============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 9 1.000 16.138 28.562 33.564 -99.200 -91.000 TYR 26 0.840 7.908 24.721 28.531 -99.200 -91.000 TYR 39 0.840 -1.997 33.516 27.306 -99.200 -91.000 PHE 45 1.000 0.138 35.375 22.603 -99.200 -91.000 TYR 50 0.840 6.269 22.470 16.295 -99.200 -91.000 TRP 60 1.040 11.227 22.973 17.869 -99.200 -91.000 TRP6 60 1.020 13.457 23.717 18.112 -99.200 -91.000 TYR 73 0.840 4.185 31.374 10.575 -99.200 -91.000 PHE 74 1.000 4.720 25.991 7.798 -99.200 -91.000 PHE 78 1.000 9.766 26.713 3.755 -99.200 -91.000 TRP 80 1.040 11.031 36.979 6.308 -99.200 -91.000 TRP6 80 1.020 12.124 39.082 6.366 -99.200 -91.000 PHE 88 1.000 25.724 29.767 1.849 -99.200 -91.000 HIS 90 0.900 26.321 35.233 -7.644 -99.200 -91.000 TYR 97 0.840 23.058 26.334 -1.007 -99.200 -91.000 PHE 100 1.000 13.275 26.927 7.620 -99.200 -91.000 PHE 107 1.000 7.596 25.564 11.789 -99.200 -91.000 TYR 115 0.840 22.610 16.634 -0.200 -99.200 -91.000 PHE 118 1.000 17.010 15.315 -8.432 -99.200 -91.000 PHE 121 1.000 10.966 19.766 1.686 -99.200 -91.000 TRP 123 1.040 9.316 15.532 6.849 -99.200 -91.000 TRP6 123 1.020 8.756 17.784 6.387 -99.200 -91.000 TYR 124 0.840 15.846 17.208 12.353 -99.200 -91.000 PHE 127 1.000 2.153 20.518 14.870 -99.200 -91.000 TYR 129 0.840 5.625 12.020 8.264 -99.200 -91.000 PHE 139 1.000 11.859 24.174 -0.629 -99.200 -91.000 TYR 143 0.840 14.475 28.007 -2.095 -99.200 -91.000 PHE 146 1.000 16.112 23.306 -5.202 -99.200 -91.000 TYR 150 0.840 14.690 11.417 -3.737 -99.200 -91.000 PHE 155 1.000 8.567 11.446 12.882 -99.200 -91.000 HIS 160 0.900 10.461 11.282 -5.844 -99.200 -91.000 TYR 162 0.840 8.881 18.798 -4.316 -99.200 -91.000 PHE 170 1.000 22.555 13.572 -6.541 -99.200 -91.000 TYR 179 0.840 33.473 16.506 -1.160 -99.200 -91.000 PHE 182 1.000 24.646 7.574 0.289 -99.200 -91.000 PHE 192 1.000 26.853 13.400 8.784 -99.200 -91.000 PHE 216 1.000 35.033 6.662 15.575 -99.200 -91.000 TYR 218 0.840 28.734 8.608 6.074 -99.200 -91.000 PHE 222 1.000 36.311 15.824 8.133 -99.200 -91.000 HIS 250 0.900 32.843 11.080 -1.377 -99.200 -91.000 PHE 251 1.000 40.304 9.282 -1.817 -99.200 -91.000 HIS 255 0.900 38.521 12.631 -13.102 -99.200 -91.000 HIS 261 0.900 45.265 9.542 -1.103 -99.200 -91.000 PHE 269 1.000 37.983 2.924 21.648 -99.200 -91.000 TYR 