.26 3i45A1 GLY 79 H 0.08 0.61 0.37 -0.55 8.43 8.94 3i45A1 GLY 79 HA2 0.22 -0.01 0.39 -0.51 4.01 4.10 3i45A1 GLY 79 HA3 0.20 0.12 0.81 -0.51 4.01 4.63 3i45A1 THR 80 H 0.14 0.84 0.46 -0.55 8.28 9.17 3i45A1 THR 80 HA 0.06 -0.08 0.40 -0.75 4.39 4.02 3i45A1 THR 80 HB 0.07 -0.25 0.02 -0.04 4.32 4.12 3i45A1 THR 80 HG23 0.12 0.04 -0.27 -0.04 1.22 1.07 3i45A1 PHE 81 H 0.09 -0.07 0.15 -0.55 8.34 7.96 3i45A1 PHE 81 HA -0.25 0.26 0.76 -0.75 4.62 4.63 3i45A1 PHE 81 HB2 -0.24 0.00 -0.02 -0.04 3.15 2.85 3i45A1 PHE 81 HB3 -0.13 -0.13 0.14 -0.04 3.06 2.91 3i45A1 PHE 81 HD2 -0.48 -0.02 -0.16 -0.04 7.28 6.58 3i45A1 PHE 81 HE2 -0.54 -0.00 -0.02 -0.04 7.38 6.77 3i45A1 PHE 81 HZ -0.24 0.03 -0.01 -0.04 7.32 7.06 3i45A1 LEU 82 H 0.16 -0.02 0.16 -0.55 8.37 8.13 3i45A1 LEU 82 HA 0.17 0.18 0.56 -0.75 4.35 4.51 3i45A1 LEU 82 HB2 0.04 -0.04 0.12 -0.04 1.64 1.72 3i45A1 LEU 82 HB3 0.39 -0.03 0.09 -0.04 1.64 2.04 3i45A1 LEU 82 HG 0.33 -0.10 0.06 -0.04 1.64 1.88 3i45A1 LEU 82 HD13 0.11 0.02 0.06 -0.04 0.93 1.09 3i45A1 LEU 82 HD23 0.28 0.04 0.02 -0.04 0.89 1.18 3i45A1 SER 83 H 0.30 0.17 0.25 -0.55 8.46 8.63 3i45A1 SER 83 HA 0.06 0.16 0.26 -0.75 4.49 4.21 3i45A1 SER 83 HB2 0.14 -0.14 0.21 -0.04 3.95 4.12 3i45A1 SER 83 HB3 0.09 0.13 -0.02 -0.04 3.93 4.09 3i45A1 HIS 84 H 0.76 0.02 -0.06 -0.55 8.41 8.59 3i45A1 HIS 84 HA 0.08 0.20 0.54 -0.75 4.63 4.70 3i45A1 HIS 84 HB2 0.08 0.16 0.11 -0.04 3.26 3.57 3i45A1 HIS 84 HB3 0.15 -0.08 0.15 -0.04 3.20 3.38 3i45A1 HIS 84 HD2 0.04 0.11 0.02 -0.04 6.97 7.09 3i45A1 HIS 84 HE1 -0.13 0.01 0.05 -0.04 7.75 7.63 3i45A1 VAL 85 H -0.25 0.02 -0.32 -0.55 8.24 7.14 3i45A1 VAL 85 HA -0.17 0.09 0.48 -0.75 4.13 3.78 3i45A1 VAL 85 HB -0.07 -0.01 0.09 -0.04 2.12 2.09 3i45A1 VAL 85 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 3i45A1 VAL 85 HG23 -0.35 -0.04 -0.28 -0.04 0.95 0.23 3i45A1 GLY 86 H 0.05 0.48 -0.10 -0.55 8.43 8.30 3i45A1 GLY 86 HA2 0.21 0.06 0.32 -0.51 4.01 4.09 3i45A1 GLY 86 HA3 0.15 0.07 0.21 -0.51 4.01 3.93 3i45A1 LEU 87 H 0.09 0.38 -0.22 -0.55 8.37 8.08 3i45A1 LEU 87 HA 0.10 0.14 0.34 -0.75 4.35 4.17 3i45A1 LEU 87 HB2 0.09 -0.03 0.14 -0.04 1.64 1.80 3i45A1 LEU 87 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 3i45A1 LEU 87 HG 0.08 -0.00 -0.02 -0.04 1.64 1.66 3i45A1 LEU 87 HD13 0.07 -0.05 -0.07 -0.04 0.93 0.84 3i45A1 LEU 87 HD23 0.06 0.01 -0.20 -0.04 0.89 0.71 3i45A1 ALA 88 H 0.01 0.31 -0.27 -0.55 8.40 7.91 3i45A1 ALA 88 HA 0.02 0.08 0.40 -0.75 4.34 4.10 3i45A1 ALA 88 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 3i45A1 VAL 89 H -0.09 0.51 -0.09 -0.55 8.24 8.02 3i45A1 VAL 89 HA -0.16 0.03 0.39 -0.75 4.13 3.64 3i45A1 VAL 89 HB -0.57 0.05 0.02 -0.04 2.12 1.58 3i45A1 VAL 89 HG13 -0.83 0.01 -0.16 -0.04 0.97 -0.05 3i45A1 VAL 89 HG23 -0.19 0.01 -0.13 -0.04 0.95 0.59 3i45A1 SER 90 H -0.01 0.55 -0.24 -0.55 8.46 8.22 3i45A1 SER 90 HA 0.20 0.02 0.34 -0.75 4.49 4.30 3i45A1 SER 90 HB2 0.41 -0.05 0.04 -0.04 3.95 4.32 3i45A1 SER 90 HB3 0.15 0.04 0.14 -0.04 3.93 4.22 3i45A1 ASP 91 H 0.06 0.48 -0.15 -0.55 8.40 8.24 3i45A1 ASP 91 HA 0.06 0.10 0.44 -0.75 4.63 4.47 3i45A1 ASP 91 HB2 0.05 0.05 0.12 -0.04 2.71 2.89 3i45A1 ASP 91 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 3i45A1 PHE 92 H 0.14 0.43 -0.19 -0.55 8.34 8.16 3i45A1 PHE 92 HA -0.04 0.03 0.49 -0.75 4.62 4.34 3i45A1 PHE 92 HB2 -0.07 -0.04 0.11 -0.04 3.15 3.12 3i45A1 PHE 92 HB3 -0.12 0.11 0.17 -0.04 3.06 3.19 3i45A1 PHE 92 HD2 -0.08 0.01 -0.09 -0.04 7.28 7.09 3i45A1 PHE 92 HE2 -0.04 0.02 -0.15 -0.04 7.38 7.17 3i45A1 PHE 92 HZ -0.04 0.02 -0.11 -0.04 7.32 7.15 3i45A1 ALA 93 H 0.06 0.59 -0.12 -0.55 8.40 8.38 3i45A1 ALA 93 HA -0.17 -0.01 0.34 -0.75 4.34 3.74 3i45A1 ALA 93 HB3 0.11 0.10 0.01 -0.04 1.41 1.58 3i45A1 ARG 94 H 0.02 0.51 -0.24 -0.55 8.46 8.19 3i45A1 ARG 94 HA 0.09 -0.04 0.44 -0.75 4.34 4.08 3i45A1 ARG 94 HB2 0.11 0.02 0.12 -0.04 1.90 2.11 3i45A1 ARG 94 HB3 0.03 0.16 0.18 -0.04 1.80 2.13 3i45A1 ARG 94 HG2 0.06 0.02 -0.17 -0.04 1.67 1.54 3i45A1 ARG 94 HG3 0.17 -0.12 0.05 -0.04 1.67 1.74 3i45A1 ARG 94 HD2 0.06 0.01 -0.00 -0.04 3.22 3.24 3i45A1 ARG 94 HD3 0.07 0.05 -0.00 -0.04 3.22 3.29 3i45A1 GLN 95 H -0.12 0.45 -0.15 -0.55 8.47 8.09 3i45A1 GLN 95 HA -0.10 0.02 0.40 -0.75 4.36 3.93 3i45A1 GLN 95 HB2 -0.23 0.10 0.19 -0.04 2.15 2.16 3i45A1 GLN 95 HB3 -0.13 -0.06 0.03 -0.04 2.02 1.82 3i45A1 GLN 95 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.33 3i45A1 GLN 95 HG3 -0.03 0.18 0.10 -0.04 2.39 2.60 3i45A1 GLN 95 HE21 0.05 -0.09 -0.06 -0.04 6.97 6.82 3i45A1 GLN 95 HE22 0.03 0.07 -0.16 -0.04 7.69 7.59 3i45A1 ARG 96 H -0.42 0.45 -0.20 -0.55 8.46 7.75 3i45A1 ARG 96 HA -0.26 0.08 0.51 -0.75 4.34 3.92 3i45A1 ARG 96 HB2 -0.47 0.00 -0.01 -0.04 1.90 1.39 3i45A1 ARG 96 HB3 -0.28 -0.03 0.04 -0.04 1.80 1.48 3i45A1 ARG 96 HG2 -1.11 0.12 -0.00 -0.04 1.67 0.63 3i45A1 ARG 96 HG3 -1.08 -0.09 -0.08 -0.04 1.67 0.38 3i45A1 ARG 96 HD2 -0.19 -0.02 -0.03 -0.04 3.22 2.94 3i45A1 ARG 96 HD3 -0.25 0.08 -0.07 -0.04 3.22 2.93 3i45A1 LYS 97 H -0.46 0.29 -0.47 -0.55 8.42 7.22 3i45A1 LYS 97 HA -1.75 0.01 0.29 -0.75 4.32 2.12 3i45A1 LYS 97 HB2 -0.23 0.11 0.03 -0.04 1.87 1.73 3i45A1 LYS 97 HB3 -0.31 -0.12 0.15 -0.04 1.79 1.47 3i45A1 LYS 97 HG2 -0.29 0.05 0.03 -0.04 1.46 1.21 3i45A1 LYS 97 HG3 -0.21 0.12 -0.23 -0.04 1.46 1.10 3i45A1 LYS 97 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3i45A1 LYS 97 HD3 0.08 -0.07 0.01 -0.04 1.68 1.66 3i45A1 LYS 97 HE2 -0.03 0.07 -0.00 -0.04 2.99 2.98 3i45A1 LYS 97 HE3 0.02 -0.07 0.00 -0.04 2.99 2.90 3i45A1 VAL 98 H -0.36 0.45 0.00 -0.55 8.24 7.78 3i45A1 VAL 98 HA -0.01 0.13 0.85 -0.75 4.13 4.34 3i45A1 VAL 98 HB -0.07 0.10 -0.19 -0.04 2.12 1.92 3i45A1 VAL 98 HG13 -0.05 -0.03 -0.14 -0.04 0.97 0.71 3i45A1 VAL 98 HG23 0.06 0.04 -0.09 -0.04 0.95 0.91 3i45A1 LEU 99 H 0.11 0.17 0.17 -0.55 8.37 8.28 3i45A1 LEU 99 HA 0.22 0.25 0.59 -0.75 4.35 4.65 3i45A1 LEU 99 HB2 0.02 0.05 0.10 -0.04 1.64 1.78 3i45A1 LEU 99 HB3 0.03 -0.01 0.21 -0.04 1.64 1.82 3i45A1 LEU 99 HG -0.00 -0.12 -0.36 -0.04 1.64 1.11 3i45A1 LEU 99 HD13 -0.05 0.06 -0.10 -0.04 0.93 0.80 3i45A1 LEU 99 HD23 -0.26 -0.01 -0.10 -0.04 0.89 0.48 3i45A1 PHE 100 H 0.27 0.88 0.39 -0.55 8.34 9.32 3i45A1 PHE 100 HA 0.06 0.18 0.73 -0.75 4.62 4.83 3i45A1 PHE 100 HB2 0.09 0.03 -0.07 -0.04 3.15 3.16 3i45A1 PHE 100 HB3 0.10 0.06 0.09 -0.04 3.06 3.27 3i45A1 PHE 100 HD2 0.06 0.05 -0.32 -0.04 7.28 7.03 3i45A1 PHE 100 HE2 0.04 -0.03 -0.33 -0.04 7.38 7.02 3i45A1 PHE 100 HZ 0.03 -0.10 -0.17 -0.04 7.32 7.03 3i45A1 MET 101 H 0.01 0.68 0.19 -0.55 8.47 8.80 3i45A1 MET 101 HA -0.23 0.00 0.90 -0.75 4.52 4.44 3i45A1 MET 101 HB2 -0.19 0.00 0.01 -0.04 2.15 1.93 3i45A1 MET 101 HB3 -0.09 0.00 0.19 -0.04 2.03 2.08 3i45A1 MET 101 HG2 -0.06 0.00 -0.19 -0.04 2.63 2.34 3i45A1 MET 101 HG3 -0.11 0.00 -0.16 -0.04 2.56 2.25 3i45A1 MET 101 HE3 -0.56 0.01 -0.16 -0.04 2.10 1.35 3i45A1 ALA 102 H -0.57 0.83 0.25 -0.55 8.40 8.37 3i45A1 ALA 102 HA -0.48 0.09 0.66 -0.75 4.34 3.86 3i45A1 ALA 102 HB3 -0.33 0.01 0.09 -0.04 1.41 1.14 3i45A1 SER 103 H 0.00 0.33 0.34 -0.55 8.46 8.59 3i45A1 SER 103 HA 0.09 0.15 0.83 -0.75 4.49 4.81 3i45A1 SER 103 HB2 0.34 0.01 0.01 -0.04 3.95 4.27 3i45A1 SER 103 HB3 0.22 0.05 0.08 -0.04 3.93 4.24 3i45A1 GLU 104 H -0.04 0.26 0.14 -0.55 8.60 8.42 3i45A1 GLU 104 HA -0.10 0.21 0.65 -0.75 4.29 4.30 3i45A1 GLU 104 HB2 -0.06 -0.04 -0.01 -0.04 2.09 1.94 3i45A1 GLU 104 HB3 -0.31 0.13 0.20 -0.04 1.99 1.97 3i45A1 GLU 104 HG2 -1.58 -0.12 0.01 -0.04 2.34 0.61 3i45A1 GLU 104 HG3 -1.18 0.01 -0.03 -0.04 2.34 1.10 3i45A1 PRO 105 HA -0.29 0.11 0.46 -0.51 4.44 4.21 3i45A1 PRO 105 HB2 -0.02 -0.05 -0.16 -0.04 2.28 2.01 3i45A1 PRO 105 HB3 -0.03 -0.12 -0.44 -0.04 2.02 1.39 3i45A1 PRO 105 HG2 -0.02 0.15 -0.09 -0.04 2.03 2.03 3i45A1 PRO 105 HG3 0.08 0.03 -0.04 -0.04 2.03 2.06 3i45A1 PRO 105 HD2 -0.06 0.08 -0.31 -0.04 3.68 3.35 3i45A1 PRO 105 HD3 -0.03 0.22 -0.06 -0.04 3.65 3.74 3i45A1 LEU 106 H -0.20 -0.09 0.19 -0.55 8.37 7.72 3i45A1 LEU 106 HA -0.09 0.43 0.40 -0.75 4.35 4.33 3i45A1 LEU 106 HB2 -0.04 -0.15 0.06 -0.04 1.64 1.48 3i45A1 LEU 106 HB3 0.01 -0.02 -0.00 -0.04 1.64 1.58 3i45A1 LEU 106 HG -0.40 0.09 0.04 -0.04 1.64 1.32 3i45A1 LEU 106 HD13 -0.24 -0.02 -0.03 -0.04 0.93 0.60 3i45A1 LEU 106 HD23 -0.11 0.12 -0.28 -0.04 0.89 0.57 3i45A1 THR 107 H -0.00 -0.05 0.00 -0.55 8.28 7.68 3i45A1 THR 107 HA 0.00 0.00 0.35 -0.75 4.39 3.99 3i45A1 THR 107 HB 0.02 -0.08 0.03 -0.04 4.32 4.26 3i45A1 THR 107 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.13 3i45A1 ASP 108 H -0.09 0.08 0.26 -0.55 8.40 8.10 3i45A1 ASP 108 HA -0.40 0.25 0.55 -0.75 4.63 4.28 3i45A1 ASP 108 HB2 -1.19 0.16 0.15 -0.04 2.71 1.79 3i45A1 ASP 108 HB3 -0.47 -0.14 0.19 -0.04 2.70 2.23 3i45A1 ALA 109 H -0.04 -0.04 -0.36 -0.55 8.40 7.42 3i45A1 ALA 109 HA 0.06 0.01 0.44 -0.75 4.34 4.09 3i45A1 ALA 109 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 3i45A1 LEU 110 H -0.04 0.25 -0.44 -0.55 8.37 7.59 3i45A1 LEU 110 HA 0.04 0.12 0.22 -0.75 4.35 3.98 3i45A1 LEU 110 HB2 -0.04 0.15 -0.10 -0.04 1.64 1.61 3i45A1 LEU 110 HB3 -0.00 0.12 -0.20 -0.04 1.64 1.52 3i45A1 LEU 110 HG 0.04 -0.18 -0.16 -0.04 1.64 1.30 3i45A1 LEU 110 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.68 3i45A1 LEU 110 HD23 0.14 0.02 -0.30 -0.04 0.89 0.71 3i45A1 THR 111 H -0.15 0.10 -0.44 -0.55 8.28 7.24 3i45A1 THR 111 HA -0.03 0.32 0.84 -0.75 4.39 4.76 3i45A1 THR 111 HB -0.08 0.15 0.07 -0.04 4.32 4.42 3i45A1 THR 111 HG23 -0.07 -0.02 -0.23 -0.04 1.22 0.86 3i45A1 TRP 112 H 0.09 0.08 -0.10 -0.55 7.97 7.49 3i45A1 TRP 112 HA 0.09 0.34 0.78 -0.75 4.62 5.07 3i45A1 TRP 112 HB2 0.03 -0.16 0.11 -0.04 3.23 3.17 3i45A1 TRP 112 HB3 0.17 0.08 0.04 -0.04 3.23 3.47 3i45A1 TRP 112 HD1 0.07 0.40 -0.37 -0.04 7.22 7.28 3i45A1 TRP 112 HE1 0.02 -0.01 -0.09 -0.04 10.20 10.08 3i45A1 TRP 112 HE3 -0.13 -0.05 -0.02 -0.04 7.59 7.34 3i45A1 TRP 112 HZ2 -0.10 0.06 -0.00 -0.04 7.44 7.36 3i45A1 TRP 112 HZ3 -0.34 -0.05 -0.00 -0.04 7.13 6.69 3i45A1 TRP 112 HH2 -1.41 0.05 -0.00 -0.04 7.19 5.79 3i45A1 GLU 113 H 0.26 -0.06 0.11 -0.55 8.60 8.36 3i45A1 GLU 113 HA 0.10 0.39 0.30 -0.75 4.29 4.33 3i45A1 GLU 113 HB2 0.03 -0.05 0.14 -0.04 2.09 2.17 3i45A1 GLU 113 HB3 0.05 -0.18 0.12 -0.04 1.99 1.94 3i45A1 GLU 113 HG2 0.02 0.07 -0.09 -0.04 2.34 2.30 3i45A1 GLU 113 HG3 -0.00 0.08 0.06 -0.04 2.34 2.44 3i45A1 LYS 114 H 0.08 0.19 -0.09 -0.55 8.42 8.04 3i45A1 LYS 114 HA 0.05 0.23 0.87 -0.75 4.32 4.71 3i45A1 LYS 114 HB2 0.05 -0.07 -0.06 -0.04 1.87 1.75 3i45A1 LYS 114 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 3i45A1 LYS 114 HG2 0.03 0.11 -0.07 -0.04 1.46 1.50 3i45A1 LYS 114 HG3 0.04 -0.11 -0.25 -0.04 1.46 1.09 3i45A1 LYS 114 HD2 0.04 -0.16 -0.07 -0.04 1.69 1.45 3i45A1 LYS 114 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 3i45A1 LYS 114 HE2 0.02 0.08 -0.04 -0.04 2.99 3.00 3i45A1 LYS 114 HE3 0.02 0.02 -0.06 -0.04 2.99 2.92 3i45A1 GLY 115 H 0.08 0.45 -0.55 -0.55 8.43 7.87 3i45A1 GLY 115 HA2 0.01 0.19 0.23 -0.51 4.01 3.93 3i45A1 GLY 115 HA3 0.01 0.17 0.00 -0.51 4.01 3.67 3i45A1 ASN 116 H -0.05 0.28 0.23 -0.55 8.53 8.44 3i45A1 ASN 116 HA -0.04 0.19 0.36 -0.75 4.76 4.51 3i45A1 ASN 116 HB2 0.09 -0.13 0.18 -0.04 2.88 2.98 3i45A1 ASN 116 HB3 0.05 0.21 -0.02 -0.04 2.79 2.99 3i45A1 ASN 116 HD21 0.13 -0.02 -0.17 -0.04 7.03 6.93 3i45A1 ASN 116 HD22 0.08 0.13 -0.17 -0.04 7.74 7.73 3i45A1 ARG 117 H -0.04 0.16 0.13 -0.55 8.46 8.16 3i45A1 ARG 117 HA -0.04 0.15 0.32 -0.75 4.34 4.01 3i45A1 ARG 117 HB2 -0.17 0.02 0.10 -0.04 1.90 1.81 3i45A1 ARG 117 HB3 -0.42 -0.03 0.09 -0.04 1.80 1.40 3i45A1 ARG 117 HG2 -1.05 -0.00 -0.28 -0.04 1.67 0.30 3i45A1 ARG 117 HG3 -0.25 0.04 0.01 -0.04 1.67 1.43 3i45A1 ARG 117 HD2 -0.15 0.00 -0.01 -0.04 3.22 3.02 3i45A1 ARG 117 HD3 -0.33 -0.00 -0.03 -0.04 3.22 2.82 3i45A1 TYR 118 H 0.13 0.01 -0.36 -0.55 8.29 7.51 3i45A1 TYR 118 HA 0.12 0.17 0.43 -0.75 4.56 4.52 3i45A1 TYR 118 HB2 0.07 -0.05 -0.17 -0.04 3.06 2.87 3i45A1 TYR 118 HB3 0.08 0.23 -0.14 -0.04 2.98 3.11 3i45A1 TYR 118 HD2 0.03 -0.04 -0.21 -0.04 7.15 6.89 3i45A1 TYR 118 HE2 0.01 0.01 -0.10 -0.04 6.85 6.73 3i45A1 THR 119 H 0.11 0.38 -0.23 -0.55 8.28 7.99 3i45A1 THR 119 HA 0.17 0.23 0.99 -0.75 4.39 5.02 3i45A1 THR 119 HB 0.08 0.05 0.17 -0.04 4.32 4.58 3i45A1 THR 119 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.11 3i45A1 TYR 120 H 0.06 0.48 0.45 -0.55 8.29 8.72 3i45A1 TYR 120 HA 0.04 0.36 0.86 -0.75 4.56 5.07 3i45A1 TYR 120 HB2 -0.37 -0.13 0.07 -0.04 3.06 2.59 3i45A1 TYR 120 HB3 -0.46 -0.03 0.06 -0.04 2.98 2.51 3i45A1 TYR 120 HD2 -0.21 -0.07 -0.21 -0.04 7.15 6.62 3i45A1 TYR 120 HE2 -0.34 0.02 -0.17 -0.04 6.85 6.33 3i45A1 ARG 121 H 0.26 0.65 0.34 -0.55 8.46 9.17 3i45A1 ARG 121 HA 0.01 0.24 0.94 -0.75 4.34 4.78 3i45A1 ARG 121 HB2 -0.03 -0.00 -0.32 -0.04 1.90 1.51 3i45A1 ARG 121 HB3 0.01 0.01 -0.07 -0.04 1.80 1.70 3i45A1 ARG 121 HG2 -0.03 -0.03 -0.14 -0.04 1.67 1.42 3i45A1 ARG 121 HG3 -0.05 -0.09 -0.17 -0.04 1.67 1.32 3i45A1 ARG 121 HD2 0.00 0.05 -0.54 -0.04 3.22 2.69 3i45A1 ARG 121 HD3 -0.05 0.05 -0.23 -0.04 3.22 2.94 3i45A1 LEU 122 H 0.08 0.46 0.25 -0.55 8.37 8.61 3i45A1 LEU 122 HA 0.14 0.02 0.46 -0.75 4.35 4.22 3i45A1 LEU 122 HB2 0.18 -0.01 0.07 -0.04 1.64 1.84 3i45A1 LEU 122 HB3 0.12 0.07 0.31 -0.04 1.64 2.10 3i45A1 LEU 122 HG 0.11 0.01 -0.34 -0.04 1.64 1.38 3i45A1 LEU 122 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 3i45A1 LEU 122 HD23 0.16 -0.03 -0.03 -0.04 0.89 0.95 3i45A1 ARG 123 H 0.04 0.31 0.12 -0.55 8.46 8.37 3i45A1 ARG 123 HA 0.04 0.05 0.23 -0.75 4.34 3.91 3i45A1 ARG 123 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 3i45A1 ARG 123 HB3 -0.00 0.05 -0.05 -0.04 1.80 1.76 3i45A1 ARG 123 HG2 0.09 -0.04 -0.02 -0.04 1.67 1.66 3i45A1 ARG 123 HG3 0.08 -0.08 -0.02 -0.04 1.67 1.62 3i45A1 ARG 123 HD2 0.08 0.14 0.01 -0.04 3.22 3.41 3i45A1 ARG 123 HD3 0.12 -0.09 -0.04 -0.04 3.22 3.18 3i45A1 PRO 124 HA -0.02 0.10 0.52 -0.51 4.44 4.52 3i45A1 PRO 124 HB2 0.00 -0.10 -0.12 -0.04 2.28 2.03 3i45A1 PRO 124 HB3 -0.03 0.22 0.08 -0.04 2.02 2.24 3i45A1 PRO 124 HG2 0.03 -0.13 -0.00 -0.04 2.03 1.89 3i45A1 PRO 124 HG3 -0.01 0.14 -0.34 -0.04 2.03 1.78 3i45A1 PRO 124 HD2 0.04 -0.07 0.13 -0.04 3.68 3.74 3i45A1 PRO 124 HD3 0.01 0.22 -0.05 -0.04 3.65 3.79 3i45A1 SER 125 H -0.04 0.12 0.16 -0.55 8.46 8.15 3i45A1 SER 125 HA -0.05 0.23 0.24 -0.75 4.49 4.15 3i45A1 SER 125 HB2 -0.18 -0.11 0.10 -0.04 3.95 3.72 3i45A1 SER 125 HB3 -0.19 0.21 0.06 -0.04 3.93 3.97 3i45A1 THR 126 H -0.00 0.51 0.17 -0.55 8.28 8.41 3i45A1 THR 126 HA 0.07 0.09 0.48 -0.75 4.39 4.28 3i45A1 THR 126 HB -0.00 0.09 -0.18 -0.04 4.32 4.19 3i45A1 THR 126 HG23 0.05 0.01 -0.03 -0.04 1.22 1.21 3i45A1 TYR 127 H 0.05 0.04 -0.08 -0.55 8.29 7.75 3i45A1 TYR 127 HA 0.05 0.08 0.40 -0.75 4.56 4.33 3i45A1 TYR 127 HB2 0.05 -0.06 0.10 -0.04 3.06 3.11 3i45A1 TYR 127 HB3 -0.14 -0.01 0.08 -0.04 2.98 2.87 3i45A1 TYR 127 HD2 0.25 -0.02 -0.16 -0.04 7.15 7.19 3i45A1 TYR 127 HE2 0.19 0.15 -0.04 -0.04 6.85 7.10 3i45A1 MET 128 H 0.12 -0.02 -0.29 -0.55 8.47 7.74 3i45A1 MET 128 HA 0.18 0.26 0.33 -0.75 4.52 4.54 3i45A1 MET 128 HB2 0.04 -0.07 0.04 -0.04 2.15 2.11 3i45A1 MET 128 HB3 0.04 0.08 -0.04 -0.04 2.03 2.07 3i45A1 MET 128 HG2 0.15 0.22 -0.09 -0.04 2.63 2.87 3i45A1 MET 128 HG3 0.15 -0.13 0.02 -0.04 2.56 2.56 3i45A1 MET 128 HE3 -0.00 0.10 -0.01 -0.04 2.10 2.15 3i45A1 GLN 129 H 0.05 0.64 -0.17 -0.55 8.47 8.44 3i45A1 GLN 129 HA 0.05 0.06 0.47 -0.75 4.36 4.19 3i45A1 GLN 129 HB2 0.09 0.03 0.05 -0.04 2.15 2.28 3i45A1 GLN 129 HB3 0.10 -0.12 0.03 -0.04 2.02 1.99 3i45A1 GLN 129 HG2 0.05 -0.02 -0.10 -0.04 2.40 2.29 3i45A1 GLN 129 HG3 0.05 0.23 -0.20 -0.04 2.39 2.43 3i45A1 GLN 129 HE21 0.06 -0.14 -0.04 -0.04 6.97 6.80 3i45A1 GLN 129 HE22 0.04 0.56 -0.05 -0.04 7.69 8.20 3i45A1 ALA 130 H 0.02 0.59 -0.18 -0.55 8.40 8.29 3i45A1 ALA 130 HA 0.12 -0.03 0.46 -0.75 4.34 4.13 3i45A1 ALA 130 HB3 -0.03 0.00 0.02 -0.04 1.41 1.36 3i45A1 ALA 131 H -0.14 0.59 -0.22 -0.55 8.40 8.07 3i45A1 ALA 131 HA -0.18 0.02 0.45 -0.75 4.34 3.88 3i45A1 ALA 131 HB3 -0.16 0.05 0.09 -0.04 1.41 1.36 3i45A1 MET 132 H -0.00 0.37 -0.22 -0.55 8.47 8.07 3i45A1 MET 132 HA 0.01 0.07 0.35 -0.75 4.52 4.20 3i45A1 MET 132 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 3i45A1 MET 132 HB3 0.05 -0.05 -0.04 -0.04 2.03 1.95 3i45A1 MET 132 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.54 3i45A1 MET 132 HG3 -0.01 0.28 0.08 -0.04 2.56 2.87 3i45A1 MET 132 HE3 -0.09 -0.00 -0.15 -0.04 2.10 1.82 3i45A1 LEU 133 H 0.08 0.44 -0.21 -0.55 8.37 8.14 3i45A1 LEU 133 HA 0.13 0.05 0.35 -0.75 4.35 4.12 3i45A1 LEU 133 HB2 0.22 0.04 0.09 -0.04 1.64 1.96 3i45A1 LEU 133 HB3 0.23 -0.03 -0.04 -0.04 1.64 1.76 3i45A1 LEU 133 HG 0.14 0.11 -0.03 -0.04 1.64 1.81 3i45A1 LEU 133 HD13 0.21 -0.06 -0.17 -0.04 0.93 0.87 3i45A1 LEU 133 HD23 0.16 -0.01 -0.28 -0.04 0.89 0.72 3i45A1 ALA 134 H 0.02 0.77 -0.05 -0.55 8.40 8.59 3i45A1 ALA 134 HA -0.32 -0.01 0.42 -0.75 4.34 3.67 3i45A1 ALA 134 HB3 -0.37 0.01 0.00 -0.04 1.41 1.01 3i45A1 ALA 135 H -0.05 0.50 -0.29 -0.55 8.40 8.02 3i45A1 ALA 135 HA -0.05 0.06 0.40 -0.75 4.34 3.99 3i45A1 ALA 135 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3i45A1 GLU 136 H 0.05 0.30 -0.27 -0.55 8.60 8.13 3i45A1 GLU 136 HA 0.07 0.07 0.57 -0.75 4.29 4.24 3i45A1 GLU 136 HB2 0.12 0.09 0.14 -0.04 2.09 2.40 3i45A1 GLU 136 HB3 0.12 -0.04 -0.00 -0.04 1.99 2.03 3i45A1 GLU 136 HG2 0.08 0.18 0.05 -0.04 2.34 2.60 3i45A1 GLU 136 HG3 0.12 -0.10 -0.03 -0.04 2.34 2.29 3i45A1 ALA 137 H 0.06 0.54 -0.03 -0.55 8.40 8.43 3i45A1 ALA 137 HA 0.27 -0.02 0.36 -0.75 4.34 4.20 3i45A1 ALA 137 HB3 -0.25 -0.01 0.06 -0.04 1.41 1.17 3i45A1 ALA 138 H -0.05 0.52 -0.29 -0.55 8.40 8.04 3i45A1 ALA 138 HA -0.02 0.05 0.39 -0.75 4.34 4.00 3i45A1 ALA 138 HB3 -0.06 0.01 0.07 -0.04 1.41 1.40 3i45A1 LYS 139 H 0.06 0.35 -0.48 -0.55 8.42 7.79 3i45A1 LYS 139 HA 0.04 0.08 0.60 -0.75 4.32 4.28 3i45A1 LYS 139 HB2 0.07 0.11 0.07 -0.04 1.87 2.08 3i45A1 LYS 139 HB3 0.05 -0.11 0.12 -0.04 1.79 1.81 3i45A1 LYS 139 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 3i45A1 LYS 139 HG3 0.03 0.24 0.07 -0.04 1.46 1.76 3i45A1 LYS 139 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 3i45A1 LYS 139 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 3i45A1 LYS 139 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.92 3i45A1 LYS 139 HE3 0.03 0.09 -0.09 -0.04 2.99 2.98 3i45A1 LEU 140 H 0.13 0.44 -0.29 -0.55 8.37 8.11 3i45A1 LEU 140 HA 0.08 0.08 0.59 -0.75 4.35 4.34 3i45A1 LEU 140 HB2 0.28 0.12 0.14 -0.04 1.64 2.15 3i45A1 LEU 140 HB3 0.11 -0.06 0.00 -0.04 1.64 1.65 3i45A1 LEU 140 HG 0.19 0.16 0.04 -0.04 1.64 1.98 3i45A1 LEU 140 HD13 0.35 -0.04 -0.03 -0.04 0.93 1.17 3i45A1 LEU 140 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 3i45A1 PRO 141 HA 0.03 0.16 0.44 -0.51 4.44 4.57 3i45A1 PRO 141 HB2 0.01 -0.03 0.23 -0.04 2.28 2.45 3i45A1 PRO 141 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 3i45A1 PRO 141 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 3i45A1 PRO 141 HG3 0.02 -0.00 0.10 -0.04 2.03 2.10 3i45A1 PRO 141 HD2 0.04 0.04 0.12 -0.04 3.68 3.83 3i45A1 PRO 141 HD3 0.04 0.23 0.27 -0.04 3.65 4.14 3i45A1 ILE 142 H 0.07 0.62 -0.44 -0.55 8.25 7.95 3i45A1 ILE 142 HA -0.05 0.11 0.67 -0.75 4.18 4.16 3i45A1 ILE 142 HB -0.24 -0.14 0.07 -0.04 1.89 1.53 3i45A1 ILE 142 HG12 -0.01 -0.04 -0.20 -0.04 1.49 1.20 3i45A1 ILE 142 HG13 -0.03 0.07 -0.27 -0.04 1.21 0.93 3i45A1 ILE 142 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 3i45A1 ILE 142 HD13 -0.64 -0.01 -0.22 -0.04 0.88 -0.03 3i45A1 THR 143 H -0.08 -0.00 0.19 -0.55 8.28 7.84 3i45A1 THR 143 HA 0.13 0.29 0.98 -0.75 4.39 5.04 3i45A1 THR 143 HB 0.02 0.09 0.02 -0.04 4.32 4.41 3i45A1 THR 143 HG23 0.02 0.01 -0.26 -0.04 1.22 0.95 3i45A1 ARG 144 H -0.19 -0.02 0.22 -0.55 8.46 7.93 3i45A1 ARG 144 HA -0.07 0.27 0.87 -0.75 4.34 4.66 3i45A1 ARG 144 HB2 -0.16 -0.13 0.35 -0.04 1.90 1.92 3i45A1 ARG 144 HB3 -0.09 0.12 0.13 -0.04 1.80 1.92 3i45A1 ARG 144 HG2 -0.04 0.05 0.04 -0.04 1.67 1.67 3i45A1 ARG 144 HG3 -0.06 -0.12 0.06 -0.04 1.67 1.50 3i45A1 ARG 144 HD2 -0.04 -0.04 0.05 -0.04 3.22 3.15 3i45A1 ARG 144 HD3 -0.07 -0.01 0.10 -0.04 3.22 3.20 3i45A1 TRP 145 H -0.04 0.80 0.53 -0.55 7.97 8.72 3i45A1 TRP 145 HA -0.06 0.28 1.08 -0.75 4.62 5.17 3i45A1 TRP 145 HB2 -0.95 0.04 0.03 -0.04 3.23 2.31 3i45A1 TRP 145 HB3 -0.02 -0.05 -0.09 -0.04 3.23 3.03 3i45A1 TRP 145 HD1 -0.31 0.20 -0.34 -0.04 7.22 6.73 3i45A1 TRP 145 HE1 -0.08 0.20 -0.25 -0.04 10.20 10.03 3i45A1 TRP 145 HE3 0.15 0.00 -0.41 -0.04 7.59 7.29 3i45A1 TRP 145 HZ2 0.05 0.18 -0.05 -0.04 7.44 7.57 3i45A1 TRP 145 HZ3 0.08 0.07 -0.27 -0.04 7.13 6.97 3i45A1 TRP 145 HH2 0.10 -0.01 -0.11 -0.04 7.19 7.12 3i45A1 ALA 146 H 0.21 0.64 0.44 -0.55 8.40 9.15 3i45A1 ALA 146 HA 0.23 0.18 0.98 -0.75 4.34 4.97 3i45A1 ALA 146 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 3i45A1 THR 147 H 0.09 0.55 0.37 -0.55 8.28 8.75 3i45A1 THR 147 HA 0.08 0.30 1.20 -0.75 4.39 5.21 3i45A1 THR 147 HB -0.05 -0.04 0.07 -0.04 4.32 4.26 3i45A1 THR 147 HG23 0.29 0.01 -0.12 -0.04 1.22 1.36 3i45A1 ILE 148 H -0.28 0.67 0.42 -0.55 8.25 8.51 3i45A1 ILE 148 HA -0.47 0.28 0.82 -0.75 4.18 4.06 3i45A1 ILE 148 HB -0.26 0.12 -0.06 -0.04 1.89 1.65 3i45A1 ILE 148 HG12 -0.43 -0.16 -0.22 -0.04 1.49 0.64 3i45A1 ILE 148 HG13 -0.30 0.04 -0.02 -0.04 1.21 0.89 3i45A1 ILE 148 HG23 -0.53 -0.02 -0.01 -0.04 0.93 0.32 3i45A1 ILE 148 HD13 -0.44 0.00 -0.11 -0.04 0.88 0.30 3i45A1 ALA 149 H -0.50 0.62 0.28 -0.55 8.40 8.25 3i45A1 ALA 149 HA -0.23 -0.06 0.74 -0.75 4.34 4.03 3i45A1 ALA 149 HB3 -0.37 0.02 -0.09 -0.04 1.41 0.93 3i45A1 PRO 150 HA 0.10 0.35 0.45 -0.51 4.44 4.83 3i45A1 PRO 150 HB2 0.35 -0.07 -0.02 -0.04 2.28 2.50 3i45A1 PRO 150 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3i45A1 PRO 150 HG2 0.35 -0.15 0.12 -0.04 2.03 2.31 3i45A1 PRO 150 HG3 0.45 0.07 0.07 -0.04 2.03 2.58 3i45A1 PRO 150 HD2 -0.00 0.11 0.14 -0.04 3.68 3.88 3i45A1 PRO 150 HD3 0.02 0.11 -0.16 -0.04 3.65 3.58 3i45A1 ASN 151 H 0.20 0.52 0.18 -0.55 8.53 8.88 3i45A1 ASN 151 HA 0.32 0.12 0.35 -0.75 4.76 4.79 3i45A1 ASN 151 HB2 0.33 0.15 -0.11 -0.04 2.88 3.20 3i45A1 ASN 151 HB3 0.11 -0.08 0.13 -0.04 2.79 2.90 3i45A1 ASN 151 HD21 -0.20 0.01 -0.02 -0.04 7.03 6.78 3i45A1 ASN 151 HD22 0.03 0.09 0.02 -0.04 7.74 7.84 3i45A1 TYR 152 H 0.10 0.46 0.28 -0.55 8.29 8.58 3i45A1 TYR 152 HA -0.11 0.25 0.39 -0.75 4.56 4.33 3i45A1 TYR 152 HB2 -0.32 -0.04 0.24 -0.04 3.06 2.90 3i45A1 TYR 152 HB3 -0.14 0.20 -0.02 -0.04 2.98 2.98 3i45A1 TYR 152 HD2 -0.09 -0.00 -0.14 -0.04 7.15 6.88 3i45A1 TYR 152 HE2 0.26 -0.09 0.08 -0.04 6.85 7.06 3i45A1 GLU 153 H 0.01 0.19 0.16 -0.55 8.60 8.42 3i45A1 GLU 153 HA -0.09 0.19 0.30 -0.75 4.29 3.93 3i45A1 GLU 153 HB2 0.04 0.17 0.12 -0.04 2.09 2.38 3i45A1 GLU 153 HB3 0.09 -0.23 0.12 -0.04 1.99 1.93 3i45A1 GLU 153 HG2 0.06 0.07 -0.14 -0.04 2.34 2.29 3i45A1 GLU 153 HG3 -0.00 -0.10 -0.27 -0.04 2.34 1.93 3i45A1 TYR 154 H -0.77 -0.01 -0.12 -0.55 8.29 6.84 3i45A1 TYR 154 