271 0.840 44.258 1.859 11.896 -99.200 -91.000 PHE 272 1.000 42.786 5.238 18.560 -99.200 -91.000 TYR 274 0.840 46.962 -3.818 11.782 -99.200 -91.000 HIS 278 0.900 51.299 -4.630 12.316 -99.200 -91.000 HIS 279 0.900 57.078 -0.261 16.476 -99.200 -91.000 TYR 282 0.840 48.422 7.040 10.248 -99.200 -91.000 PHE 292 1.000 25.187 6.501 12.408 -99.200 -91.000 PHE 295 1.000 33.666 7.298 21.344 -99.200 -91.000 TYR 301 0.840 36.061 13.362 20.894 -99.200 -91.000 HIS 302 0.900 38.414 9.451 28.833 -99.200 -91.000 PHE 332 1.000 34.850 18.008 21.178 -99.200 -91.000 PHE 340 1.000 46.189 16.853 23.641 -99.200 -91.000 HIS 345 0.900 46.819 20.112 25.363 -99.200 -91.000 TYR 347 0.840 42.384 23.120 23.107 -99.200 -91.000 PHE 357 1.000 24.368 22.300 7.881 -99.200 -91.000 TYR 368 0.840 24.409 20.383 14.445 -99.200 -91.000 PHE 372 1.000 37.717 23.027 20.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b78A1 MET 1 HA 0.03 -0.03 0.15 -0.75 4.52 3.91 2b78A1 MET 1 HB2 0.04 0.05 0.12 -0.04 2.15 2.31 2b78A1 MET 1 HB3 0.03 -0.04 0.16 -0.04 2.03 2.14 2b78A1 MET 1 HG2 0.03 -0.02 0.03 -0.04 2.63 2.64 2b78A1 MET 1 HG3 0.04 -0.01 0.07 -0.04 2.56 2.62 2b78A1 MET 1 HE3 0.02 -0.00 0.02 -0.04 2.10 2.10 2b78A1 ILE 2 H 0.04 0.17 0.13 -0.55 8.25 8.04 2b78A1 ILE 2 HA 0.03 0.13 0.73 -0.75 4.18 4.31 2b78A1 ILE 2 HB 0.03 -0.04 0.09 -0.04 1.89 1.93 2b78A1 ILE 2 HG12 0.02 0.02 0.06 -0.04 1.49 1.55 2b78A1 ILE 2 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 2b78A1 ILE 2 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 2b78A1 ILE 2 HD13 0.02 0.02 -0.15 -0.04 0.88 0.73 2b78A1 LYS 3 H 0.03 0.20 0.14 -0.55 8.42 8.24 2b78A1 LYS 3 HA 0.19 0.21 0.79 -0.75 4.32 4.75 2b78A1 LYS 3 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.86 2b78A1 LYS 3 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.86 2b78A1 LYS 3 HG2 -0.04 -0.05 -0.35 -0.04 1.46 0.97 2b78A1 LYS 3 HG3 -0.28 0.02 -0.18 -0.04 1.46 0.99 2b78A1 LYS 3 HD2 -0.50 0.02 -0.06 -0.04 1.69 1.10 2b78A1 LYS 3 HD3 -0.18 -0.01 -0.01 -0.04 1.68 1.43 2b78A1 LYS 3 HE2 -0.24 0.00 -0.05 -0.04 2.99 2.66 2b78A1 LYS 3 HE3 -0.17 -0.03 -0.10 -0.04 2.99 2.65 2b78A1 LEU 4 H 0.15 0.62 0.22 -0.55 8.37 8.82 2b78A1 LEU 4 HA 0.07 0.10 0.74 -0.75 4.35 4.51 2b78A1 LEU 4 HB2 0.05 -0.02 -0.10 -0.04 1.64 1.52 2b78A1 LEU 4 HB3 0.07 -0.02 0.01 -0.04 1.64 1.67 2b78A1 LEU 4 HG 0.14 0.02 -0.36 -0.04 1.64 1.40 2b78A1 LEU 4 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2b78A1 LEU 4 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63 2b78A1 MET 5 H 0.07 0.17 0.15 -0.55 8.47 8.31 2b78A1 MET 5 HA 0.13 0.24 0.69 -0.75 4.52 4.82 2b78A1 MET 5 HB2 0.04 0.01 0.04 -0.04 2.15 2.20 2b78A1 MET 5 HB3 0.04 -0.05 0.10 -0.04 2.03 2.07 2b78A1 MET 5 HG2 0.04 -0.00 -0.27 -0.04 2.63 2.36 2b78A1 MET 5 HG3 0.07 0.22 -0.21 -0.04 2.56 2.61 2b78A1 MET 5 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2b78A1 VAL 6 H 0.08 0.74 0.33 -0.55 8.24 8.84 2b78A1 VAL 6 HA 0.03 0.18 0.88 -0.75 4.13 4.46 2b78A1 VAL 6 HB -0.05 -0.09 0.03 -0.04 2.12 1.97 2b78A1 VAL 6 HG13 0.25 0.04 -0.18 -0.04 0.97 1.05 2b78A1 VAL 6 HG23 0.02 0.08 -0.18 -0.04 0.95 0.83 2b78A1 GLY 7 H -0.16 0.18 0.18 -0.55 8.43 8.08 2b78A1 GLY 7 HA2 -0.03 0.15 0.51 -0.51 4.01 4.13 2b78A1 GLY 7 HA3 -0.07 0.05 0.39 -0.51 4.01 3.87 2b78A1 SER 8 H -0.00 0.20 0.20 -0.55 8.46 8.31 2b78A1 SER 8 HA -0.01 0.09 0.43 -0.75 4.49 4.25 2b78A1 SER 8 HB2 0.01 0.06 0.18 -0.04 3.95 4.16 2b78A1 SER 8 HB3 0.04 -0.02 0.17 -0.04 3.93 4.08 2b78A1 PHE 9 H 0.13 0.11 -0.05 -0.55 8.34 7.98 2b78A1 PHE 9 HA -0.05 0.10 0.40 -0.75 4.62 4.31 2b78A1 PHE 9 HB2 -0.07 0.01 0.12 -0.04 3.15 3.17 2b78A1 PHE 9 HB3 -0.10 0.02 0.02 -0.04 3.06 2.96 2b78A1 PHE 9 HD2 -0.05 -0.01 -0.07 -0.04 7.28 7.10 2b78A1 PHE 9 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 2b78A1 PHE 9 HZ -0.02 0.02 -0.01 -0.04 7.32 7.26 2b78A1 ALA 10 H -0.03 0.06 -0.21 -0.55 8.40 7.67 2b78A1 ALA 10 HA -0.09 0.03 0.38 -0.75 4.34 3.91 2b78A1 ALA 10 HB3 -0.34 0.07 0.06 -0.04 1.41 1.16 2b78A1 GLU 11 H -0.07 0.46 -0.39 -0.55 8.60 8.06 2b78A1 GLU 11 HA -0.05 0.03 0.33 -0.75 4.29 3.85 2b78A1 GLU 11 HB2 -0.03 0.08 0.03 -0.04 2.09 2.12 2b78A1 GLU 11 HB3 -0.05 0.14 0.19 -0.04 1.99 2.24 2b78A1 GLU 11 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 2b78A1 GLU 11 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.22 2b78A1 LYS 12 H -0.12 0.51 0.06 -0.55 8.42 8.31 2b78A1 LYS 12 HA -0.10 0.03 0.38 -0.75 4.32 3.88 2b78A1 LYS 12 HB2 -0.15 -0.00 0.05 -0.04 1.87 1.73 2b78A1 LYS 12 HB3 -0.12 -0.01 0.12 -0.04 1.79 1.74 2b78A1 LYS 12 HG2 -0.36 0.20 0.25 -0.04 1.46 1.50 2b78A1 LYS 12 HG3 -0.46 0.00 -0.04 -0.04 1.46 0.92 2b78A1 LYS 12 HD2 -0.13 -0.01 -0.00 -0.04 1.69 1.50 2b78A1 LYS 12 HD3 -0.39 -0.11 0.02 -0.04 1.68 1.16 2b78A1 LYS 12 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 2b78A1 LYS 12 HE3 -0.49 -0.00 -0.02 -0.04 2.99 2.44 2b78A1 LYS 13 H -0.22 0.42 -0.31 -0.55 8.42 7.76 2b78A1 LYS 13 HA -0.15 0.03 0.44 -0.75 4.32 3.89 2b78A1 LYS 13 HB2 -0.12 0.14 0.15 -0.04 1.87 2.00 2b78A1 LYS 13 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 2b78A1 LYS 13 HG2 -0.23 -0.03 0.03 -0.04 1.46 1.19 2b78A1 LYS 13 HG3 -0.51 0.07 0.05 -0.04 1.46 1.03 2b78A1 LYS 13 HD2 -0.13 -0.05 -0.05 -0.04 1.69 1.41 2b78A1 LYS 13 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 2b78A1 LYS 13 HE2 -0.02 0.07 -0.01 -0.04 2.99 3.00 2b78A1 LYS 13 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2b78A1 LEU 14 H -0.07 0.51 -0.04 -0.55 8.37 8.22 2b78A1 LEU 14 HA -0.04 0.16 0.42 -0.75 4.35 4.14 2b78A1 LEU 14 HB2 -0.06 0.07 0.20 -0.04 1.64 1.81 2b78A1 LEU 14 HB3 -0.07 0.04 -0.03 -0.04 1.64 1.53 2b78A1 LEU 14 HG 0.01 0.06 0.01 -0.04 1.64 1.69 2b78A1 LEU 14 HD13 -0.01 -0.04 -0.17 -0.04 0.93 0.67 2b78A1 LEU 14 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.78 2b78A1 LYS 15 H -0.07 0.60 -0.08 -0.55 8.42 8.32 2b78A1 LYS 15 HA -0.06 0.06 0.42 -0.75 4.32 3.99 2b78A1 LYS 15 HB2 -0.06 0.04 0.09 -0.04 1.87 1.90 2b78A1 LYS 15 HB3 -0.05 -0.04 0.06 -0.04 1.79 1.72 2b78A1 LYS 15 HG2 -0.06 0.01 0.02 -0.04 1.46 1.39 2b78A1 LYS 15 HG3 -0.06 0.11 0.02 -0.04 1.46 1.49 2b78A1 LYS 15 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.61 2b78A1 LYS 15 HD3 -0.04 -0.06 -0.04 -0.04 1.68 1.51 2b78A1 LYS 15 HE2 -0.05 -0.06 -0.20 -0.04 2.99 2.64 2b78A1 LYS 15 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 2b78A1 ARG 16 H -0.07 0.33 -0.42 -0.55 8.46 7.75 2b78A1 ARG 16 HA -0.04 0.04 0.57 -0.75 4.34 4.15 2b78A1 ARG 16 HB2 -0.08 0.08 0.15 -0.04 1.90 2.02 2b78A1 ARG 16 HB3 -0.07 0.02 0.15 -0.04 1.80 1.85 2b78A1 ARG 16 HG2 -0.04 -0.01 0.15 -0.04 1.67 1.74 2b78A1 ARG 16 HG3 -0.05 -0.04 0.10 -0.04 1.67 1.65 2b78A1 ARG 16 HD2 -0.05 0.04 0.04 -0.04 3.22 3.21 2b78A1 ARG 16 HD3 -0.04 -0.05 0.04 -0.04 3.22 3.12 2b78A1 GLY 17 H -0.04 0.44 -0.34 -0.55 8.43 7.95 2b78A1 GLY 17 HA2 -0.02 0.05 0.22 -0.51 4.01 3.75 2b78A1 GLY 17 HA3 -0.02 0.09 0.78 -0.51 4.01 4.34 2b78A1 VAL 18 