HA -0.21 0.02 0.46 -0.75 4.56 4.08 3i45A1 TYR 154 HB2 -0.24 -0.18 0.21 -0.04 3.06 2.81 3i45A1 TYR 154 HB3 -1.02 -0.02 0.16 -0.04 2.98 2.07 3i45A1 TYR 154 HD2 -0.02 -0.09 0.03 -0.04 7.15 7.03 3i45A1 TYR 154 HE2 -0.03 0.14 0.00 -0.04 6.85 6.92 3i45A1 GLY 155 H -0.55 0.08 -0.01 -0.55 8.43 7.41 3i45A1 GLY 155 HA2 -0.36 0.03 0.45 -0.51 4.01 3.61 3i45A1 GLY 155 HA3 0.01 0.38 0.37 -0.51 4.01 4.25 3i45A1 GLN 156 H -0.09 0.49 -0.11 -0.55 8.47 8.21 3i45A1 GLN 156 HA 0.13 0.10 0.36 -0.75 4.36 4.20 3i45A1 GLN 156 HB2 -0.13 -0.03 0.03 -0.04 2.15 1.98 3i45A1 GLN 156 HB3 -0.16 0.05 -0.06 -0.04 2.02 1.80 3i45A1 GLN 156 HG2 -0.57 0.08 -0.07 -0.04 2.40 1.79 3i45A1 GLN 156 HG3 -0.29 -0.04 -0.05 -0.04 2.39 1.97 3i45A1 GLN 156 HE21 -0.14 0.01 -0.20 -0.04 6.97 6.60 3i45A1 GLN 156 HE22 -0.27 0.03 -0.26 -0.04 7.69 7.15 3i45A1 SER 157 H -0.09 0.54 -0.04 -0.55 8.46 8.32 3i45A1 SER 157 HA -0.02 0.10 0.50 -0.75 4.49 4.31 3i45A1 SER 157 HB2 -0.04 0.01 0.16 -0.04 3.95 4.05 3i45A1 SER 157 HB3 -0.06 0.03 0.23 -0.04 3.93 4.09 3i45A1 ALA 158 H -0.19 0.60 -0.03 -0.55 8.40 8.23 3i45A1 ALA 158 HA -0.01 -0.01 0.36 -0.75 4.34 3.93 3i45A1 ALA 158 HB3 -0.22 0.01 0.12 -0.04 1.41 1.27 3i45A1 VAL 159 H 0.09 0.56 -0.17 -0.55 8.24 8.17 3i45A1 VAL 159 HA 0.19 0.04 0.40 -0.75 4.13 4.01 3i45A1 VAL 159 HB 0.37 0.09 0.10 -0.04 2.12 2.65 3i45A1 VAL 159 HG13 0.06 0.00 -0.15 -0.04 0.97 0.85 3i45A1 VAL 159 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.74 3i45A1 ALA 160 H 0.06 0.57 -0.09 -0.55 8.40 8.40 3i45A1 ALA 160 HA -0.05 0.04 0.37 -0.75 4.34 3.95 3i45A1 ALA 160 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 3i45A1 ARG 161 H -0.00 0.59 -0.20 -0.55 8.46 8.29 3i45A1 ARG 161 HA -0.04 0.04 0.44 -0.75 4.34 4.03 3i45A1 ARG 161 HB2 -0.01 0.08 0.02 -0.04 1.90 1.95 3i45A1 ARG 161 HB3 -0.09 0.02 -0.01 -0.04 1.80 1.67 3i45A1 ARG 161 HG2 0.06 0.15 0.02 -0.04 1.67 1.86 3i45A1 ARG 161 HG3 0.18 -0.20 -0.07 -0.04 1.67 1.54 3i45A1 ARG 161 HD2 0.32 0.06 -0.00 -0.04 3.22 3.56 3i45A1 ARG 161 HD3 0.07 0.01 -0.13 -0.04 3.22 3.14 3i45A1 PHE 162 H -0.03 0.58 -0.06 -0.55 8.34 8.28 3i45A1 PHE 162 HA -0.37 0.06 0.43 -0.75 4.62 3.99 3i45A1 PHE 162 HB2 -0.84 -0.01 0.12 -0.04 3.15 2.39 3i45A1 PHE 162 HB3 -0.77 0.05 0.14 -0.04 3.06 2.44 3i45A1 PHE 162 HD2 -0.56 -0.00 -0.10 -0.04 7.28 6.58 3i45A1 PHE 162 HE2 -0.44 0.04 -0.27 -0.04 7.38 6.67 3i45A1 PHE 162 HZ -1.14 0.07 -0.11 -0.04 7.32 6.10 3i45A1 LYS 163 H -0.22 0.62 -0.17 -0.55 8.42 8.09 3i45A1 LYS 163 HA -0.45 0.00 0.34 -0.75 4.32 3.45 3i45A1 LYS 163 HB2 -0.31 0.00 0.12 -0.04 1.87 1.65 3i45A1 LYS 163 HB3 -0.50 0.00 -0.05 -0.04 1.79 1.20 3i45A1 LYS 163 HG2 -2.37 0.00 -0.04 -0.04 1.46 -0.99 3i45A1 LYS 163 HG3 -0.54 0.03 0.02 -0.04 1.46 0.93 3i45A1 LYS 163 HD2 -0.33 0.00 -0.09 -0.04 1.69 1.23 3i45A1 LYS 163 HD3 -0.23 -0.03 -0.13 -0.04 1.68 1.25 3i45A1 LYS 163 HE2 -0.36 0.03 -0.05 -0.04 2.99 2.56 3i45A1 LYS 163 HE3 -0.58 0.02 -0.04 -0.04 2.99 2.35 3i45A1 GLU 164 H -0.17 0.55 -0.10 -0.55 8.60 8.33 3i45A1 GLU 164 HA -0.10 0.00 0.37 -0.75 4.29 3.81 3i45A1 GLU 164 HB2 -0.07 0.00 0.11 -0.04 2.09 2.08 3i45A1 GLU 164 HB3 -0.08 0.00 0.20 -0.04 1.99 2.07 3i45A1 GLU 164 HG2 -0.03 0.04 -0.28 -0.04 2.34 2.02 3i45A1 GLU 164 HG3 -0.04 -0.00 -0.02 -0.04 2.34 2.24 3i45A1 LEU 165 H -0.23 0.61 -0.16 -0.55 8.37 8.05 3i45A1 LEU 165 HA -0.13 0.05 0.35 -0.75 4.35 3.87 3i45A1 LEU 165 HB2 -0.30 0.06 0.05 -0.04 1.64 1.41 3i45A1 LEU 165 HB3 -0.21 0.01 -0.00 -0.04 1.64 1.39 3i45A1 LEU 165 HG -0.20 -0.02 0.04 -0.04 1.64 1.42 3i45A1 LEU 165 HD13 -0.60 -0.04 -0.12 -0.04 0.93 0.12 3i45A1 LEU 165 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.71 3i45A1 LEU 166 H -0.47 0.58 -0.08 -0.55 8.37 7.85 3i45A1 LEU 166 HA -0.33 0.08 0.52 -0.75 4.35 3.87 3i45A1 LEU 166 HB2 -1.08 -0.07 0.10 -0.04 1.64 0.56 3i45A1 LEU 166 HB3 -0.52 0.00 0.10 -0.04 1.64 1.19 3i45A1 LEU 166 HG -0.35 0.06 -0.22 -0.04 1.64 1.09 3i45A1 LEU 166 HD13 -0.30 0.02 -0.05 -0.04 0.93 0.56 3i45A1 LEU 166 HD23 -1.13 -0.02 -0.12 -0.04 0.89 -0.42 3i45A1 LEU 167 H -0.13 0.56 -0.11 -0.55 8.37 8.15 3i45A1 LEU 167 HA -0.03 0.22 0.30 -0.75 4.35 4.08 3i45A1 LEU 167 HB2 -0.03 0.04 0.12 -0.04 1.64 1.72 3i45A1 LEU 167 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 3i45A1 LEU 167 HG 0.22 -0.06 0.01 -0.04 1.64 1.77 3i45A1 LEU 167 HD13 0.07 -0.05 -0.07 -0.04 0.93 0.84 3i45A1 LEU 167 HD23 0.08 0.03 -0.00 -0.04 0.89 0.96 3i45A1 ALA 168 H -0.09 0.38 -0.31 -0.55 8.40 7.84 3i45A1 ALA 168 HA -0.03 0.01 0.39 -0.75 4.34 3.95 3i45A1 ALA 168 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 3i45A1 ALA 169 H -0.09 0.33 -0.28 -0.55 8.40 7.80 3i45A1 ALA 169 HA -0.04 0.02 0.58 -0.75 4.34 4.16 3i45A1 ALA 169 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.38 3i45A1 ARG 170 H -0.06 0.40 -0.29 -0.55 8.46 7.95 3i45A1 ARG 170 HA -0.02 0.12 0.84 -0.75 4.34 4.53 3i45A1 ARG 170 HB2 -0.06 0.02 0.15 -0.04 1.90 1.97 3i45A1 ARG 170 HB3 -0.01 -0.10 0.11 -0.04 1.80 1.76 3i45A1 ARG 170 HG2 -0.04 -0.09 -0.41 -0.04 1.67 1.09 3i45A1 ARG 170 HG3 -0.02 0.00 0.02 -0.04 1.67 1.64 3i45A1 ARG 170 HD2 -0.00 0.03 0.07 -0.04 3.22 3.27 3i45A1 ARG 170 HD3 0.01 0.20 0.06 -0.04 3.22 3.44 3i45A1 PRO 171 HA -0.00 0.16 0.43 -0.51 4.44 4.51 3i45A1 PRO 171 HB2 -0.00 -0.04 -0.01 -0.04 2.28 2.19 3i45A1 PRO 171 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.07 3i45A1 PRO 171 HG2 -0.01 -0.04 0.05 -0.04 2.03 1.99 3i45A1 PRO 171 HG3 -0.01 0.12 0.04 -0.04 2.03 2.14 3i45A1 PRO 171 HD2 -0.01 0.02 0.14 -0.04 3.68 3.79 3i45A1 PRO 171 HD3 -0.02 0.28 -0.30 -0.04 3.65 3.57 3i45A1 GLU 172 H 0.00 0.06 -0.41 -0.55 8.60 7.70 3i45A1 GLU 172 HA 0.01 0.10 0.56 -0.75 4.29 4.20 3i45A1 GLU 172 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 3i45A1 GLU 172 HB3 0.01 -0.04 0.03 -0.04 1.99 1.94 3i45A1 GLU 172 HG2 0.02 0.07 -0.31 -0.04 2.34 2.07 3i45A1 GLU 172 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.20 3i45A1 VAL 173 H -0.00 0.46 -0.20 -0.55 8.24 7.94 3i45A1 VAL 173 HA 0.02 0.07 0.64 -0.75 4.13 4.12 3i45A1 VAL 173 HB -0.05 0.16 0.08 -0.04 2.12 2.27 3i45A1 VAL 173 HG13 -0.31 -0.03 -0.20 -0.04 0.97 0.39 3i45A1 VAL 173 HG23 0.04 -0.03 0.06 -0.04 0.95 0.98 3i45A1 THR 174 H -0.03 0.57 0.38 -0.55 8.28 8.65 3i45A1 THR 174 HA 0.06 0.16 0.84 -0.75 4.39 4.69 3i45A1 THR 174 HB 0.05 -0.02 -0.01 -0.04 4.32 4.30 3i45A1 THR 174 HG23 0.03 0.04 -0.12 -0.04 1.22 1.13 3i45A1 PHE 175 H 0.25 0.19 0.11 -0.55 8.34 8.35 3i45A1 PHE 175 HA 0.17 0.33 1.04 -0.75 4.62 5.40 3i45A1 PHE 175 HB2 0.07 -0.02 0.15 -0.04 3.15 3.32 3i45A1 PHE 175 HB3 0.10 -0.03 0.03 -0.04 3.06 3.12 3i45A1 PHE 175 HD2 0.10 0.04 -0.14 -0.04 7.28 7.23 3i45A1 PHE 175 HE2 0.03 0.03 -0.13 -0.04 7.38 7.27 3i45A1 PHE 175 HZ -0.43 0.01 -0.15 -0.04 7.32 6.71 3i45A1 VAL 176 H 0.12 0.70 0.35 -0.55 8.24 8.86 3i45A1 VAL 176 HA 0.08 0.11 0.49 -0.75 4.13 4.06 3i45A1 VAL 176 HB 0.03 0.07 0.09 -0.04 2.12 2.27 3i45A1 VAL 176 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3i45A1 VAL 176 HG23 0.02 0.04 -0.24 -0.04 0.95 0.72 3i45A1 ALA 177 H 0.15 0.23 0.19 -0.55 8.40 8.42 3i45A1 ALA 177 HA 0.07 0.09 0.44 -0.75 4.34 4.20 3i45A1 ALA 177 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 3i45A1 GLU 178 H 0.05 0.31 0.16 -0.55 8.60 8.57 3i45A1 GLU 178 HA -0.13 0.16 0.83 -0.75 4.29 4.40 3i45A1 GLU 178 HB2 -0.10 -0.03 -0.02 -0.04 2.09 1.90 3i45A1 GLU 178 HB3 0.09 0.04 -0.06 -0.04 1.99 2.02 3i45A1 GLU 178 HG2 0.15 0.02 0.00 -0.04 2.34 2.47 3i45A1 GLU 178 HG3 0.26 -0.02 -0.01 -0.04 2.34 2.53 3i45A1 GLN 179 H -0.41 0.64 0.31 -0.55 8.47 8.47 3i45A1 GLN 179 HA -0.08 0.16 0.87 -0.75 4.36 4.56 3i45A1 GLN 179 HB2 -0.19 0.05 0.18 -0.04 2.15 2.16 3i45A1 GLN 179 HB3 -0.12 -0.11 0.02 -0.04 2.02 1.77 3i45A1 GLN 179 HG2 -0.05 0.04 -0.28 -0.04 2.40 2.07 3i45A1 GLN 179 HG3 -0.03 0.10 -0.01 -0.04 2.39 2.41 3i45A1 GLN 179 HE21 0.04 -0.03 0.05 -0.04 6.97 6.99 3i45A1 GLN 179 HE22 0.02 0.09 -0.02 -0.04 7.69 7.74 3i45A1 TRP 180 H 0.10 0.17 0.01 -0.55 7.97 7.70 3i45A1 TRP 180 HA -0.03 0.34 0.89 -0.75 4.62 5.06 3i45A1 TRP 180 HB2 -0.01 0.03 0.07 -0.04 3.23 3.27 3i45A1 TRP 180 HB3 -0.01 -0.05 0.08 -0.04 3.23 3.20 3i45A1 TRP 180 HD1 -0.00 0.08 -0.22 -0.04 7.22 7.04 3i45A1 TRP 180 HE1 -0.01 0.05 -0.15 -0.04 10.20 10.05 3i45A1 TRP 180 HE3 -0.04 0.02 -0.29 -0.04 7.59 7.24 3i45A1 TRP 180 HZ2 -0.04 0.04 -0.10 -0.04 7.44 7.29 3i45A1 TRP 180 HZ3 -0.09 -0.15 -0.52 -0.04 7.13 6.32 3i45A1 TRP 180 HH2 -0.07 0.02 -0.11 -0.04 7.19 7.00 3i45A1 PRO 181 HA 0.06 0.10 0.55 -0.51 4.44 4.64 3i45A1 PRO 181 HB2 0.01 0.04 -0.16 -0.04 2.28 2.13 3i45A1 PRO 181 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3i45A1 PRO 181 HG2 -0.03 -0.09 -0.19 -0.04 2.03 1.68 3i45A1 PRO 181 HG3 -0.08 0.03 -0.10 -0.04 2.03 1.83 3i45A1 PRO 181 HD2 -0.11 0.30 -0.01 -0.04 3.68 3.82 3i45A1 PRO 181 HD3 -0.07 0.09 -0.13 -0.04 3.65 3.51 3i45A1 ALA 182 H 0.05 0.20 0.15 -0.55 8.40 8.24 3i45A1 ALA 182 HA 0.05 0.06 0.65 -0.75 4.34 4.34 3i45A1 ALA 182 HB3 0.01 0.05 0.10 -0.04 1.41 1.54 3i45A1 LEU 183 H -0.05 0.15 0.10 -0.55 8.37 8.03 3i45A1 LEU 183 HA -0.21 -0.03 0.42 -0.75 4.35 3.77 3i45A1 LEU 183 HB2 -0.31 -0.05 0.07 -0.04 1.64 1.31 3i45A1 LEU 183 HB3 -0.32 0.09 0.12 -0.04 1.64 1.48 3i45A1 LEU 183 HG -1.36 0.07 -0.17 -0.04 1.64 0.14 3i45A1 LEU 183 HD13 -0.69 -0.03 0.06 -0.04 0.93 0.23 3i45A1 LEU 183 HD23 -0.69 -0.01 0.01 -0.04 0.89 0.15 3i45A1 TYR 184 H -0.21 0.06 0.20 -0.55 8.29 7.79 3i45A1 TYR 184 HA -0.09 0.00 0.35 -0.75 4.56 4.07 3i45A1 TYR 184 HB2 -0.06 0.00 -0.08 -0.04 3.06 2.88 3i45A1 TYR 184 HB3 -0.06 0.00 0.20 -0.04 2.98 3.09 3i45A1 TYR 184 HD2 -0.12 0.05 0.03 -0.04 7.15 7.08 3i45A1 TYR 184 HE2 -0.20 -0.02 0.03 -0.04 6.85 6.62 3i45A1 LYS 185 H 0.02 0.41 -0.43 -0.55 8.42 7.86 3i45A1 LYS 185 HA 0.04 0.23 0.75 -0.75 4.32 4.59 3i45A1 LYS 185 HB2 0.02 -0.04 -0.15 -0.04 1.87 1.66 3i45A1 LYS 185 HB3 0.03 -0.02 0.16 -0.04 1.79 1.92 3i45A1 LYS 185 HG2 0.05 0.14 -0.27 -0.04 1.46 1.33 3i45A1 LYS 185 HG3 0.03 -0.02 -0.10 -0.04 1.46 1.32 3i45A1 LYS 185 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 3i45A1 LYS 185 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 3i45A1 LYS 185 HE2 0.03 0.08 0.07 -0.04 2.99 3.13 3i45A1 LYS 185 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 3i45A1 LEU 186 H 0.03 -0.01 -0.08 -0.55 8.37 7.77 3i45A1 LEU 186 HA 0.02 0.02 0.50 -0.75 4.35 4.14 3i45A1 LEU 186 HB2 0.01 -0.05 0.04 -0.04 1.64 1.60 3i45A1 LEU 186 HB3 0.04 0.01 0.09 -0.04 1.64 1.74 3i45A1 LEU 186 HG 0.07 -0.05 -0.50 -0.04 1.64 1.12 3i45A1 LEU 186 HD13 0.03 0.01 -0.13 -0.04 0.93 0.79 3i45A1 LEU 186 HD23 0.13 0.01 -0.10 -0.04 0.89 0.89 3i45A1 ASP 187 H 0.03 0.17 0.15 -0.55 8.40 8.21 3i45A1 ASP 187 HA 0.03 0.15 0.77 -0.75 4.63 4.83 3i45A1 ASP 187 HB2 0.03 0.10 0.11 -0.04 2.71 2.90 3i45A1 ASP 187 HB3 0.03 -0.03 0.23 -0.04 2.70 2.89 3i45A1 ALA 188 H 0.05 0.26 -0.04 -0.55 8.40 8.13 3i45A1 ALA 188 HA 0.09 0.00 -0.01 -0.75 4.34 3.67 3i45A1 ALA 188 HB3 0.08 0.03 -0.02 -0.04 1.41 1.45 3i45A1 GLY 189 H 0.03 0.09 -0.05 -0.55 8.43 7.95 3i45A1 GLY 189 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 3i45A1 GLY 189 HA3 0.02 0.09 0.30 -0.51 4.01 3.90 3i45A1 PRO 190 HA 0.01 0.11 0.41 -0.51 4.44 4.46 3i45A1 PRO 190 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 3i45A1 PRO 190 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 3i45A1 PRO 190 HG2 0.02 0.03 0.04 -0.04 2.03 2.08 3i45A1 PRO 190 HG3 0.02 0.08 0.04 -0.04 2.03 2.12 3i45A1 PRO 190 HD2 0.03 0.12 -0.24 -0.04 3.68 3.55 3i45A1 PRO 190 HD3 0.02 0.06 0.07 -0.04 3.65 3.76 3i45A1 THR 191 H 0.04 0.37 -0.26 -0.55 8.28 7.87 3i45A1 THR 191 HA 0.02 0.04 0.42 -0.75 4.39 4.12 3i45A1 THR 191 HB 0.06 0.07 0.05 -0.04 4.32 4.47 3i45A1 THR 191 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 3i45A1 VAL 192 H 0.06 0.68 -0.01 -0.55 8.24 8.41 3i45A1 VAL 192 HA 0.07 -0.00 0.41 -0.75 4.13 3.85 3i45A1 VAL 192 HB 0.00 0.12 0.09 -0.04 2.12 2.30 3i45A1 VAL 192 HG13 -0.11 0.02 -0.17 -0.04 0.97 0.67 3i45A1 VAL 192 HG23 0.05 -0.03 -0.08 -0.04 0.95 0.85 3i45A1 GLN 193 H 0.01 0.50 -0.14 -0.55 8.47 8.29 3i45A1 GLN 193 HA -0.02 0.07 0.41 -0.75 4.36 4.07 3i45A1 GLN 193 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 3i45A1 GLN 193 HB3 0.00 0.03 0.13 -0.04 2.02 2.15 3i45A1 GLN 193 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.31 3i45A1 GLN 193 HG3 0.00 0.00 -0.15 -0.04 2.39 2.20 3i45A1 GLN 193 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 3i45A1 GLN 193 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 3i45A1 ALA 194 H 0.01 0.47 -0.19 -0.55 8.40 8.15 3i45A1 ALA 194 HA 0.01 0.02 0.43 -0.75 4.34 4.05 3i45A1 ALA 194 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3i45A1 LEU 195 H 0.01 0.40 -0.21 -0.55 8.37 8.03 3i45A1 LEU 195 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 3i45A1 LEU 195 HB2 0.02 0.13 0.12 -0.04 1.64 1.87 3i45A1 LEU 195 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 3i45A1 LEU 195 HG 0.01 0.10 -0.02 -0.04 1.64 1.69 3i45A1 LEU 195 HD13 0.13 -0.04 -0.14 -0.04 0.93 0.84 3i45A1 LEU 195 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 3i45A1 GLN 196 H -0.02 0.51 -0.08 -0.55 8.47 8.34 3i45A1 GLN 196 HA -0.04 0.08 0.38 -0.75 4.36 4.03 3i45A1 GLN 196 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 3i45A1 GLN 196 HB3 -0.04 -0.00 -0.01 -0.04 2.02 1.93 3i45A1 GLN 196 HG2 -0.08 0.05 -0.03 -0.04 2.40 2.30 3i45A1 GLN 196 HG3 -0.07 0.08 0.02 -0.04 2.39 2.39 3i45A1 GLN 196 HE21 -0.08 0.65 -0.17 -0.04 6.97 7.32 3i45A1 GLN 196 HE22 -0.10 0.05 -0.42 -0.04 7.69 7.18 3i45A1 GLN 197 H -0.01 0.52 -0.20 -0.55 8.47 8.24 3i45A1 GLN 197 HA -0.01 -0.01 0.34 -0.75 4.36 3.93 3i45A1 GLN 197 HB2 -0.00 0.13 0.15 -0.04 2.15 2.39 3i45A1 GLN 197 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 3i45A1 GLN 197 HG2 0.00 -0.01 0.01 -0.04 2.40 2.37 3i45A1 GLN 197 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 3i45A1 GLN 197 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 3i45A1 GLN 197 HE22 0.01 0.01 0.00 -0.04 7.69 7.66 3i45A1 ALA 198 H -0.00 0.33 -0.45 -0.55 8.40 7.73 3i45A1 ALA 198 HA 0.00 0.04 0.48 -0.75 4.34 4.12 3i45A1 ALA 198 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 3i45A1 GLU 199 H -0.02 0.45 -0.41 -0.55 8.60 8.07 3i45A1 GLU 199 HA -0.04 0.10 0.32 -0.75 4.29 3.92 3i45A1 GLU 199 HB2 -0.02 0.03 -0.12 -0.04 2.09 1.93 3i45A1 GLU 199 HB3 -0.03 -0.07 0.15 -0.04 1.99 2.00 3i45A1 GLU 199 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 3i45A1 GLU 199 HG3 -0.02 0.13 -0.10 -0.04 2.34 2.31 3i45A1 PRO 200 HA -0.10 0.01 0.52 -0.51 4.44 4.35 3i45A1 PRO 200 HB2 -0.12 0.13 -0.05 -0.04 2.28 2.20 3i45A1 PRO 200 HB3 -0.03 -0.10 -0.17 -0.04 2.02 1.68 3i45A1 PRO 200 HG2 -0.06 0.05 -0.16 -0.04 2.03 1.82 3i45A1 PRO 200 HG3 -0.02 -0.08 -0.10 -0.04 2.03 1.79 3i45A1 PRO 200 HD2 -0.04 0.10 0.09 -0.04 3.68 3.79 3i45A1 PRO 200 HD3 -0.02 0.11 -0.19 -0.04 3.65 3.51 3i45A1 GLU 201 H -0.27 0.38 0.37 -0.55 8.60 8.52 3i45A1 GLU 201 HA -0.18 0.24 0.91 -0.75 4.29 4.49 3i45A1 GLU 201 HB2 -0.38 -0.08 0.25 -0.04 2.09 1.84 3i45A1 GLU 201 HB3 -0.25 -0.01 0.13 -0.04 1.99 1.82 3i45A1 GLU 201 HG2 -0.12 0.09 0.10 -0.04 2.34 2.37 3i45A1 GLU 201 HG3 -0.14 0.08 0.07 -0.04 2.34 2.30 3i45A1 GLY 202 H -0.67 0.48 0.39 -0.55 8.43 8.09 3i45A1 GLY 202 HA2 -0.58 0.28 0.98 -0.51 4.01 4.18 3i45A1 GLY 202 HA3 -2.03 -0.04 0.30 -0.51 4.01 1.73 3i45A1 LEU 203 H -0.11 0.73 0.38 -0.55 8.37 8.82 3i45A1 LEU 203 HA 0.17 0.25 1.05 -0.75 4.35 5.07 3i45A1 LEU 203 HB2 -0.04 -0.06 0.08 -0.04 1.64 1.58 3i45A1 LEU 203 HB3 0.08 -0.08 -0.08 -0.04 1.64 1.51 3i45A1 LEU 203 HG -0.03 0.08 -0.36 -0.04 1.64 1.28 3i45A1 LEU 203 HD13 0.18 0.00 -0.21 -0.04 0.93 0.86 3i45A1 LEU 203 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 3i45A1 PHE 204 H 0.30 0.74 0.41 -0.55 8.34 9.24 3i45A1 PHE 204 HA -0.16 0.34 1.10 -0.75 4.62 5.14 3i45A1 PHE 204 HB2 -0.47 0.05 -0.00 -0.04 3.15 2.68 3i45A1 PHE 204 HB3 -0.13 -0.04 0.18 -0.04 3.06 3.03 3i45A1 PHE 204 HD2 -0.57 -0.00 -0.06 -0.04 7.28 6.61 3i45A1 PHE 204 HE2 -0.29 -0.08 -0.23 -0.04 7.38 6.75 3i45A1 PHE 204 HZ -0.19 -0.07 -0.11 -0.04 7.32 6.91 3i45A1 ASN 205 H -0.51 0.76 0.45 -0.55 8.53 8.68 3i45A1 ASN 205 HA -0.45 0.25 1.15 -0.75 4.76 4.96 3i45A1 ASN 205 HB2 -0.17 0.05 -0.05 -0.04 2.88 2.67 3i45A1 ASN 205 HB3 -0.18 0.04 0.08 -0.04 2.79 2.69 3i45A1 ASN 205 HD21 0.10 0.19 -0.09 -0.04 7.03 7.20 3i45A1 ASN 205 HD22 0.16 -0.02 -0.15 -0.04 7.74 7.68 3i45A1 VAL 206 H -0.38 0.47 0.45 -0.55 8.24 8.23 3i45A1 VAL 206 HA -0.20 0.16 0.90 -0.75 4.13 4.23 3i45A1 VAL 206 HB -0.24 -0.06 0.22 -0.04 2.12 2.01 3i45A1 VAL 206 HG13 -0.29 -0.04 0.11 -0.04 0.97 0.71 3i45A1 VAL 206 HG23 -0.50 0.03 -0.16 -0.04 0.95 0.28 3i45A1 LEU 207 H -0.19 0.08 0.11 -0.55 8.37 7.82 3i45A1 LEU 207 HA -0.04 -0.07 0.53 -0.75 4.35 4.02 3i45A1 LEU 207 HB2 -0.08 0.08 -0.05 -0.04 1.64 1.55 3i45A1 LEU 207 HB3 -0.06 -0.06 -0.18 -0.04 1.64 1.30 3i45A1 LEU 207 HG -0.30 -0.01 -0.10 -0.04 1.64 1.19 3i45A1 LEU 207 HD13 -0.36 0.04 -0.11 -0.04 0.93 0.45 3i45A1 LEU 207 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.59 3i45A1 PHE 208 H -0.38 0.07 0.24 -0.55 8.34 7.71 3i45A1 PHE 208 HA -0.14 0.27 0.67 -0.75 4.62 4.66 3i45A1 PHE 208 HB2 -0.87 -0.07 0.12 -0.04 3.15 2.29 3i45A1 PHE 208 HB3 -0.12 0.24 -0.15 -0.04 3.06 2.98 3i45A1 PHE 208 HD2 -0.05 0.17 -0.02 -0.04 7.28 7.33 3i45A1 PHE 208 HE2 0.33 -0.05 0.00 -0.04 7.38 7.62 3i45A1 PHE 208 HZ 0.17 -0.08 0.00 -0.04 7.32 7.37 3i45A1 GLY 209 H -0.60 0.19 0.13 -0.55 8.43 7.60 3i45A1 GLY 209 HA2 0.24 0.14 0.37 -0.51 4.01 4.24 3i45A1 GLY 209 HA3 0.08 -0.06 0.40 -0.51 4.01 3.92 3i45A1 ALA 210 H -0.01 0.10 0.26 -0.55 8.40 8.19 3i45A1 ALA 210 HA 0.01 0.16 0.39 -0.75 4.34 4.16 3i45A1 ALA 210 HB3 -0.11 0.02 0.16 -0.04 1.41 1.44 3i45A1 ASP 211 H -0.01 0.18 -0.09 -0.55 8.40 7.93 3i45A1 ASP 211 HA 0.05 0.08 0.49 -0.75 4.63 4.49 3i45A1 ASP 211 HB2 -0.15 0.11 0.13 -0.04 2.71 2.76 3i45A1 ASP 211 HB3 -0.04 0.02 -0.01 -0.04 2.70 2.63 3i45A1 LEU 212 H 0.03 0.36 -0.53 -0.55 8.37 7.69 3i45A1 LEU 212 HA 0.20 -0.02 0.12 -0.75 4.35 3.89 3i45A1 LEU 212 HB2 0.10 -0.09 -0.28 -0.04 1.64 1.33 3i45A1 LEU 212 HB3 0.12 0.19 -0.05 -0.04 1.64 1.86 3i45A1 LEU 212 HG 0.13 0.03 -0.33 -0.04 1.64 1.43 3i45A1 LEU 212 HD13 0.32 0.02 -0.10 -0.04 0.93 1.13 3i45A1 LEU 212 HD23 0.18 0.04 -0.11 -0.04 0.89 0.95 3i45A1 PRO 213 HA 0.06 0.11 0.39 -0.51 4.44 4.50 3i45A1 PRO 213 HB2 0.05 0.05 -0.06 -0.04 2.28 2.27 3i45A1 PRO 213 HB3 0.05 0.09 0.01 -0.04 2.02 2.13 3i45A1 PRO 213 HG2 0.05 0.08 0.02 -0.04 2.03 2.15 3i45A1 PRO 213 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 3i45A1 PRO 213 HD2 0.07 0.01 -0.26 -0.04 3.68 3.46 3i45A1 PRO 213 HD3 0.10 0.18 0.05 -0.04 3.65 3.93 3i45A1 LYS 214 H 0.10 0.25 -0.40 -0.55 8.42 7.81 3i45A1 LYS 214 HA 0.07 0.07 0.39 -0.75 4.32 4.10 3i45A1 LYS 214 HB2 0.10 0.12 0.13 -0.04 1.87 2.18 3i45A1 LYS 214 HB3 0.09 -0.08 -0.00 -0.04 1.79 1.76 3i45A1 LYS 214 HG2 0.05 -0.00 0.04 -0.04 1.46 1.50 3i45A1 LYS 214 HG3 0.05 0.05 0.05 -0.04 1.46 1.57 3i45A1 LYS 214 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 3i45A1 LYS 214 HD3 0.05 -0.08 0.03 -0.04 1.68 1.64 3i45A1 LYS 214 HE2 0.05 -0.07 0.02 -0.04 2.99 2.96 3i45A1 LYS 214 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 3i45A1 PHE 215 H 0.28 0.44 -0.14 -0.55 8.34 8.37 3i45A1 PHE 215 HA 0.11 -0.01 0.41 -0.75 4.62 4.37 3i45A1 PHE 215 HB2 0.09 -0.08 0.03 -0.04 3.15 3.15 3i45A1 PHE 215 HB3 0.16 0.13 0.10 -0.04 3.06 3.41 3i45A1 PHE 215 HD2 0.21 -0.01 -0.08 -0.04 7.28 7.36 3i45A1 PHE 215 HE2 0.08 0.04 -0.13 -0.04 7.38 7.33 3i45A1 PHE 215 HZ 0.17 0.09 -0.16 -0.04 7.32 7.38 3i45A1 VAL 216 H 0.22 0.59 -0.08 -0.55 8.24 8.42 3i45A1 VAL 216 HA 0.17 0.01 0.34 -0.75 4.13 3.89 3i45A1 VAL 216 HB 0.03 0.04 0.13 -0.04 2.12 2.27 3i45A1 VAL 216 HG13 -0.12 0.02 -0.13 -0.04 0.97 0.70 3i45A1 VAL 216 HG23 -0.11 0.01 -0.03 -0.04 0.95 0.79 3i45A1 ARG 217 H 0.07 0.60 -0.16 -0.55 8.46 8.42 3i45A1 ARG 217 HA 0.04 0.08 0.37 -0.75 4.34 4.07 3i45A1 ARG 217 HB2 0.04 0.05 0.16 -0.04 1.90 2.11 3i45A1 ARG 217 HB3 0.03 -0.05 0.01 -0.04 1.80 1.75 3i45A1 ARG 217 HG2 0.02 -0.00 0.02 -0.04 1.67 1.66 3i45A1 ARG 217 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 3i45A1 ARG 217 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.12 3i45A1 ARG 217 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 3i45A1 GLU 218 H 0.04 0.54 -0.07 -0.55 8.60 8.57 3i45A1 GLU 218 HA -0.00 0.04 0.44 -0.75 4.29 4.01 3i45A1 GLU 218 HB2 0.04 -0.00 0.10 -0.04 2.09 2.18 3i45A1 GLU 218 HB3 0.04 0.04 0.06 -0.04 1.99 2.09 3i45A1 GLU 218 HG2 0.03 -0.20 -0.39 -0.04 2.34 1.73 3i45A1 GLU 218 HG3 -0.01 0.06 -0.17 -0.04 2.34 2.17 3i45A1 GLY 219 H -0.12 0.67 -0.14 -0.55 8.43 8.30 3i45A1 GLY 219 HA2 -0.43 -0.01 0.42 -0.51 4.01 3.48 3i45A1 GLY 219 HA3 -0.86 0.11 0.27 -0.51 4.01 3.01 3i45A1 ARG 220 H 0.07 0.58 -0.19 -0.55 8.46 8.36 3i45A1 ARG 220 HA 0.05 -0.06 0.46 -0.75 4.34 4.04 3i45A1 ARG 220 HB2 0.08 0.16 0.19 -0.04 1.90 2.30 3i45A1 ARG 220 HB3 0.05 -0.01 -0.06 -0.04 1.80 1.73 3i45A1 ARG 220 HG2 0.23 -0.09 0.03 -0.04 1.67 1.80 3i45A1 ARG 220 HG3 0.25 0.09 0.03 -0.04 1.67 2.00 3i45A1 ARG 220 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 3i45A1 ARG 220 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 3i45A1 VAL 221 H -0.02 0.50 -0.09 -0.55 8.24 8.08 3i45A1 VAL 221 HA -0.01 0.02 0.42 -0.75 4.13 3.81 3i45A1 VAL 221 HB -0.02 0.06 0.20 -0.04 2.12 2.32 3i45A1 VAL 221 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 3i45A1 VAL 221 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 3i45A1 ARG 222 H -0.08 0.43 -0.24 -0.55 8.46 8.01 3i45A1 ARG 222 HA -0.04 0.10 0.41 -0.75 4.34 4.05 3i45A1 ARG 222 HB2 -0.11 0.03 0.05 -0.04 1.90 1.83 3i45A1 ARG 222 HB3 -0.07 -0.01 0.06 -0.04 1.80 1.75 3i45A1 ARG 222 HG2 -0.03 -0.00 -0.04 -0.04 1.67 1.56 3i45A1 ARG 222 HG3 -0.04 -0.01 -0.01 -0.04 1.67 1.57 3i45A1 ARG 222 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.07 3i45A1 ARG 222 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.12 3i45A1 GLY 223 H -0.09 0.26 -0.42 -0.55 8.43 7.63 3i45A1 GLY 223 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.72 3i45A1 GLY 223 HA3 -0.05 0.09 0.41 -0.51 4.01 3.95 3i45A1 LEU 224 H -0.32 0.54 0.01 -0.55 8.37 8.04 3i45A1 LEU 224 HA -0.19 0.16 0.31 -0.75 4.35 3.88 3i45A1 LEU 224 HB2 -0.33 -0.01 0.02 -0.04 1.64 1.28 3i45A1 LEU 224 HB3 -0.98 -0.12 0.06 -0.04 1.64 0.55 3i45A1 LEU 224 HG -0.34 0.05 -0.33 -0.04 1.64 0.98 3i45A1 LEU 224 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.76 3i45A1 LEU 224 HD23 -0.30 -0.04 -0.09 -0.04 0.89 0.42 3i45A1 PHE 225 H -0.26 0.03 -0.27 -0.55 8.34 7.28 3i45A1 PHE 225 HA -0.02 0.18 0.33 -0.75 4.62 4.36 3i45A1 PHE 225 HB2 0.10 -0.01 -0.08 -0.04 3.15 3.12 3i45A1 PHE 225 HB3 0.18 0.04 -0.04 -0.04 3.06 3.20 3i45A1 PHE 225 HD2 -0.00 0.08 -0.19 -0.04 7.28 7.13 3i45A1 PHE 225 HE2 -0.15 0.10 -0.05 -0.04 7.38 7.24 3i45A1 PHE 225 HZ -1.03 -0.03 -0.21 -0.04 7.32 6.00 3i45A1 ALA 226 H 0.06 0.05 -0.29 -0.55 8.40 7.67 3i45A1 ALA 226 HA 0.09 -0.05 0.36 -0.75 4.34 3.99 3i45A1 ALA 226 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 3i45A1 GLY 227 H 0.05 0.06 0.20 -0.55 8.43 8.20 3i45A1 GLY 227 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 3i45A1 GLY 227 HA3 -0.00 0.06 0.37 -0.51 4.01 3.92 3i45A1 ARG 228 H 0.03 0.46 -0.35 -0.55 8.46 8.05 3i45A1 ARG 228 HA -0.09 0.28 1.00 -0.75 4.34 4.77 3i45A1 ARG 228 HB2 0.02 -0.04 -0.11 -0.04 1.90 1.73 3i45A1 ARG 228 HB3 -0.09 -0.06 -0.17 -0.04 1.80 1.43 3i45A1 ARG 228 HG2 -0.09 0.07 -0.11 -0.04 1.67 1.50 3i45A1 ARG 228 HG3 -0.04 0.08 -0.33 -0.04 1.67 1.34 3i45A1 ARG 228 HD2 -0.05 0.22 -0.07 -0.04 3.22 3.28 3i45A1 ARG 228 HD3 -0.08 -0.19 -0.34 -0.04 3.22 2.57 3i45A1 GLN 229 H -0.18 0.46 0.31 -0.55 8.47 8.52 3i45A1 GLN 229 HA -0.03 0.12 0.79 -0.75 4.36 4.49 3i45A1 GLN 229 HB2 -0.23 -0.04 0.16 -0.04 2.15 2.00 3i45A1 GLN 229 HB3 0.05 -0.02 0.02 -0.04 2.02 2.02 3i45A1 GLN 229 HG2 -0.06 0.04 -0.03 -0.04 2.40 2.31 3i45A1 GLN 229 HG3 -0.04 -0.01 -0.01 -0.04 2.39 2.29 3i45A1 GLN 229 HE21 0.05 -0.02 -0.02 -0.04 6.97 6.93 3i45A1 GLN 229 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 3i45A1 VAL 230 H -0.14 0.25 0.19 -0.55 8.24 7.99 3i45A1 VAL 230 HA -0.21 0.26 1.06 -0.75 4.13 4.49 3i45A1 VAL 230 HB -1.82 -0.08 0.04 -0.04 2.12 0.22 3i45A1 VAL 230 HG13 -1.54 -0.03 -0.19 -0.04 0.97 -0.83 3i45A1 VAL 230 HG23 -0.52 0.04 -0.24 -0.04 0.95 0.19 3i45A1 VAL 231 H 0.05 0.82 0.42 -0.55 8.24 8.98 3i45A1 VAL 231 HA 0.12 0.30 1.02 -0.75 4.13 4.81 3i45A1 VAL 231 HB 0.24 -0.02 0.19 -0.04 2.12 2.49 3i45A1 VAL 231 HG13 0.19 -0.01 -0.08 -0.04 0.97 1.03 3i45A1 VAL 231 HG23 0.37 0.01 -0.12 -0.04 0.95 1.17 3i45A1 SER 232 H 0.12 0.70 0.35 -0.55 8.46 9.07 3i45A1 SER 232 HA -0.22 0.28 1.13 -0.75 4.49 4.92 3i45A1 SER 232 HB2 -0.02 0.03 -0.36 -0.04 3.95 3.55 3i45A1 SER 232 HB3 0.38 -0.04 -0.05 -0.04 3.93 4.18 3i45A1 MET 233 H -0.21 0.59 0.35 -0.55 8.47 8.65 3i45A1 MET 233 HA 0.12 -0.05 0.63 -0.75 4.52 4.46 3i45A1 MET 233 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 3i45A1 MET 233 HB3 -0.01 0.00 0.23 -0.04 2.03 2.21 3i45A1 MET 233 HG2 0.17 -0.02 -0.10 -0.04 2.63 2.64 3i45A1 MET 233 HG3 0.14 0.00 0.03 -0.04 2.56 2.69 3i45A1 MET 233 HE3 0.18 0.05 -0.06 -0.04 2.10 2.23 3i45A1 LEU 234 H 0.18 0.11 0.31 -0.55 8.37 8.42 3i45A1 LEU 234 HA 0.23 0.02 0.30 -0.75 4.35 4.16 3i45A1 LEU 234 HB2 0.24 0.18 0.12 -0.04 1.64 2.14 3i45A1 LEU 234 HB3 0.39 -0.12 0.15 -0.04 1.64 2.01 3i45A1 LEU 234 HG 0.17 0.04 -0.47 -0.04 1.64 1.34 3i45A1 LEU 234 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.68 3i45A1 LEU 234 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 3i45A1 THR 235 H 0.23 0.25 -0.42 -0.55 8.28 7.79 3i45A1 THR 235 HA 0.30 0.01 0.21 -0.75 4.39 4.16 3i45A1 THR 235 HB 0.29 0.06 -0.07 -0.04 4.32 4.56 3i45A1 THR 235 HG23 0.12 0.01 -0.14 -0.04 1.22 1.18 3i45A1 GLY 236 H 0.21 0.43 -0.27 -0.55 8.43 8.26 3i45A1 GLY 236 HA2 0.14 0.19 0.41 -0.51 4.01 4.24 3i45A1 GLY 236 HA3 0.15 -0.02 0.01 -0.51 4.01 3.64 3i45A1 GLU 237 H 0.26 0.60 -0.26 -0.55 8.60 8.65 3i45A1 GLU 237 HA 0.21 0.07 0.77 -0.75 4.29 4.59 3i45A1 GLU 237 HB2 0.16 0.11 0.21 -0.04 2.09 2.53 3i45A1 GLU 237 HB3 0.09 -0.19 0.14 -0.04 1.99 1.99 3i45A1 GLU 237 HG2 0.22 -0.02 -0.02 -0.04 2.34 2.49 3i45A1 GLU 237 HG3 0.25 0.08 0.05 -0.04 2.34 2.68 3i45A1 PRO 238 HA 0.20 0.13 0.36 -0.51 4.44 4.62 3i45A1 PRO 238 HB2 0.12 0.10 0.07 -0.04 2.28 2.53 3i45A1 PRO 238 HB3 0.31 0.15 0.18 -0.04 2.02 2.62 3i45A1 PRO 238 HG2 0.23 -0.22 0.27 -0.04 2.03 2.27 3i45A1 PRO 238 HG3 0.23 0.19 0.21 -0.04 2.03 2.62 3i45A1 PRO 238 HD2 0.30 -0.13 0.37 -0.04 3.68 4.18 3i45A1 PRO 238 HD3 0.25 0.43 0.40 -0.04 3.65 4.69 3i45A1 GLU 239 H 0.17 -0.04 -0.16 -0.55 8.60 8.02 3i45A1 GLU 239 HA 0.05 0.19 0.46 -0.75 4.29 4.23 3i45A1 GLU 239 HB2 -0.22 -0.06 -0.12 -0.04 2.09 1.65 3i45A1 GLU 239 HB3 -0.26 0.15 0.11 -0.04 1.99 1.95 3i45A1 GLU 239 HG2 -0.74 0.02 -0.02 -0.04 2.34 1.56 3i45A1 GLU 239 HG3 -0.30 -0.04 -0.06 -0.04 2.34 1.91 3i45A1 TYR 240 H -0.06 0.31 -0.30 -0.55 8.29 7.69 3i45A1 TYR 240 HA 0.15 0.12 0.86 -0.75 4.56 4.94 3i45A1 TYR 240 HB2 0.19 0.23 0.08 -0.04 3.06 3.52 3i45A1 TYR 240 HB3 0.20 -0.04 0.08 -0.04 2.98 3.18 3i45A1 TYR 240 HD2 0.22 0.28 -0.03 -0.04 7.15 7.58 3i45A1 TYR 240 HE2 0.23 -0.00 -0.01 -0.04 6.85 7.03 3i45A1 LEU 241 H 0.19 0.38 0.09 -0.55 8.37 8.49 3i45A1 LEU 241 HA 0.09 0.09 0.44 -0.75 4.35 4.22 3i45A1 LEU 241 HB2 0.13 0.28 0.06 -0.04 1.64 2.07 3i45A1 LEU 241 HB3 0.11 -0.07 -0.06 -0.04 1.64 1.59 3i45A1 LEU 241 HG 0.01 -0.05 -0.11 -0.04 1.64 1.44 3i45A1 LEU 241 HD13 -0.04 0.02 -0.00 -0.04 0.93 0.86 3i45A1 LEU 241 HD23 0.04 0.01 -0.28 -0.04 0.89 0.62 3i45A1 ASN 242 H 0.16 0.45 0.02 -0.55 8.53 8.62 3i45A1 ASN 242 HA 0.07 0.03 0.35 -0.75 4.76 4.46 3i45A1 ASN 242 HB2 0.24 0.11 0.14 -0.04 2.88 3.33 3i45A1 ASN 242 HB3 0.14 -0.03 0.05 -0.04 2.79 2.91 3i45A1 ASN 242 HD21 0.15 -0.03 0.05 -0.04 7.03 7.16 3i45A1 ASN 242 HD22 0.18 0.01 0.01 -0.04 7.74 7.90 3i45A1 PRO 243 HA 0.06 0.08 0.35 -0.51 4.44 4.41 3i45A1 PRO 243 HB2 0.07 0.03 -0.06 -0.04 2.28 2.28 3i45A1 PRO 243 HB3 0.05 -0.01 0.09 -0.04 2.02 2.10 3i45A1 PRO 243 HG2 0.11 0.03 0.04 -0.04 2.03 2.17 3i45A1 PRO 243 HG3 0.07 -0.02 0.04 -0.04 2.03 2.08 3i45A1 PRO 243 HD2 0.14 0.20 -0.59 -0.04 3.68 3.38 3i45A1 PRO 243 HD3 0.15 0.11 -0.06 -0.04 3.65 3.81 3i45A1 LEU 244 H 0.05 0.37 -0.54 -0.55 8.37 7.70 3i45A1 LEU 244 HA 0.01 0.03 0.49 -0.75 4.35 4.13 3i45A1 LEU 244 HB2 -0.01 0.30 0.08 -0.04 1.64 1.96 3i45A1 LEU 244 HB3 -0.04 -0.08 -0.28 -0.04 1.64 1.19 3i45A1 LEU 244 HG 0.03 -0.06 -0.07 -0.04 1.64 1.50 3i45A1 LEU 244 HD13 -0.06 -0.00 -0.06 -0.04 0.93 0.77 3i45A1 LEU 244 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3i45A1 LYS 245 H 0.02 0.50 -0.20 -0.55 8.42 8.18 3i45A1 LYS 245 HA -0.00 0.06 0.42 -0.75 4.32 4.04 3i45A1 LYS 245 HB2 -0.00 0.04 -0.01 -0.04 1.87 1.85 3i45A1 LYS 245 HB3 -0.00 -0.01 0.24 -0.04 1.79 1.98 3i45A1 LYS 245 HG2 0.02 0.03 0.09 -0.04 1.46 1.55 3i45A1 LYS 245 HG3 0.02 0.10 -0.12 -0.04 1.46 1.41 3i45A1 LYS 245 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3i45A1 LYS 245 HD3 0.01 -0.02 0.03 -0.04 1.68 1.67 3i45A1 LYS 245 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 3i45A1 LYS 245 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 3i45A1 ASP 246 H -0.01 0.09 0.24 -0.55 8.40 8.17 3i45A1 ASP 246 HA -0.04 0.07 0.36 -0.75 4.63 4.26 3i45A1 ASP 246 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.75 3i45A1 ASP 246 HB3 -0.02 0.05 0.20 -0.04 2.70 2.89 3i45A1 GLU 247 H -0.03 0.55 -0.40 -0.55 8.60 8.18 3i45A1 GLU 247 HA -0.04 0.14 0.74 -0.75 4.29 4.38 3i45A1 GLU 247 HB2 -0.02 0.19 0.07 -0.04 2.09 2.29 3i45A1 GLU 247 HB3 -0.03 -0.09 0.09 -0.04 1.99 1.91 3i45A1 GLU 247 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 3i45A1 GLU 247 HG3 -0.01 -0.06 -0.07 -0.04 2.34 2.16 3i45A1 ALA 248 H -0.07 0.33 -0.43 -0.55 8.40 7.68 3i45A1 ALA 248 HA -0.17 -0.00 0.33 -0.75 4.34 3.74 3i45A1 ALA 248 HB3 -0.10 0.00 -0.03 -0.04 1.41 1.24 3i45A1 PRO 249 HA -0.44 0.11 0.38 -0.51 4.44 3.97 3i45A1 PRO 249 HB2 -2.63 0.00 -0.14 -0.04 2.28 -0.53 3i45A1 PRO 249 HB3 -1.68 0.03 0.03 -0.04 2.02 0.36 3i45A1 PRO 249 HG2 -0.89 -0.03 -0.02 -0.04 2.03 1.04 3i45A1 PRO 249 HG3 -1.67 -0.01 -0.02 -0.04 2.03 0.28 3i45A1 PRO 249 HD2 -0.35 0.05 0.15 -0.04 3.68 3.48 3i45A1 PRO 249 HD3 -0.50 0.14 0.13 -0.04 3.65 3.38 3i45A1 GLU 250 H -0.18 0.20 0.10 -0.55 8.60 8.17 3i45A1 GLU 250 HA -0.07 0.14 0.64 -0.75 4.29 4.25 3i45A1 GLU 250 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 3i45A1 GLU 250 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 3i45A1 GLU 250 HG2 -0.04 -0.13 -0.18 -0.04 2.34 1.95 3i45A1 GLU 250 HG3 -0.08 0.16 -0.24 -0.04 2.34 2.14 3i45A1 GLY 251 H 0.07 0.72 0.20 -0.55 8.43 8.87 3i45A1 GLY 251 HA2 0.13 0.03 0.35 -0.51 4.01 4.01 3i45A1 GLY 251 HA3 0.16 0.11 0.44 -0.51 4.01 4.21 3i45A1 TRP 252 H 0.33 0.02 -0.35 -0.55 7.97 7.42 3i45A1 TRP 252 HA 0.04 0.23 0.67 -0.75 4.62 4.82 3i45A1 TRP 252 HB2 0.02 -0.09 -0.07 -0.04 3.23 3.05 3i45A1 TRP 252 HB3 0.03 0.02 -0.15 -0.04 3.23 3.09 3i45A1 TRP 252 HD1 -0.06 0.11 -0.36 -0.04 7.22 6.87 3i45A1 TRP 252 HE1 -0.44 0.05 -0.10 -0.04 10.20 9.68 3i45A1 TRP 252 HE3 0.01 -0.04 -0.17 -0.04 7.59 7.34 3i45A1 TRP 252 HZ2 -1.97 0.02 -0.10 -0.04 7.44 5.35 3i45A1 TRP 252 HZ3 0.08 -0.06 -0.12 -0.04 7.13 6.98 3i45A1 TRP 252 HH2 -0.12 -0.06 -0.13 -0.04 7.19 6.84 3i45A1 ILE 253 H 0.18 0.68 0.44 -0.55 8.25 9.01 3i45A1 ILE 253 HA 0.20 0.27 0.93 -0.75 4.18 4.82 3i45A1 ILE 253 HB 0.18 -0.06 0.27 -0.04 1.89 2.24 3i45A1 ILE 253 HG12 0.15 0.00 -0.04 -0.04 1.49 1.56 3i45A1 ILE 253 HG13 0.16 0.06 -0.00 -0.04 1.21 1.39 3i45A1 ILE 253 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.97 3i45A1 ILE 253 HD13 0.17 -0.00 -0.07 -0.04 0.88 0.94 3i45A1 VAL 254 H 0.20 0.72 0.37 -0.55 8.24 8.98 3i45A1 VAL 254 HA 0.19 0.20 1.09 -0.75 4.13 4.86 3i45A1 VAL 254 HB 0.22 -0.13 0.07 -0.04 2.12 2.24 3i45A1 VAL 254 HG13 0.32 0.03 -0.44 -0.04 0.97 0.84 3i45A1 VAL 254 HG23 0.19 0.02 -0.38 -0.04 0.95 0.74 3i45A1 THR 255 H 0.18 0.12 0.32 -0.55 8.28 8.35 3i45A1 THR 255 HA 0.21 0.53 1.01 -0.75 4.39 5.39 3i45A1 THR 255 HB 0.18 0.03 0.13 -0.04 4.32 4.62 3i45A1 THR 255 HG23 0.13 0.03 -0.01 -0.04 1.22 1.33 3i45A1 GLY 256 H 0.29 0.64 0.25 -0.55 8.43 9.07 3i45A1 GLY 256 HA2 0.23 -0.01 0.14 -0.51 4.01 3.86 3i45A1 GLY 256 HA3 0.17 -0.02 -0.02 -0.51 4.01 3.64 3i45A1 TYR 257 H 0.07 0.60 -0.13 -0.55 8.29 8.28 3i45A1 TYR 257 HA -0.72 0.20 0.81 -0.75 4.56 4.10 3i45A1 TYR 257 HB2 -0.01 0.03 -0.18 -0.04 3.06 2.86 3i45A1 TYR 257 HB3 -0.03 -0.08 0.23 -0.04 2.98 3.05 3i45A1 TYR 257 HD2 -0.92 -0.04 -0.06 -0.04 7.15 6.09 3i45A1 TYR 257 HE2 -0.28 0.07 -0.26 -0.04 6.85 6.34 3i45A1 PRO 258 HA -1.37 0.14 0.50 -0.51 4.44 3.21 3i45A1 PRO 258 HB2 -1.35 0.04 0.12 -0.04 2.28 1.06 3i45A1 PRO 258 HB3 -0.92 0.05 -0.01 -0.04 2.02 1.10 3i45A1 PRO 258 HG2 -2.23 0.04 -0.09 -0.04 2.03 -0.30 3i45A1 PRO 258 HG3 -2.18 0.07 -0.15 -0.04 2.03 -0.27 3i45A1 PRO 258 HD2 -1.94 0.13 0.01 -0.04 3.68 1.84 3i45A1 PRO 258 HD3 -0.60 0.12 -0.22 -0.04 3.65 2.90 3i45A1 TRP 259 H -1.11 0.51 -0.12 -0.55 7.97 6.70 3i45A1 TRP 259 HA -0.99 0.04 0.16 -0.75 4.62 3.07 3i45A1 TRP 259 HB2 -0.45 0.05 -0.00 -0.04 3.23 2.78 3i45A1 TRP 259 HB3 -2.02 -0.06 -0.02 -0.04 3.23 1.09 3i45A1 TRP 259 HD1 -0.54 0.09 0.17 -0.04 7.22 6.89 3i45A1 TRP 259 HE1 -0.15 -0.02 0.08 -0.04 10.20 10.08 3i45A1 TRP 259 HE3 -0.17 -0.01 -0.29 -0.04 7.59 7.08 3i45A1 TRP 259 HZ2 -0.13 0.01 0.02 -0.04 7.44 7.29 3i45A1 TRP 259 HZ3 -0.08 0.04 -0.04 -0.04 7.13 7.02 3i45A1 TRP 259 HH2 -0.07 0.03 0.01 -0.04 7.19 7.11 3i45A1 TYR 260 H -2.63 0.05 -0.26 -0.55 8.29 4.90 3i45A1 TYR 260 HA -1.00 0.11 0.41 -0.75 4.56 3.32 3i45A1 TYR 260 HB2 -0.68 0.06 0.01 -0.04 3.06 2.40 3i45A1 TYR 260 HB3 -1.80 0.01 0.07 -0.04 2.98 1.23 3i45A1 TYR 260 HD2 -1.14 0.05 -0.09 -0.04 7.15 5.93 3i45A1 TYR 260 HE2 -0.29 0.09 0.06 -0.04 6.85 6.66 3i45A1 ASP 261 H -0.86 0.41 -0.32 -0.55 8.40 7.08 3i45A1 ASP 261 HA -0.01 0.24 0.85 -0.75 4.63 4.96 3i45A1 ASP 261 HB2 0.03 -0.01 0.03 -0.04 2.71 2.73 3i45A1 ASP 261 HB3 0.38 -0.03 0.11 -0.04 2.70 3.11 3i45A1 ILE 262 H -0.30 0.24 -0.16 -0.55 8.25 7.48 3i45A1 ILE 262 HA 0.18 0.04 0.70 -0.75 4.18 4.34 3i45A1 ILE 262 HB -0.31 0.10 0.10 -0.04 1.89 1.74 3i45A1 ILE 262 HG12 -0.27 -0.01 -0.08 -0.04 1.49 1.09 3i45A1 ILE 262 HG13 -0.78 0.16 -0.16 -0.04 1.21 0.39 3i45A1 ILE 262 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 3i45A1 ILE 262 HD13 -1.12 -0.03 -0.16 -0.04 0.88 -0.48 3i45A1 ASP 263 H 0.14 0.10 0.17 -0.55 8.40 8.26 3i45A1 ASP 263 HA 0.08 0.28 0.62 -0.75 4.63 4.85 3i45A1 ASP 263 HB2 0.07 -0.02 0.06 -0.04 2.71 2.78 3i45A1 ASP 263 HB3 0.06 -0.01 0.07 -0.04 2.70 2.77 3i45A1 THR 264 H 0.12 -0.01 -0.05 -0.55 8.28 7.78 3i45A1 THR 264 HA 0.08 0.12 0.42 -0.75 4.39 4.25 3i45A1 THR 264 HB 0.08 0.02 0.05 -0.04 4.32 4.44 3i45A1 THR 264 HG23 0.07 0.02 0.05 -0.04 1.22 1.32 3i45A1 ALA 265 H 0.06 0.15 0.19 -0.55 8.40 8.26 3i45A1 ALA 265 HA 0.07 0.11 0.33 -0.75 4.34 4.09 3i45A1 ALA 265 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 3i45A1 PRO 266 HA 0.08 0.08 0.39 -0.51 4.44 4.48 3i45A1 PRO 266 HB2 0.09 0.19 -0.00 -0.04 2.28 2.52 3i45A1 PRO 266 HB3 0.08 0.05 0.06 -0.04 2.02 2.17 3i45A1 PRO 266 HG2 0.05 0.06 0.01 -0.04 2.03 2.11 3i45A1 PRO 266 HG3 0.06 0.07 0.03 -0.04 2.03 2.14 3i45A1 PRO 266 HD2 0.08 0.04 -0.02 -0.04 3.68 3.74 3i45A1 PRO 266 HD3 0.06 0.07 0.14 -0.04 3.65 3.88 3i45A1 HIS 267 H 0.19 0.13 -0.32 -0.55 8.41 7.87 3i45A1 HIS 267 HA 0.14 0.00 0.53 -0.75 4.63 4.55 3i45A1 HIS 267 HB2 0.10 0.11 0.08 -0.04 3.26 3.51 3i45A1 HIS 267 HB3 0.09 0.06 -0.00 -0.04 3.20 3.31 3i45A1 HIS 267 HD2 0.15 -0.03 -0.14 -0.04 6.97 6.90 3i45A1 HIS 267 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 3i45A1 ARG 268 H 0.15 0.60 -0.08 -0.55 8.46 8.58 3i45A1 ARG 268 HA 0.07 0.02 0.46 -0.75 4.34 4.14 3i45A1 ARG 268 HB2 0.07 0.05 0.04 -0.04 1.90 2.03 3i45A1 ARG 268 HB3 0.06 -0.05 -0.01 -0.04 1.80 1.75 3i45A1 ARG 268 HG2 0.14 0.03 -0.13 -0.04 1.67 1.67 3i45A1 ARG 268 HG3 0.08 0.04 -0.11 -0.04 1.67 1.64 3i45A1 ARG 268 HD2 0.12 -0.08 0.02 -0.04 3.22 3.24 3i45A1 ARG 268 HD3 0.09 0.12 0.01 -0.04 3.22 3.40 3i45A1 ALA 269 H 0.06 0.60 -0.23 -0.55 8.40 8.28 3i45A1 ALA 269 HA 0.02 0.02 0.42 -0.75 4.34 4.05 3i45A1 ALA 269 HB3 0.06 0.03 0.07 -0.04 1.41 1.52 3i45A1 PHE 270 H 0.09 0.43 -0.17 -0.55 8.34 8.13 3i45A1 PHE 270 HA -0.18 0.03 0.50 -0.75 4.62 4.21 3i45A1 PHE 270 HB2 -0.27 -0.01 0.13 -0.04 3.15 2.97 3i45A1 PHE 270 HB3 -0.33 0.19 0.25 -0.04 3.06 3.13 3i45A1 PHE 270 HD2 -0.74 0.06 -0.02 -0.04 7.28 6.54 3i45A1 PHE 270 HE2 -0.22 -0.02 -0.07 -0.04 7.38 7.03 3i45A1 PHE 270 HZ -0.20 -0.14 -0.40 -0.04 7.32 6.54 3i45A1 VAL 271 H -0.16 0.63 -0.01 -0.55 8.24 8.15 3i45A1 VAL 271 HA -0.53 -0.06 0.41 -0.75 4.13 3.20 3i45A1 VAL 271 HB -0.02 0.12 0.18 -0.04 2.12 2.36 3i45A1 VAL 271 HG13 0.04 -0.01 -0.08 -0.04 0.97 0.88 3i45A1 VAL 271 HG23 -0.05 0.05 0.03 -0.04 0.95 0.94 3i45A1 GLU 272 H -0.07 0.68 -0.14 -0.55 8.60 8.53 3i45A1 GLU 272 HA -0.04 0.01 0.46 -0.75 4.29 3.96 3i45A1 GLU 272 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 3i45A1 GLU 272 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 3i45A1 GLU 272 HG2 0.01 0.13 0.06 -0.04 2.34 2.51 3i45A1 GLU 272 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.28 3i45A1 ALA 273 H -0.09 0.60 -0.10 -0.55 8.40 8.26 3i45A1 ALA 273 HA -0.07 0.03 0.50 -0.75 4.34 4.06 3i45A1 ALA 273 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3i45A1 TYR 274 H -0.20 0.66 -0.12 -0.55 8.29 8.09 3i45A1 TYR 274 HA -0.05 0.01 0.46 -0.75 4.56 4.23 3i45A1 TYR 274 HB2 -0.77 0.02 0.09 -0.04 3.06 2.36 3i45A1 TYR 274 HB3 -0.49 0.14 0.17 -0.04 2.98 2.76 3i45A1 TYR 274 HD2 -0.10 0.15 -0.21 -0.04 7.15 6.94 3i45A1 TYR 274 HE2 -0.12 0.04 -0.35 -0.04 6.85 6.38 3i45A1 ARG 275 H -0.02 0.63 -0.02 -0.55 8.46 8.50 3i45A1 ARG 275 HA 0.03 0.07 0.50 -0.75 4.34 4.18 3i45A1 ARG 275 HB2 -0.03 0.08 0.16 -0.04 1.90 2.07 3i45A1 ARG 275 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 3i45A1 ARG 275 HG2 -0.01 -0.04 -0.13 -0.04 1.67 1.44 3i45A1 ARG 275 HG3 -0.05 0.07 0.12 -0.04 1.67 1.77 3i45A1 ARG 275 HD2 0.01 0.00 -0.15 -0.04 3.22 3.04 3i45A1 ARG 275 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 3i45A1 ALA 276 H -0.09 0.57 -0.21 -0.55 8.40 8.13 3i45A1 ALA 276 HA -0.09 0.01 0.41 -0.75 4.34 3.91 3i45A1 ALA 276 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 3i45A1 ARG 277 H -0.27 0.36 -0.30 -0.55 8.46 7.69 3i45A1 ARG 277 HA -0.45 0.07 0.48 -0.75 4.34 3.67 3i45A1 ARG 277 HB2 -0.44 -0.00 0.10 -0.04 1.90 1.52 3i45A1 ARG 277 HB3 -0.73 0.05 0.19 -0.04 1.80 1.27 3i45A1 ARG 277 HG2 -0.91 -0.07 -0.01 -0.04 1.67 0.64 3i45A1 ARG 277 HG3 -2.62 -0.02 -0.20 -0.04 1.67 -1.20 3i45A1 ARG 277 HD2 -0.68 0.04 0.11 -0.04 3.22 2.66 3i45A1 ARG 277 HD3 -0.45 -0.01 0.02 -0.04 3.22 2.74 3i45A1 TRP 278 H -0.28 0.48 0.01 -0.55 7.97 7.64 3i45A1 TRP 278 HA -0.20 0.18 0.77 -0.75 4.62 4.62 3i45A1 TRP 278 HB2 -0.63 0.07 0.01 -0.04 3.23 2.64 3i45A1 TRP 278 HB3 -0.29 -0.08 0.03 -0.04 3.23 2.85 3i45A1 TRP 278 HD1 -1.54 0.03 0.01 -0.04 7.22 5.68 3i45A1 TRP 278 HE1 -0.27 0.13 0.02 -0.04 10.20 10.04 3i45A1 TRP 278 HE3 -0.17 0.03 0.01 -0.04 7.59 7.43 3i45A1 TRP 278 HZ2 -0.19 -0.04 -0.02 -0.04 7.44 7.16 3i45A1 TRP 278 HZ3 -0.14 -0.02 -0.02 -0.04 7.13 6.92 3i45A1 TRP 278 HH2 -0.17 -0.03 -0.04 -0.04 7.19 6.91 3i45A1 LYS 279 H -0.06 0.50 -0.02 -0.55 8.42 8.29 3i45A1 LYS 279 HA -0.01 0.12 0.34 -0.75 4.32 4.02 3i45A1 LYS 279 HB2 0.02 0.09 0.13 -0.04 1.87 2.06 3i45A1 LYS 279 HB3 0.00 -0.08 0.18 -0.04 1.79 1.85 3i45A1 LYS 279 HG2 -0.05 0.03 -0.37 -0.04 1.46 1.02 3i45A1 LYS 279 HG3 -0.03 -0.07 -0.06 -0.04 1.46 1.26 3i45A1 LYS 279 HD2 -0.03 -0.10 0.01 -0.04 1.69 1.53 3i45A1 LYS 279 HD3 -0.05 0.22 0.06 -0.04 1.68 1.86 3i45A1 LYS 279 HE2 -0.10 0.10 -0.04 -0.04 2.99 2.91 3i45A1 LYS 279 HE3 -0.06 -0.11 -0.01 -0.04 2.99 2.77 3i45A1 GLU 280 H 0.06 0.22 -0.11 -0.55 8.60 8.22 3i45A1 GLU 280 HA 0.06 0.11 0.70 -0.75 4.29 4.40 3i45A1 GLU 280 HB2 0.16 -0.07 -0.19 -0.04 2.09 1.95 3i45A1 GLU 280 HB3 0.16 0.04 -0.04 -0.04 1.99 2.11 3i45A1 GLU 280 HG2 0.08 -0.01 -0.02 -0.04 2.34 2.35 3i45A1 GLU 280 HG3 0.08 0.28 -0.42 -0.04 2.34 2.25 3i45A1 ASP 281 H -0.04 0.10 0.09 -0.55 8.40 8.01 3i45A1 ASP 281 HA -0.36 0.15 0.66 -0.75 4.63 4.32 3i45A1 ASP 281 HB2 -0.34 -0.05 0.08 -0.04 2.71 2.35 3i45A1 ASP 281 HB3 -1.11 0.08 0.04 -0.04 2.70 1.67 3i45A1 PRO 282 HA -0.92 0.05 0.54 -0.51 4.44 3.60 3i45A1 PRO 282 HB2 -0.49 -0.01 -0.03 -0.04 2.28 1.71 3i45A1 PRO 282 HB3 -1.26 0.07 0.06 -0.04 2.02 0.85 3i45A1 PRO 282 HG2 -1.36 -0.05 0.01 -0.04 2.03 0.60 3i45A1 PRO 282 HG3 -0.65 0.06 0.05 -0.04 2.03 1.45 3i45A1 PRO 282 HD2 -1.67 0.07 0.21 -0.04 3.68 2.26 3i45A1 PRO 282 HD3 -0.62 0.26 0.21 -0.04 3.65 3.46 3i45A1 PHE 283 H -0.16 0.05 0.19 -0.55 8.34 7.88 3i45A1 PHE 283 HA -0.13 0.24 0.72 -0.75 4.62 4.70 3i45A1 PHE 283 HB2 -0.19 -0.06 0.14 -0.04 3.15 3.00 3i45A1 PHE 283 HB3 -0.11 -0.20 0.24 -0.04 3.06 2.94 3i45A1 PHE 283 HD2 -0.10 -0.17 -0.09 -0.04 7.28 6.87 3i45A1 PHE 283 HE2 -0.03 0.09 -0.11 -0.04 7.38 7.29 3i45A1 PHE 283 HZ -0.01 0.04 -0.04 -0.04 7.32 7.27 3i45A1 VAL 284 H 0.21 0.12 0.21 -0.55 8.24 8.22 3i45A1 VAL 284 HA -0.44 0.16 0.45 -0.75 4.13 3.54 3i45A1 VAL 284 HB 0.11 0.00 0.17 -0.04 2.12 2.37 3i45A1 VAL 284 HG13 0.21 -0.01 -0.03 -0.04 0.97 1.10 3i45A1 VAL 284 HG23 -0.32 0.03 0.03 -0.04 0.95 0.65 3i45A1 GLY 285 H -0.21 0.07 -0.13 -0.55 8.43 7.62 3i45A1 GLY 285 HA2 -0.78 0.05 0.35 -0.51 4.01 3.13 3i45A1 GLY 285 HA3 -1.04 0.17 0.27 -0.51 4.01 2.90 3i45A1 SER 286 H -0.09 0.10 -0.45 -0.55 8.46 7.47 3i45A1 SER 286 HA 0.06 0.17 0.38 -0.75 4.49 4.35 3i45A1 SER 286 HB2 -0.14 0.13 0.11 -0.04 3.95 4.01 3i45A1 SER 286 HB3 -0.27 0.09 0.03 -0.04 3.93 3.73 3i45A1 LEU 287 H -0.01 0.29 -0.12 -0.55 8.37 7.98 3i45A1 LEU 287 HA -0.25 0.08 0.48 -0.75 4.35 3.90 3i45A1 LEU 287 HB2 -0.12 0.01 0.07 -0.04 1.64 1.56 3i45A1 LEU 287 HB3 -0.24 0.07 0.14 -0.04 1.64 1.57 3i45A1 LEU 287 HG -0.03 0.00 -0.17 -0.04 1.64 1.40 3i45A1 LEU 287 HD13 -0.37 -0.01 0.02 -0.04 0.93 0.53 3i45A1 LEU 287 HD23 0.06 0.00 -0.06 -0.04 0.89 0.86 3i45A1 VAL 288 H 0.06 0.49 -0.12 -0.55 8.24 8.12 3i45A1 VAL 288 HA 0.18 0.06 0.39 -0.75 4.13 4.00 3i45A1 VAL 288 HB 0.35 0.03 0.14 -0.04 2.12 2.60 3i45A1 VAL 288 HG13 0.41 -0.01 -0.19 -0.04 0.97 1.13 3i45A1 VAL 288 HG23 0.22 0.04 -0.05 -0.04 0.95 1.12 3i45A1 GLY 289 H 0.25 0.64 -0.06 -0.55 8.43 8.71 3i45A1 GLY 289 HA2 0.09 -0.05 0.36 -0.51 4.01 3.91 3i45A1 GLY 289 HA3 0.00 0.18 0.36 -0.51 4.01 4.05 3i45A1 TYR 290 H 0.29 0.52 -0.20 -0.55 8.29 8.36 3i45A1 TYR 290 HA 0.18 0.09 0.29 -0.75 4.56 4.37 3i45A1 TYR 290 HB2 0.28 0.06 0.14 -0.04 3.06 3.51 3i45A1 TYR 290 HB3 -0.08 0.02 0.16 -0.04 2.98 3.04 3i45A1 TYR 290 HD2 0.12 0.05 -0.03 -0.04 7.15 7.25 3i45A1 TYR 290 HE2 0.14 0.02 -0.10 -0.04 6.85 6.87 3i45A1 ASN 291 H 0.20 0.62 -0.13 -0.55 8.53 8.67 3i45A1 ASN 291 HA 0.17 0.05 0.37 -0.75 4.76 4.60 3i45A1 ASN 291 HB2 0.17 0.09 0.12 -0.04 2.88 3.22 3i45A1 ASN 291 HB3 0.26 -0.03 -0.07 -0.04 2.79 2.91 3i45A1 ASN 291 HD21 0.08 -0.08 -0.05 -0.04 7.03 6.93 3i45A1 ASN 291 HD22 0.12 -0.00 -0.08 -0.04 7.74 7.74 3i45A1 THR 292 H 0.15 0.57 -0.17 -0.55 8.28 8.28 3i45A1 THR 292 HA 0.05 0.03 0.40 -0.75 4.39 4.12 3i45A1 THR 292 HB 0.12 0.07 0.14 -0.04 4.32 4.61 3i45A1 THR 292 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 3i45A1 LEU 293 H 0.06 0.54 -0.11 -0.55 8.37 8.31 3i45A1 LEU 293 HA -0.02 0.01 0.37 -0.75 4.35 3.96 3i45A1 LEU 293 HB2 0.09 0.14 0.17 -0.04 1.64 2.00 3i45A1 LEU 293 HB3 0.03 0.02 -0.05 -0.04 1.64 1.60 3i45A1 LEU 293 HG 0.12 0.04 -0.02 -0.04 1.64 1.74 3i45A1 LEU 293 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 3i45A1 LEU 293 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.54 3i45A1 THR 294 H -0.07 0.51 -0.17 -0.55 8.28 8.00 3i45A1 THR 294 HA -0.05 0.03 0.43 -0.75 4.39 4.05 3i45A1 THR 294 HB 0.05 0.04 0.16 -0.04 4.32 4.52 3i45A1 THR 294 HG23 0.12 0.04 -0.07 -0.04 1.22 1.26 3i45A1 ALA 295 H -0.13 0.67 -0.14 -0.55 8.40 8.24 3i45A1 ALA 295 HA -0.45 0.03 0.31 -0.75 4.34 3.48 3i45A1 ALA 295 HB3 -0.67 0.02 0.02 -0.04 1.41 0.75 3i45A1 MET 296 H -0.11 0.45 -0.26 -0.55 8.47 8.01 3i45A1 MET 296 HA -0.19 0.00 0.37 -0.75 4.52 3.95 3i45A1 MET 296 HB2 0.01 0.00 0.07 -0.04 2.15 2.18 3i45A1 MET 296 HB3 0.09 0.00 -0.06 -0.04 2.03 2.01 3i45A1 MET 296 HG2 -0.15 0.00 -0.06 -0.04 2.63 2.38 3i45A1 MET 296 HG3 -0.09 0.27 0.03 -0.04 2.56 2.73 3i45A1 MET 296 HE3 0.03 -0.01 -0.17 -0.04 2.10 1.91 3i45A1 ALA 297 H 0.01 0.65 -0.12 -0.55 8.40 8.40 3i45A1 ALA 297 HA 0.17 -0.00 0.41 -0.75 4.34 4.16 3i45A1 ALA 297 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 3i45A1 VAL 298 H -0.01 0.54 -0.20 -0.55 8.24 8.03 3i45A1 VAL 298 HA 0.03 -0.00 0.43 -0.75 4.13 3.84 3i45A1 VAL 298 HB 0.00 0.11 0.13 -0.04 2.12 2.33 3i45A1 VAL 298 HG13 0.07 0.03 -0.04 -0.04 0.97 0.98 3i45A1 VAL 298 HG23 0.09 0.00 0.06 -0.04 0.95 1.06 3i45A1 ALA 299 H -0.12 0.45 -0.18 -0.55 8.40 8.01 3i45A1 ALA 299 HA -0.15 0.06 0.36 -0.75 4.34 3.85 3i45A1 ALA 299 HB3 -0.37 0.03 0.06 -0.04 1.41 1.09 3i45A1 PHE 300 H -0.03 0.51 -0.10 -0.55 8.34 8.16 3i45A1 PHE 300 HA -0.06 0.11 0.47 -0.75 4.62 4.38 3i45A1 PHE 300 HB2 -0.05 0.07 0.11 -0.04 3.15 3.23 3i45A1 PHE 300 HB3 -0.06 -0.05 -0.08 -0.04 3.06 2.83 3i45A1 PHE 300 HD2 -0.07 0.10 -0.13 -0.04 7.28 7.14 3i45A1 PHE 300 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.20 3i45A1 PHE 300 HZ 0.04 -0.02 -0.21 -0.04 7.32 7.09 3i45A1 GLU 301 H 0.09 0.55 -0.14 -0.55 8.60 8.56 3i45A1 GLU 301 HA 0.05 -0.07 0.41 -0.75 4.29 3.92 3i45A1 GLU 301 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 3i45A1 GLU 301 HB3 0.03 0.09 0.15 -0.04 1.99 2.22 3i45A1 GLU 301 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 