H -0.03 0.59 0.06 -0.55 8.24 8.31 2b78A1 VAL 18 HA 0.02 -0.04 0.50 -0.75 4.13 3.86 2b78A1 VAL 18 HB -0.03 -0.01 -0.06 -0.04 2.12 1.98 2b78A1 VAL 18 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 2b78A1 VAL 18 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.90 2b78A1 GLN 19 H 0.10 0.05 0.19 -0.55 8.47 8.27 2b78A1 GLN 19 HA 0.07 0.23 0.69 -0.75 4.36 4.59 2b78A1 GLN 19 HB2 0.28 -0.12 0.15 -0.04 2.15 2.41 2b78A1 GLN 19 HB3 0.32 -0.03 0.07 -0.04 2.02 2.34 2b78A1 GLN 19 HG2 0.08 0.11 -0.06 -0.04 2.40 2.48 2b78A1 GLN 19 HG3 0.06 0.13 -0.09 -0.04 2.39 2.45 2b78A1 GLN 19 HE21 -0.00 0.05 0.10 -0.04 6.97 7.07 2b78A1 GLN 19 HE22 0.02 0.06 0.04 -0.04 7.69 7.76 2b78A1 LEU 20 H 0.07 0.00 0.04 -0.55 8.37 7.94 2b78A1 LEU 20 HA -0.96 0.12 0.62 -0.75 4.35 3.38 2b78A1 LEU 20 HB2 -0.43 -0.03 0.10 -0.04 1.64 1.23 2b78A1 LEU 20 HB3 -0.14 -0.02 0.09 -0.04 1.64 1.53 2b78A1 LEU 20 HG -0.32 -0.05 -0.51 -0.04 1.64 0.73 2b78A1 LEU 20 HD13 -1.05 0.01 0.02 -0.04 0.93 -0.13 2b78A1 LEU 20 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 2b78A1 LEU 21 H -0.66 0.64 0.26 -0.55 8.37 8.07 2b78A1 LEU 21 HA -0.03 0.15 0.60 -0.75 4.35 4.32 2b78A1 LEU 21 HB2 -0.45 -0.16 0.00 -0.04 1.64 0.99 2b78A1 LEU 21 HB3 -0.64 0.05 -0.16 -0.04 1.64 0.85 2b78A1 LEU 21 HG -0.32 0.04 -0.45 -0.04 1.64 0.88 2b78A1 LEU 21 HD13 -0.40 -0.02 -0.32 -0.04 0.93 0.16 2b78A1 LEU 21 HD23 -0.13 0.03 -0.29 -0.04 0.89 0.46 2b78A1 SER 22 H 0.06 0.22 0.03 -0.55 8.46 8.23 2b78A1 SER 22 HA -0.08 0.17 0.62 -0.75 4.49 4.45 2b78A1 SER 22 HB2 0.05 0.00 0.07 -0.04 3.95 4.04 2b78A1 SER 22 HB3 0.02 -0.08 0.01 -0.04 3.93 3.83 2b78A1 SER 23 H -0.02 0.70 0.35 -0.55 8.46 8.95 2b78A1 SER 23 HA 0.05 0.10 0.29 -0.75 4.49 4.18 2b78A1 SER 23 HB2 -0.01 0.08 -0.05 -0.04 3.95 3.93 2b78A1 SER 23 HB3 0.00 -0.07 0.12 -0.04 3.93 3.95 2b78A1 ARG 24 H 0.01 0.10 -0.15 -0.55 8.46 7.87 2b78A1 ARG 24 HA -0.02 0.10 0.27 -0.75 4.34 3.94 2b78A1 ARG 24 HB2 -0.02 0.00 0.08 -0.04 1.90 1.93 2b78A1 ARG 24 HB3 -0.02 -0.03 -0.05 -0.04 1.80 1.66 2b78A1 ARG 24 HG2 -0.08 -0.00 -0.02 -0.04 1.67 1.53 2b78A1 ARG 24 HG3 -0.08 0.01 0.02 -0.04 1.67 1.58 2b78A1 ARG 24 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 2b78A1 ARG 24 HD3 -0.03 0.02 0.05 -0.04 3.22 3.22 2b78A1 ASP 25 H 0.04 0.30 -0.64 -0.55 8.40 7.54 2b78A1 ASP 25 HA -0.11 0.13 0.76 -0.75 4.63 4.66 2b78A1 ASP 25 HB2 -0.11 0.09 -0.00 -0.04 2.71 2.65 2b78A1 ASP 25 HB3 -0.15 -0.15 0.10 -0.04 2.70 2.45 2b78A1 TYR 26 H 0.06 0.62 -0.33 -0.55 8.29 8.09 2b78A1 TYR 26 HA -0.01 0.05 0.62 -0.75 4.56 4.46 2b78A1 TYR 26 HB2 -0.04 0.04 0.01 -0.04 3.06 3.02 2b78A1 TYR 26 HB3 -0.03 -0.04 0.06 -0.04 2.98 2.92 2b78A1 TYR 26 HD2 -0.04 0.18 -0.20 -0.04 7.15 7.05 2b78A1 TYR 26 HE2 -0.05 -0.04 -0.12 -0.04 6.85 6.60 2b78A1 PRO 27 HA 0.02 0.08 0.39 -0.51 4.44 4.42 2b78A1 PRO 27 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2b78A1 PRO 27 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2b78A1 PRO 27 HG2 -0.01 -0.10 0.03 -0.04 2.03 1.91 2b78A1 PRO 27 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 2b78A1 PRO 27 HD2 -0.07 0.12 -0.23 -0.04 3.68 3.47 2b78A1 PRO 27 HD3 -0.06 0.22 -0.21 -0.04 3.65 3.56 2b78A1 ASN 28 H 0.02 0.10 -0.17 -0.55 8.53 7.93 2b78A1 ASN 28 HA 0.02 0.26 0.89 -0.75 4.76 5.17 2b78A1 ASN 28 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 2b78A1 ASN 28 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 2b78A1 ASN 28 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2b78A1 ASN 28 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2b78A1 LEU 29 H 0.04 0.38 -0.20 -0.55 8.37 8.04 2b78A1 LEU 29 HA 0.04 0.05 0.75 -0.75 4.35 4.43 2b78A1 LEU 29 HB2 0.08 0.08 -0.02 -0.04 1.64 1.74 2b78A1 LEU 29 HB3 0.02 0.06 0.11 -0.04 1.64 1.79 2b78A1 LEU 29 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 2b78A1 LEU 29 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 2b78A1 LEU 29 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.68 2b78A1 ASN 30 H 0.02 0.13 0.15 -0.55 8.53 8.28 2b78A1 ASN 30 HA 0.01 0.22 0.80 -0.75 4.76 5.04 2b78A1 ASN 30 HB2 0.01 -0.01 -0.00 -0.04 2.88 2.83 2b78A1 ASN 30 HB3 0.01 0.00 0.12 -0.04 2.79 2.88 2b78A1 ASN 30 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2b78A1 ASN 30 HD22 0.01 -0.02 0.00 -0.04 7.74 7.70 2b78A1 LEU 31 H 0.00 -0.02 -0.08 -0.55 8.37 7.73 2b78A1 LEU 31 HA 0.01 0.21 0.74 -0.75 4.35 4.56 2b78A1 LEU 31 HB2 -0.02 -0.01 -0.12 -0.04 1.64 1.45 2b78A1 LEU 31 HB3 -0.00 0.04 0.01 -0.04 1.64 1.64 2b78A1 LEU 31 HG 0.01 -0.14 0.01 -0.04 1.64 1.48 2b78A1 LEU 31 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2b78A1 LEU 31 