3i45A1 GLU 301 HG3 0.02 0.03 -0.08 -0.04 2.34 2.28 3i45A1 LYS 302 H 0.00 0.70 -0.02 -0.55 8.42 8.55 3i45A1 LYS 302 HA 0.00 0.01 0.50 -0.75 4.32 4.09 3i45A1 LYS 302 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 3i45A1 LYS 302 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.75 3i45A1 LYS 302 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 3i45A1 LYS 302 HG3 0.02 0.06 0.08 -0.04 1.46 1.58 3i45A1 LYS 302 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 3i45A1 LYS 302 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3i45A1 LYS 302 HE2 0.03 -0.05 0.02 -0.04 2.99 2.94 3i45A1 LYS 302 HE3 0.04 -0.05 0.02 -0.04 2.99 2.97 3i45A1 ALA 303 H -0.03 0.50 -0.20 -0.55 8.40 8.11 3i45A1 ALA 303 HA -0.03 0.03 0.45 -0.75 4.34 4.03 3i45A1 ALA 303 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.36 3i45A1 GLY 304 H 0.02 0.39 -0.26 -0.55 8.43 8.04 3i45A1 GLY 304 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3i45A1 GLY 304 HA3 0.01 0.06 0.55 -0.51 4.01 4.12 3i45A1 GLY 305 H 0.04 0.32 -0.13 -0.55 8.43 8.12 3i45A1 GLY 305 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 3i45A1 GLY 305 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 3i45A1 THR 306 H 0.01 0.13 0.16 -0.55 8.28 8.03 3i45A1 THR 306 HA 0.31 0.22 0.72 -0.75 4.39 4.88 3i45A1 THR 306 HB -0.09 0.03 0.17 -0.04 4.32 4.39 3i45A1 THR 306 HG23 -0.56 0.01 -0.03 -0.04 1.22 0.60 3i45A1 GLU 307 H 0.04 0.02 -0.05 -0.55 8.60 8.07 3i45A1 GLU 307 HA 0.06 0.08 0.45 -0.75 4.29 4.13 3i45A1 GLU 307 HB2 0.03 0.05 0.13 -0.04 2.09 2.26 3i45A1 GLU 307 HB3 0.02 -0.02 0.07 -0.04 1.99 2.03 3i45A1 GLU 307 HG2 0.04 0.05 0.11 -0.04 2.34 2.50 3i45A1 GLU 307 HG3 0.03 0.07 0.04 -0.04 2.34 2.44 3i45A1 SER 308 H 0.06 0.16 0.27 -0.55 8.46 8.42 3i45A1 SER 308 HA 0.05 0.14 0.30 -0.75 4.49 4.22 3i45A1 SER 308 HB2 0.08 -0.01 0.25 -0.04 3.95 4.22 3i45A1 SER 308 HB3 0.12 0.00 0.11 -0.04 3.93 4.13 3i45A1 GLU 309 H 0.07 0.09 -0.02 -0.55 8.60 8.18 3i45A1 GLU 309 HA 0.08 0.12 0.37 -0.75 4.29 4.11 3i45A1 GLU 309 HB2 0.04 -0.04 0.07 -0.04 2.09 2.12 3i45A1 GLU 309 HB3 0.04 0.05 0.01 -0.04 1.99 2.04 3i45A1 GLU 309 HG2 0.09 -0.03 0.08 -0.04 2.34 2.44 3i45A1 GLU 309 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 3i45A1 THR 310 H 0.01 0.08 -0.20 -0.55 8.28 7.63 3i45A1 THR 310 HA -0.02 0.07 0.46 -0.75 4.39 4.15 3i45A1 THR 310 HB -0.01 0.08 0.00 -0.04 4.32 4.36 3i45A1 THR 310 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 3i45A1 LEU 311 H -0.04 0.41 -0.25 -0.55 8.37 7.94 3i45A1 LEU 311 HA -0.17 0.06 0.36 -0.75 4.35 3.84 3i45A1 LEU 311 HB2 -0.11 0.17 -0.06 -0.04 1.64 1.59 3i45A1 LEU 311 HB3 -0.11 0.08 0.10 -0.04 1.64 1.67 3i45A1 LEU 311 HG -0.41 -0.07 -0.14 -0.04 1.64 0.97 3i45A1 LEU 311 HD13 -0.68 0.02 -0.14 -0.04 0.93 0.09 3i45A1 LEU 311 HD23 -0.38 -0.01 -0.03 -0.04 0.89 0.43 3i45A1 VAL 312 H -0.04 0.57 -0.10 -0.55 8.24 8.11 3i45A1 VAL 312 HA -0.13 -0.00 0.41 -0.75 4.13 3.66 3i45A1 VAL 312 HB -0.02 0.06 0.13 -0.04 2.12 2.24 3i45A1 VAL 312 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 3i45A1 VAL 312 HG23 0.08 -0.02 -0.04 -0.04 0.95 0.93 3i45A1 GLU 313 H -0.05 0.39 -0.23 -0.55 8.60 8.16 3i45A1 GLU 313 HA -0.02 0.03 0.49 -0.75 4.29 4.03 3i45A1 GLU 313 HB2 -0.03 0.08 0.17 -0.04 2.09 2.27 3i45A1 GLU 313 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 3i45A1 GLU 313 HG2 -0.02 0.19 0.08 -0.04 2.34 2.55 3i45A1 GLU 313 HG3 -0.01 -0.08 -0.00 -0.04 2.34 2.20 3i45A1 THR 314 H -0.10 0.52 -0.19 -0.55 8.28 7.96 3i45A1 THR 314 HA -0.06 0.01 0.32 -0.75 4.39 3.91 3i45A1 THR 314 HB -0.16 0.13 0.16 -0.04 4.32 4.41 3i45A1 THR 314 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 3i45A1 LEU 315 H -0.26 0.34 -0.35 -0.55 8.37 7.54 3i45A1 LEU 315 HA -0.26 -0.00 0.33 -0.75 4.35 3.66 3i45A1 LEU 315 HB2 -0.94 0.19 0.05 -0.04 1.64 0.91 3i45A1 LEU 315 HB3 -1.39 -0.11 -0.02 -0.04 1.64 0.08 3i45A1 LEU 315 HG -0.52 0.05 -0.04 -0.04 1.64 1.09 3i45A1 LEU 315 HD13 -0.87 -0.01 -0.11 -0.04 0.93 -0.11 3i45A1 LEU 315 HD23 -0.85 -0.03 -0.07 -0.04 0.89 -0.10 3i45A1 LYS 316 H -0.06 0.40 -0.49 -0.55 8.42 7.72 3i45A1 LYS 316 HA 0.12 -0.06 0.34 -0.75 4.32 3.97 3i45A1 LYS 316 HB2 0.02 0.20 0.18 -0.04 1.87 2.23 3i45A1 LYS 316 HB3 0.06 -0.16 0.05 -0.04 1.79 1.70 3i45A1 LYS 316 HG2 0.09 -0.01 0.07 -0.04 1.46 1.56 3i45A1 LYS 316 HG3 0.03 0.19 0.13 -0.04 1.46 1.77 3i45A1 LYS 316 HD2 0.02 0.00 0.08 -0.04 1.69 1.75 3i45A1 LYS 316 HD3 0.05 -0.10 0.04 -0.04 1.68 1.63 3i45A1 LYS 316 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3i45A1 LYS 316 HE3 0.04 -0.07 -0.00 -0.04 2.99 2.91 3i45A1 ASP 317 H 0.15 0.18 0.16 -0.55 8.40 8.35 3i45A1 ASP 317 HA 0.11 0.03 0.39 -0.75 4.63 4.40 3i45A1 ASP 317 HB2 0.05 0.23 -0.08 -0.04 2.71 2.87 3i45A1 ASP 317 HB3 0.05 -0.05 0.22 -0.04 2.70 2.88 3i45A1 MET 318 H 0.13 0.45 -0.30 -0.55 8.47 8.21 3i45A1 MET 318 HA 0.07 0.07 0.46 -0.75 4.52 4.36 3i45A1 MET 318 HB2 -0.00 0.36 0.02 -0.04 2.15 2.49 3i45A1 MET 318 HB3 0.11 -0.13 0.07 -0.04 2.03 2.04 3i45A1 MET 318 HG2 0.11 0.13 -0.15 -0.04 2.63 2.67 3i45A1 MET 318 HG3 0.02 0.04 -0.02 -0.04 2.56 2.56 3i45A1 MET 318 HE3 0.02 0.00 -0.15 -0.04 2.10 1.94 3i45A1 ALA 319 H 0.09 0.15 0.23 -0.55 8.40 8.32 3i45A1 ALA 319 HA 0.09 0.25 0.97 -0.75 4.34 4.89 3i45A1 ALA 319 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 3i45A1 PHE 320 H -0.18 0.64 0.36 -0.55 8.34 8.60 3i45A1 PHE 320 HA 0.03 0.09 0.49 -0.75 4.62 4.47 3i45A1 PHE 320 HB2 0.04 0.02 -0.04 -0.04 3.15 3.12 3i45A1 PHE 320 HB3 0.06 0.14 -0.10 -0.04 3.06 3.12 3i45A1 PHE 320 HD2 0.05 0.12 -0.31 -0.04 7.28 7.09 3i45A1 PHE 320 HE2 -0.33 -0.04 -0.24 -0.04 7.38 6.73 3i45A1 PHE 320 HZ -0.29 -0.05 -0.13 -0.04 7.32 6.80 3i45A1 SER 321 H 0.13 0.18 0.09 -0.55 8.46 8.31 3i45A1 SER 321 HA -0.05 0.04 0.53 -0.75 4.49 4.26 3i45A1 SER 321 HB2 0.08 0.02 0.08 -0.04 3.95 4.08 3i45A1 SER 321 HB3 0.05 0.03 -0.06 -0.04 3.93 3.91 3i45A1 THR 322 H -0.03 0.29 0.02 -0.55 8.28 8.01 3i45A1 THR 322 HA 0.15 0.23 0.77 -0.75 4.39 4.79 3i45A1 THR 322 HB 0.08 -0.03 0.09 -0.04 4.32 4.42 3i45A1 THR 322 HG23 -0.07 0.04 -0.26 -0.04 1.22 0.89 3i45A1 PRO 323 HA 0.08 0.12 0.32 -0.51 4.44 4.45 3i45A1 PRO 323 HB2 -0.03 -0.02 -0.05 -0.04 2.28 2.14 3i45A1 PRO 323 HB3 -0.03 0.11 0.08 -0.04 2.02 2.14 3i45A1 PRO 323 HG2 -0.88 0.01 0.05 -0.04 2.03 1.17 3i45A1 PRO 323 HG3 -0.12 0.10 0.03 -0.04 2.03 2.00 3i45A1 PRO 323 HD2 -0.01 0.08 0.14 -0.04 3.68 3.84 3i45A1 PRO 323 HD3 0.22 0.19 0.13 -0.04 3.65 4.15 3i45A1 MET 324 H 0.04 0.10 -0.45 -0.55 8.47 7.61 3i45A1 MET 324 HA 0.04 0.17 0.80 -0.75 4.52 4.77 3i45A1 MET 324 HB2 -0.02 -0.01 -0.01 -0.04 2.15 2.06 3i45A1 MET 324 HB3 -0.24 0.02 0.13 -0.04 2.03 1.89 3i45A1 MET 324 HG2 0.27 -0.05 -0.24 -0.04 2.63 2.57 3i45A1 MET 324 HG3 0.11 -0.03 -0.07 -0.04 2.56 2.54 3i45A1 MET 324 HE3 -0.60 -0.00 -0.01 -0.04 2.10 1.45 3i45A1 GLY 325 H 0.01 0.41 -0.24 -0.55 8.43 8.07 3i45A1 GLY 325 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 3i45A1 GLY 325 HA3 -0.03 0.18 0.68 -0.51 4.01 4.33 3i45A1 PRO 326 HA -0.17 0.18 0.53 -0.51 4.44 4.47 3i45A1 PRO 326 HB2 -0.08 0.05 -0.05 -0.04 2.28 2.16 3i45A1 PRO 326 HB3 -0.05 0.01 0.04 -0.04 2.02 1.97 3i45A1 PRO 326 HG2 -0.04 0.03 0.10 -0.04 2.03 2.08 3i45A1 PRO 326 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 3i45A1 PRO 326 HD2 -0.02 0.10 0.24 -0.04 3.68 3.95 3i45A1 PRO 326 HD3 -0.02 0.09 0.16 -0.04 3.65 3.84 3i45A1 LEU 327 H -0.59 0.66 0.41 -0.55 8.37 8.31 3i45A1 LEU 327 HA -0.24 0.13 0.68 -0.75 4.35 4.16 3i45A1 LEU 327 HB2 -1.34 0.04 -0.01 -0.04 1.64 0.29 3i45A1 LEU 327 HB3 -0.39 -0.14 0.08 -0.04 1.64 1.14 3i45A1 LEU 327 HG -0.31 0.13 -0.30 -0.04 1.64 1.12 3i45A1 LEU 327 HD13 -0.10 -0.03 -0.08 -0.04 0.93 0.67 3i45A1 LEU 327 HD23 -0.10 0.04 -0.20 -0.04 0.89 0.59 3i45A1 SER 328 H -0.17 0.07 0.21 -0.55 8.46 8.02 3i45A1 SER 328 HA 0.09 0.44 0.77 -0.75 4.49 5.03 3i45A1 SER 328 HB2 0.08 0.14 -0.32 -0.04 3.95 3.80 3i45A1 SER 328 HB3 -0.00 0.00 -0.28 -0.04 3.93 3.61 3i45A1 PHE 329 H 0.33 0.58 0.15 -0.55 8.34 8.85 3i45A1 PHE 329 HA 0.16 0.14 0.73 -0.75 4.62 4.90 3i45A1 PHE 329 HB2 0.05 0.23 0.17 -0.04 3.15 3.55 3i45A1 PHE 329 HB3 0.25 0.04 -0.16 -0.04 3.06 3.15 3i45A1 PHE 329 HD2 0.11 0.12 -0.19 -0.04 7.28 7.28 3i45A1 PHE 329 HE2 -0.37 -0.03 -0.25 -0.04 7.38 6.69 3i45A1 PHE 329 HZ -0.21 -0.07 -0.15 -0.04 7.32 6.85 3i45A1 ARG 330 H 0.21 0.66 0.13 -0.55 8.46 8.90 3i45A1 ARG 330 HA 0.13 0.07 0.54 -0.75 4.34 4.32 3i45A1 ARG 330 HB2 0.15 -0.15 0.15 -0.04 1.90 2.01 3i45A1 ARG 330 HB3 0.10 -0.11 0.09 -0.04 1.80 1.84 3i45A1 ARG 330 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.65 3i45A1 ARG 330 HG3 0.09 0.24 0.03 -0.04 1.67 1.98 3i45A1 ARG 330 HD2 0.05 -0.04 0.01 -0.04 3.22 3.21 3i45A1 ARG 330 HD3 0.05 0.03 -0.04 -0.04 3.22 3.22 3i45A1 ALA 331 H 0.11 0.18 0.25 -0.55 8.40 8.39 3i45A1 ALA 331 HA 0.17 0.16 0.51 -0.75 4.34 4.43 3i45A1 ALA 331 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 3i45A1 SER 332 H 0.09 -0.06 -0.15 -0.55 8.46 7.80 3i45A1 SER 332 HA 0.02 0.16 0.26 -0.75 4.49 4.17 3i45A1 SER 332 HB2 -0.04 0.15 0.05 -0.04 3.95 4.07 3i45A1 SER 332 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 3i45A1 ASP 333 H 0.13 -0.12 -0.14 -0.55 8.40 7.73 3i45A1 ASP 333 HA 0.02 0.43 0.94 -0.75 4.63 5.27 3i45A1 ASP 333 HB2 0.38 0.09 0.08 -0.04 2.71 3.21 3i45A1 ASP 333 HB3 0.29 0.01 -0.21 -0.04 2.70 2.75 3i45A1 HIS 334 H 0.26 0.29 -0.10 -0.55 8.41 8.32 3i45A1 HIS 334 HA 0.04 0.12 0.28 -0.75 4.63 4.32 3i45A1 HIS 334 HB2 -0.25 0.21 -0.12 -0.04 3.26 3.07 3i45A1 HIS 334 HB3 -0.76 -0.12 0.39 -0.04 3.20 2.66 3i45A1 HIS 334 HD2 -0.12 0.02 -0.16 -0.04 6.97 6.67 3i45A1 HIS 334 HE1 -0.28 0.01 0.04 -0.04 7.75 7.47 3i45A1 GLN 335 H 0.19 -0.07 -0.29 -0.55 8.47 7.75 3i45A1 GLN 335 HA 0.15 0.23 0.83 -0.75 4.36 4.82 3i45A1 GLN 335 HB2 -0.00 0.03 -0.05 -0.04 2.15 2.08 3i45A1 GLN 335 HB3 0.10 -0.13 0.01 -0.04 2.02 1.96 3i45A1 GLN 335 HG2 -0.00 -0.13 -0.07 -0.04 2.40 2.16 3i45A1 GLN 335 HG3 0.03 0.30 -0.28 -0.04 2.39 2.39 3i45A1 GLN 335 HE21 -0.01 0.34 -0.29 -0.04 6.97 6.97 3i45A1 GLN 335 HE22 -0.01 0.40 -0.00 -0.04 7.69 8.04 3i45A1 SER 336 H 0.09 0.63 0.37 -0.55 8.46 9.00 3i45A1 SER 336 HA -0.25 0.26 0.96 -0.75 4.49 4.71 3i45A1 SER 336 HB2 -0.65 -0.03 0.03 -0.04 3.95 3.26 3i45A1 SER 336 HB3 -0.41 0.05 0.16 -0.04 3.93 3.69 3i45A1 THR 337 H -0.14 0.38 0.33 -0.55 8.28 8.30 3i45A1 THR 337 HA -0.03 0.16 0.53 -0.75 4.39 4.29 3i45A1 THR 337 HB -0.05 -0.18 0.22 -0.04 4.32 4.27 3i45A1 THR 337 HG23 -0.02 0.07 -0.00 -0.04 1.22 1.23 3i45A1 MET 338 H -0.07 0.12 -0.42 -0.55 8.47 7.54 3i45A1 MET 338 HA -0.02 -0.04 0.45 -0.75 4.52 4.15 3i45A1 MET 338 HB2 0.01 -0.05 0.03 -0.04 2.15 2.10 3i45A1 MET 338 HB3 0.00 0.19 0.03 -0.04 2.03 2.21 3i45A1 MET 338 HG2 0.03 0.22 -0.10 -0.04 2.63 2.73 3i45A1 MET 338 HG3 0.04 -0.08 0.01 -0.04 2.56 2.49 3i45A1 MET 338 HE3 0.11 -0.02 -0.09 -0.04 2.10 2.06 3i45A1 GLY 339 H 0.01 0.04 0.21 -0.55 8.43 8.14 3i45A1 GLY 339 HA2 -0.19 0.16 0.78 -0.51 4.01 4.24 3i45A1 GLY 339 HA3 -0.55 0.23 0.53 -0.51 4.01 3.71 3i45A1 ALA 340 H -0.45 0.49 0.31 -0.55 8.40 8.20 3i45A1 ALA 340 HA -0.08 0.11 0.67 -0.75 4.34 4.30 3i45A1 ALA 340 HB3 0.07 0.00 0.03 -0.04 1.41 1.48 3i45A1 TRP 341 H 0.58 0.29 0.30 -0.55 7.97 8.59 3i45A1 TRP 341 HA 0.16 0.30 1.04 -0.75 4.62 5.37 3i45A1 TRP 341 HB2 -0.02 0.09 -0.01 -0.04 3.23 3.25 3i45A1 TRP 341 HB3 -0.05 0.03 -0.15 -0.04 3.23 3.02 3i45A1 TRP 341 HD1 -0.01 0.02 -0.27 -0.04 7.22 6.91 3i45A1 TRP 341 HE1 -0.10 0.01 -0.09 -0.04 10.20 9.98 3i45A1 TRP 341 HE3 0.13 0.18 0.21 -0.04 7.59 8.08 3i45A1 TRP 341 HZ2 -0.24 0.03 -0.09 -0.04 7.44 7.10 3i45A1 TRP 341 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 3i45A1 TRP 341 HH2 -0.00 -0.01 -0.08 -0.04 7.19 7.06 3i45A1 VAL 342 H 0.32 0.69 0.38 -0.55 8.24 9.08 3i45A1 VAL 342 HA 0.22 0.32 1.07 -0.75 4.13 4.98 3i45A1 VAL 342 HB 0.15 0.02 0.11 -0.04 2.12 2.36 3i45A1 VAL 342 HG13 0.14 0.03 -0.11 -0.04 0.97 1.00 3i45A1 VAL 342 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.82 3i45A1 GLY 343 H 0.22 0.51 0.33 -0.55 8.43 8.95 3i45A1 GLY 343 HA2 0.22 0.21 0.42 -0.51 4.01 4.35 3i45A1 GLY 343 HA3 0.33 -0.02 0.30 -0.51 4.01 4.11 3i45A1 ARG 344 H 0.20 0.60 0.23 -0.55 8.46 8.95 3i45A1 ARG 344 HA 0.18 0.44 1.00 -0.75 4.34 5.21 3i45A1 ARG 344 HB2 0.13 -0.07 0.03 -0.04 1.90 1.94 3i45A1 ARG 344 HB3 0.13 0.04 -0.02 -0.04 1.80 1.91 3i45A1 ARG 344 HG2 0.15 -0.02 -0.25 -0.04 1.67 1.51 3i45A1 ARG 344 HG3 0.12 -0.01 -0.05 -0.04 1.67 1.69 3i45A1 ARG 344 HD2 0.10 -0.05 -0.04 -0.04 3.22 3.19 3i45A1 ARG 344 HD3 0.14 0.14 -0.17 -0.04 3.22 3.29 3i45A1 THR 345 H 0.17 0.48 0.23 -0.55 8.28 8.62 3i45A1 THR 345 HA 0.08 0.24 0.92 -0.75 4.39 4.88 3i45A1 THR 345 HB -0.06 0.17 0.08 -0.04 4.32 4.48 3i45A1 THR 345 HG23 0.08 -0.01 -0.15 -0.04 1.22 1.10 3i45A1 ALA 346 H 0.01 0.65 0.38 -0.55 8.40 8.89 3i45A1 ALA 346 HA -0.00 0.05 0.57 -0.75 4.34 4.20 3i45A1 ALA 346 HB3 0.03 0.02 -0.13 -0.04 1.41 1.28 3i45A1 LEU 347 H -0.02 0.15 0.09 -0.55 8.37 8.04 3i45A1 LEU 347 HA -0.06 0.31 0.74 -0.75 4.35 4.59 3i45A1 LEU 347 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 3i45A1 LEU 347 HB3 -0.04 -0.15 -0.13 -0.04 1.64 1.28 3i45A1 LEU 347 HG -0.06 0.01 -0.27 -0.04 1.64 1.28 3i45A1 LEU 347 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.82 3i45A1 LEU 347 HD23 -0.06 -0.00 -0.38 -0.04 0.89 0.40 3i45A1 ARG 348 H -0.08 0.85 0.11 -0.55 8.46 8.80 3i45A1 ARG 348 HA -0.05 0.11 0.66 -0.75 4.34 4.31 3i45A1 ARG 348 HB2 -0.07 0.02 -0.16 -0.04 1.90 1.64 3i45A1 ARG 348 HB3 -0.14 0.04 0.03 -0.04 1.80 1.69 3i45A1 ARG 348 HG2 -0.10 0.01 -0.15 -0.04 1.67 1.39 3i45A1 ARG 348 HG3 -0.06 -0.03 -0.00 -0.04 1.67 1.55 3i45A1 ARG 348 HD2 -0.05 0.00 -0.04 -0.04 3.22 3.09 3i45A1 ARG 348 HD3 -0.04 0.01 -0.07 -0.04 3.22 3.07 3i45A1 ASP 349 H -0.04 0.18 0.03 -0.55 8.40 8.03 3i45A1 ASP 349 HA -0.03 0.04 0.31 -0.75 4.63 4.19 3i45A1 ASP 349 HB2 -0.06 0.14 -0.03 -0.04 2.71 2.72 3i45A1 ASP 349 HB3 -0.04 0.02 0.16 -0.04 2.70 2.80 3i45A1 GLY 350 H -0.04 0.04 -0.28 -0.55 8.43 7.60 3i45A1 GLY 350 HA2 -0.03 0.02 0.21 -0.51 4.01 3.70 3i45A1 GLY 350 HA3 -0.03 0.08 0.31 -0.51 4.01 3.87 3i45A1 LYS 351 H -0.06 0.30 -0.51 -0.55 8.42 7.60 3i45A1 LYS 351 HA -0.04 0.15 0.79 -0.75 4.32 4.46 3i45A1 LYS 351 HB2 -0.11 0.09 -0.02 -0.04 1.87 1.79 3i45A1 LYS 351 HB3 -0.08 0.00 -0.02 -0.04 1.79 1.65 3i45A1 LYS 351 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.30 3i45A1 LYS 351 HG3 -0.05 0.13 -0.26 -0.04 1.46 1.25 3i45A1 LYS 351 HD2 -0.09 0.00 -0.03 -0.04 1.69 1.53 3i45A1 LYS 351 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.53 3i45A1 LYS 351 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3i45A1 LYS 351 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 3i45A1 GLY 352 H -0.05 0.17 0.09 -0.55 8.43 8.10 3i45A1 GLY 352 HA2 -0.07 0.25 0.59 -0.51 4.01 4.27 3i45A1 GLY 352 HA3 -0.05 0.00 0.29 -0.51 4.01 3.74 3i45A1 VAL 353 H -0.05 0.71 0.37 -0.55 8.24 8.72 3i45A1 VAL 353 HA -0.08 0.09 0.65 -0.75 4.13 4.03 3i45A1 VAL 353 HB -0.10 -0.01 0.05 -0.04 2.12 2.02 3i45A1 VAL 353 HG13 -0.51 0.01 -0.25 -0.04 0.97 0.18 3i45A1 VAL 353 HG23 -0.04 -0.00 -0.36 -0.04 0.95 0.51 3i45A1 MET 354 H 0.21 0.09 0.09 -0.55 8.47 8.32 3i45A1 MET 354 HA 0.14 0.37 0.91 -0.75 4.52 5.19 3i45A1 MET 354 HB2 -0.05 -0.10 -0.05 -0.04 2.15 1.91 3i45A1 MET 354 HB3 0.20 0.05 -0.20 -0.04 2.03 2.04 3i45A1 MET 354 HG2 0.12 0.09 -0.31 -0.04 2.63 2.49 3i45A1 MET 354 HG3 0.07 -0.02 -0.24 -0.04 2.56 2.33 3i45A1 MET 354 HE3 0.21 0.07 -0.48 -0.04 2.10 1.86 3i45A1 VAL 355 H 0.20 0.87 0.26 -0.55 8.24 9.02 3i45A1 VAL 355 HA 0.29 0.14 0.75 -0.75 4.13 4.55 3i45A1 VAL 355 HB 0.08 -0.06 0.06 -0.04 2.12 2.17 3i45A1 VAL 355 HG13 0.08 0.01 -0.27 -0.04 0.97 0.75 3i45A1 VAL 355 HG23 0.09 0.04 -0.21 -0.04 0.95 0.82 3i45A1 ASP 356 H 0.00 0.15 0.13 -0.55 8.40 8.13 3i45A1 ASP 356 HA -0.08 0.00 0.36 -0.75 4.63 4.16 3i45A1 ASP 356 HB2 0.08 0.00 -0.07 -0.04 2.71 2.69 3i45A1 ASP 356 HB3 0.04 0.00 0.19 -0.04 2.70 2.89 3i45A1 TRP 357 H -0.32 0.04 -0.16 -0.55 7.97 6.98 3i45A1 TRP 357 HA 0.11 0.44 1.02 -0.75 4.62 5.44 3i45A1 TRP 357 HB2 0.20 -0.01 -0.19 -0.04 3.23 3.18 3i45A1 TRP 357 HB3 0.11 -0.04 -0.33 -0.04 3.23 2.93 3i45A1 TRP 357 HD1 0.04 0.03 -0.51 -0.04 7.22 6.74 3i45A1 TRP 357 HE1 -0.04 0.05 -0.05 -0.04 10.20 10.12 3i45A1 TRP 357 HE3 0.35 0.00 -0.60 -0.04 7.59 7.30 3i45A1 TRP 357 HZ2 -0.10 0.17 -0.22 -0.04 7.44 7.25 3i45A1 TRP 357 HZ3 0.37 -0.07 -0.11 -0.04 7.13 7.27 3i45A1 TRP 357 HH2 0.04 -0.04 -0.07 -0.04 7.19 7.07 3i45A1 ARG 358 H 0.49 0.62 0.37 -0.55 8.46 9.38 3i45A1 ARG 358 HA 0.38 0.07 0.62 -0.75 4.34 4.65 3i45A1 ARG 358 HB2 0.13 0.04 0.11 -0.04 1.90 2.13 3i45A1 ARG 358 HB3 0.09 0.07 -0.11 -0.04 1.80 1.80 3i45A1 ARG 358 HG2 0.17 0.03 0.06 -0.04 1.67 1.89 3i45A1 ARG 358 HG3 0.11 -0.00 -0.26 -0.04 1.67 1.47 3i45A1 ARG 358 HD2 0.05 0.00 -0.04 -0.04 3.22 3.19 3i45A1 ARG 358 HD3 0.07 0.03 -0.06 -0.04 3.22 3.22 3i45A1 TYR 359 H 0.50 0.14 0.14 -0.55 8.29 8.52 3i45A1 TYR 359 HA -0.33 0.11 0.83 -0.75 4.56 4.41 3i45A1 TYR 359 HB2 0.04 -0.04 0.06 -0.04 3.06 3.09 3i45A1 TYR 359 HB3 0.01 0.01 0.11 -0.04 2.98 3.08 3i45A1 TYR 359 HD2 -1.33 -0.02 -0.18 -0.04 7.15 5.58 3i45A1 TYR 359 HE2 -0.71 0.02 -0.17 -0.04 6.85 5.95 3i45A1 VAL 360 H -0.67 0.74 0.35 -0.55 8.24 8.10 3i45A1 VAL 360 HA -0.24 0.15 0.88 -0.75 4.13 4.16 3i45A1 VAL 360 HB -0.22 -0.07 0.16 -0.04 2.12 1.95 3i45A1 VAL 360 HG13 -0.11 0.04 -0.12 -0.04 0.97 0.73 3i45A1 VAL 360 HG23 -0.04 0.02 -0.12 -0.04 0.95 0.77 3i45A1 ASP 361 H -0.27 0.18 0.07 -0.55 8.40 7.83 3i45A1 ASP 361 HA -0.45 0.04 0.51 -0.75 4.63 3.97 3i45A1 ASP 361 HB2 -0.04 0.04 0.12 -0.04 2.71 2.80 3i45A1 ASP 361 HB3 -0.02 0.06 0.11 -0.04 2.70 2.81 3i45A1 GLY 362 H -0.13 0.43 0.11 -0.55 8.43 8.29 3i45A1 GLY 362 HA2 -0.08 0.02 0.23 -0.51 4.01 3.67 3i45A1 GLY 362 HA3 -0.06 0.22 0.04 -0.51 4.01 3.70 3i45A1 GLY 363 H -0.04 0.11 -0.10 -0.55 8.43 7.86 3i45A1 GLY 363 HA2 0.02 0.08 0.37 -0.51 4.01 3.97 3i45A1 GLY 363 HA3 -0.00 0.03 0.25 -0.51 4.01 3.78 3i45A1 SER 364 H -0.03 0.21 -0.46 -0.55 8.46 7.63 3i45A1 SER 364 HA 0.00 0.08 0.30 -0.75 4.49 4.12 3i45A1 SER 364 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 3i45A1 SER 364 HB3 -0.03 -0.11 0.06 -0.04 3.93 3.81 3i45A1 VAL 365 H 0.03 0.35 -0.49 -0.55 8.24 7.58 3i45A1 VAL 365 HA 0.08 0.21 0.82 -0.75 4.13 4.49 3i45A1 VAL 365 HB 0.08 -0.07 0.17 -0.04 2.12 2.26 3i45A1 VAL 365 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 3i45A1 VAL 365 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 3i45A1 LEU 366 H 0.09 0.40 -0.21 -0.55 8.37 8.10 3i45A1 LEU 366 HA 0.27 0.10 0.92 -0.75 4.35 4.89 3i45A1 LEU 366 HB2 0.08 0.04 0.11 -0.04 1.64 1.84 3i45A1 LEU 366 HB3 0.13 0.10 -0.05 -0.04 1.64 1.78 3i45A1 LEU 366 HG 0.12 0.06 -0.17 -0.04 1.64 1.60 3i45A1 LEU 366 HD13 0.07 -0.03 -0.19 -0.04 0.93 0.74 3i45A1 LEU 366 HD23 0.24 -0.02 0.01 -0.04 0.89 1.07 3i45A1 PRO 367 HA -0.01 0.14 0.52 -0.51 4.44 4.58 3i45A1 PRO 367 HB2 -0.47 -0.02 -0.08 -0.04 2.28 1.67 3i45A1 PRO 367 HB3 -0.21 0.03 0.06 -0.04 2.02 1.87 3i45A1 PRO 367 HG2 -0.36 -0.01 -0.00 -0.04 2.03 1.62 3i45A1 PRO 367 HG3 0.03 0.06 -0.01 -0.04 2.03 2.07 3i45A1 PRO 367 HD2 0.27 0.04 0.13 -0.04 3.68 4.08 3i45A1 PRO 367 HD3 0.20 0.17 0.15 -0.04 3.65 4.14 3i45A1 PRO 368 HA -0.06 0.19 0.36 -0.51 4.44 4.42 3i45A1 PRO 368 HB2 -0.14 -0.19 0.03 -0.04 2.28 1.94 3i45A1 PRO 368 HB3 -0.08 0.08 0.12 -0.04 2.02 2.10 3i45A1 PRO 368 HG2 -0.09 0.04 0.08 -0.04 2.03 2.02 3i45A1 PRO 368 HG3 -0.06 0.12 0.09 -0.04 2.03 2.15 3i45A1 PRO 368 HD2 -0.18 0.05 0.17 -0.04 3.68 3.68 3i45A1 PRO 368 HD3 -0.06 0.20 0.22 -0.04 3.65 3.97 3i45A1 PRO 369 HA -0.09 0.05 0.42 -0.51 4.44 4.31 3i45A1 PRO 369 HB2 -0.05 0.04 0.07 -0.04 2.28 2.30 3i45A1 PRO 369 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.04 3i45A1 PRO 369 HG2 -0.02 0.08 0.10 -0.04 2.03 2.15 3i45A1 PRO 369 HG3 -0.01 0.01 0.11 -0.04 2.03 2.11 3i45A1 PRO 369 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 3i45A1 PRO 369 HD3 -0.03 0.23 0.18 -0.04 3.65 3.98 3i45A1 GLU 370 H -0.13 0.11 -0.23 -0.55 8.60 7.81 3i45A1 GLU 370 HA -0.14 0.11 0.34 -0.75 4.29 3.85 3i45A1 GLU 370 HB2 -0.14 -0.02 0.00 -0.04 2.09 1.90 3i45A1 GLU 370 HB3 -0.13 0.06 -0.01 -0.04 1.99 1.88 3i45A1 GLU 370 HG2 -0.07 0.05 0.00 -0.04 2.34 2.27 3i45A1 GLU 370 HG3 -0.08 0.02 -0.01 -0.04 2.34 2.23 3i45A1 VAL 371 H -0.31 0.16 -0.32 -0.55 8.24 7.22 3i45A1 VAL 371 HA -0.52 0.09 0.46 -0.75 4.13 3.40 3i45A1 VAL 371 HB -0.55 0.12 0.04 -0.04 2.12 1.70 3i45A1 VAL 371 HG13 -1.12 0.00 -0.14 -0.04 0.97 -0.33 3i45A1 VAL 371 HG23 -0.25 -0.02 -0.01 -0.04 0.95 0.64 3i45A1 VAL 372 H -0.57 0.43 -0.14 -0.55 8.24 7.41 3i45A1 VAL 372 HA -1.39 0.01 0.26 -0.75 4.13 2.26 3i45A1 VAL 372 HB -0.19 0.02 -0.06 -0.04 2.12 1.85 3i45A1 VAL 372 HG13 -0.52 0.00 -0.11 -0.04 0.97 0.30 3i45A1 VAL 372 HG23 -0.08 0.02 -0.16 -0.04 0.95 0.69 3i45A1 SER 373 H -0.29 0.40 -0.29 -0.55 8.46 7.74 3i45A1 SER 373 HA -0.10 0.19 0.38 -0.75 4.49 4.21 3i45A1 SER 373 HB2 -0.15 0.03 0.06 -0.04 3.95 3.86 3i45A1 SER 373 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.80 3i45A1 ALA 374 H -0.33 0.27 -0.39 -0.55 8.40 7.41 3i45A1 ALA 374 HA -0.07 0.10 0.42 -0.75 4.34 4.04 3i45A1 ALA 374 HB3 -0.17 0.00 0.09 -0.04 1.41 1.30 3i45A1 TRP 375 H -0.17 0.33 -0.46 -0.55 7.97 7.12 3i45A1 TRP 375 HA -0.11 0.05 0.60 -0.75 4.62 4.41 3i45A1 TRP 375 HB2 -0.37 0.18 0.07 -0.04 3.23 3.07 3i45A1 TRP 375 HB3 -0.15 -0.20 0.01 -0.04 3.23 2.86 3i45A1 TRP 375 HD1 -0.15 0.09 -0.23 -0.04 7.22 6.88 3i45A1 TRP 375 HE1 -0.18 -0.03 -0.07 -0.04 10.20 9.88 3i45A1 TRP 375 HE3 -2.20 -0.00 -0.04 -0.04 7.59 5.31 3i45A1 TRP 375 HZ2 -0.25 0.00 -0.07 -0.04 7.44 7.09 3i45A1 TRP 375 HZ3 -2.60 -0.05 -0.05 -0.04 7.13 4.39 3i45A1 TRP 375 HH2 -0.50 -0.01 -0.06 -0.04 7.19 6.58 3i45A1 ARG 376 H 0.05 0.28 -0.35 -0.55 8.46 7.89 3i45A1 ARG 376 HA 0.10 0.30 0.59 -0.75 4.34 4.57 3i45A1 ARG 376 HB2 -0.01 0.11 0.09 -0.04 1.90 2.05 3i45A1 ARG 376 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 3i45A1 ARG 376 HG2 0.10 0.03 0.05 -0.04 1.67 1.80 3i45A1 ARG 376 HG3 0.14 -0.12 0.04 -0.04 1.67 1.69 3i45A1 ARG 376 HD2 0.04 -0.04 0.17 -0.04 3.22 3.35 3i45A1 ARG 376 HD3 -0.04 -0.01 0.11 -0.04 3.22 3.24 3i45A1 PRO 377 HA 0.02 -0.03 0.45 -0.51 4.44 4.38 3i45A1 PRO 377 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 3i45A1 PRO 377 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 3i45A1 PRO 377 HG2 0.03 0.12 0.08 -0.04 2.03 2.22 3i45A1 PRO 377 HG3 0.03 0.05 0.17 -0.04 2.03 2.24 3i45A1 PRO 377 HD2 0.02 0.15 0.11 -0.04 3.68 3.92 3i45A1 PRO 377 HD3 0.06 0.24 0.15 -0.04 3.65 4.05 3i45A1 ALA 378 H 0.01 0.07 0.15 -0.55 8.40 8.08 3i45A1 ALA 378 HA -0.00 0.19 0.33 -0.75 4.34 4.11 3i45A1 ALA 378 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3i45A1 GLY 379 H 0.01 0.16 -0.63 -0.55 8.43 7.42 3i45A1 GLY 379 HA2 0.00 0.20 0.43 -0.51 4.01 4.12 3i45A1 GLY 379 HA3 0.01 0.00 0.10 -0.51 4.01 3.61