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2b78A1 ASP 32 H 0.00 0.32 0.10 -0.55 8.40 8.28 2b78A1 ASP 32 HA -0.02 -0.00 0.28 -0.75 4.63 4.13 2b78A1 ASP 32 HB2 0.01 0.22 -0.32 -0.04 2.71 2.57 2b78A1 ASP 32 HB3 0.02 0.03 -0.13 -0.04 2.70 2.57 2b78A1 ASN 33 H 0.02 0.07 -0.16 -0.55 8.53 7.92 2b78A1 ASN 33 HA 0.04 0.24 0.56 -0.75 4.76 4.85 2b78A1 ASN 33 HB2 0.07 0.02 -0.22 -0.04 2.88 2.72 2b78A1 ASN 33 HB3 0.15 0.04 0.23 -0.04 2.79 3.17 2b78A1 ASN 33 HD21 0.08 -0.19 -0.25 -0.04 7.03 6.63 2b78A1 ASN 33 HD22 0.16 0.10 -0.06 -0.04 7.74 7.90 2b78A1 GLN 34 H -0.23 0.21 0.21 -0.55 8.47 8.11 2b78A1 GLN 34 HA 0.03 0.05 0.48 -0.75 4.36 4.16 2b78A1 GLN 34 HB2 0.02 0.02 0.14 -0.04 2.15 2.29 2b78A1 GLN 34 HB3 0.03 0.27 0.06 -0.04 2.02 2.34 2b78A1 GLN 34 HG2 -0.02 -0.12 -0.49 -0.04 2.40 1.73 2b78A1 GLN 34 HG3 -0.03 0.00 -0.37 -0.04 2.39 1.95 2b78A1 GLN 34 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2b78A1 GLN 34 HE22 0.01 -0.10 0.01 -0.04 7.69 7.56 2b78A1 VAL 35 H 0.02 0.15 0.22 -0.55 8.24 8.07 2b78A1 VAL 35 HA -0.05 0.17 0.93 -0.75 4.13 4.42 2b78A1 VAL 35 HB 0.06 -0.02 0.19 -0.04 2.12 2.31 2b78A1 VAL 35 HG13 0.06 0.03 0.05 -0.04 0.97 1.07 2b78A1 VAL 35 HG23 0.17 -0.03 0.05 -0.04 0.95 1.11 2b78A1 VAL 36 H 0.00 0.75 0.44 -0.55 8.24 8.88 2b78A1 VAL 36 HA 0.04 0.19 0.88 -0.75 4.13 4.49 2b78A1 VAL 36 HB 0.03 0.09 0.06 -0.04 2.12 2.26 2b78A1 VAL 36 HG13 -0.02 -0.01 -0.33 -0.04 0.97 0.56 2b78A1 VAL 36 HG23 -0.04 -0.03 -0.32 -0.04 0.95 0.52 2b78A1 GLN 37 H 0.12 0.63 0.33 -0.55 8.47 9.00 2b78A1 GLN 37 HA 0.14 0.23 1.09 -0.75 4.36 5.07 2b78A1 GLN 37 HB2 0.36 -0.03 0.09 -0.04 2.15 2.52 2b78A1 GLN 37 HB3 0.45 0.01 -0.01 -0.04 2.02 2.44 2b78A1 GLN 37 HG2 0.20 0.01 -0.09 -0.04 2.40 2.48 2b78A1 GLN 37 HG3 0.14 0.01 -0.20 -0.04 2.39 2.31 2b78A1 GLN 37 HE21 -0.06 -0.02 -0.06 -0.04 6.97 6.79 2b78A1 GLN 37 HE22 0.04 -0.04 -0.06 -0.04 7.69 7.59 2b78A1 LEU 38 H -0.10 0.68 0.24 -0.55 8.37 8.65 2b78A1 LEU 38 HA 0.07 0.23 0.79 -0.75 4.35 4.68 2b78A1 LEU 38 HB2 -0.18 -0.02 -0.06 -0.04 1.64 1.33 2b78A1 LEU 38 HB3 -0.02 0.00 -0.08 -0.04 1.64 1.49 2b78A1 LEU 38 HG -0.07 0.02 -0.23 -0.04 1.64 1.32 2b78A1 LEU 38 HD13 -0.06 0.00 -0.23 -0.04 0.93 0.60 2b78A1 LEU 38 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 2b78A1 TYR 39 H 0.18 0.75 0.39 -0.55 8.29 9.06 2b78A1 TYR 39 HA 0.02 0.25 0.95 -0.75 4.56 5.02 2b78A1 TYR 39 HB2 0.05 0.01 -0.15 -0.04 3.06 2.92 2b78A1 TYR 39 HB3 0.05 0.00 -0.12 -0.04 2.98 2.87 2b78A1 TYR 39 HD2 0.10 -0.00 -0.68 -0.04 7.15 6.53 2b78A1 TYR 39 HE2 0.15 0.02 -0.15 -0.04 6.85 6.83 2b78A1 SER 40 H 0.11 0.46 0.22 -0.55 8.46 8.71 2b78A1 SER 40 HA 0.04 0.18 0.58 -0.75 4.49 4.54 2b78A1 SER 40 HB2 0.02 -0.04 0.18 -0.04 3.95 4.06 2b78A1 SER 40 HB3 0.01 0.15 0.08 -0.04 3.93 4.13 2b78A1 ASP 41 H 0.03 0.17 0.16 -0.55 8.40 8.22 2b78A1 ASP 41 HA 0.03 0.17 0.49 -0.75 4.63 4.56 2b78A1 ASP 41 HB2 0.01 0.04 0.10 -0.04 2.71 2.83 2b78A1 ASP 41 HB3 0.01 0.06 0.11 -0.04 2.70 2.84 2b78A1 ALA 42 H 0.04 -0.03 -0.32 -0.55 8.40 7.56 2b78A1 ALA 42 HA 0.03 0.23 0.66 -0.75 4.34 4.50 2b78A1 ALA 42 HB3 0.03 0.00 0.04 -0.04 1.41 1.45 2b78A1 ASP 43 H 0.08 0.31 -0.60 -0.55 8.40 7.65 2b78A1 ASP 43 HA 0.12 0.09 0.18 -0.75 4.63 4.26 2b78A1 ASP 43 HB2 0.04 0.24 -0.01 -0.04 2.71 2.95 2b78A1 ASP 43 HB3 0.01 -0.03 0.15 -0.04 2.70 2.79 2b78A1 ILE 44 H 0.15 -0.12 -0.24 -0.55 8.25 7.48 2b78A1 ILE 44 HA 0.19 0.22 0.77 -0.75 4.18 4.60 2b78A1 ILE 44 HB 0.05 -0.13 -0.01 -0.04 1.89 1.76 2b78A1 ILE 44 HG12 0.07 -0.14 -0.26 -0.04 1.49 1.12 2b78A1 ILE 44 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 2b78A1 ILE 44 HG23 0.05 0.07 -0.07 -0.04 0.93 0.93 2b78A1 ILE 44 HD13 0.07 0.05 -0.14 -0.04 0.88 0.82 2b78A1 PHE 45 H 0.20 0.16 0.14 -0.55 8.34 8.28 2b78A1 PHE 45 HA -1.04 0.10 0.53 -0.75 4.62 3.46 2b78A1 PHE 45 HB2 -0.18 0.01 0.10 -0.04 3.15 3.04 2b78A1 PHE 45 HB3 -0.12 0.00 0.16 -0.04 3.06 3.06 2b78A1 PHE 45 HD2 -0.54 0.03 -0.06 -0.04 7.28 6.68 2b78A1 PHE 45 HE2 -0.09 -0.05 -0.18 -0.04 7.38 7.03 2b78A1 PHE 45 HZ -0.06 0.05 -0.57 -0.04 7.32 6.70 2b78A1 LEU 46 H -0.73 0.79 0.45 -0.55 8.37 8.33 2b78A1 LEU 46 HA -0.33 0.18 0.88 -0.75 4.35 4.33 2b78A1 LEU 46 HB2 -0.25 0.01 -0.19 -0.04 1.64 1.17 2b78A1 LEU 46 HB3 -0.19 -0.02 -0.00 -0.04 1.64 1.39 2b78A1 LEU 46 HG -0.13 0.06 -0.18 -0.04 1.64 1.36 2b78A1 LEU 46 HD13 -0.05 -0.03 -0.25 -0.04 0.93 0.56 2b78A1 LEU 46 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.67 2b78A1 GLY 47 H -1.73 0.10 0.13 -0.55 8.43 6.39 2b78A1 GLY 47 HA2 -0.68 0.03 0.05 -0.51 4.01 2.90 2b78A1 GLY 47 HA3 -0.36 0.26 1.01 -0.51 4.01 4.41 2b78A1 THR 48 H -0.03 0.70 0.40 -0.55 8.28 8.80 2b78A1 THR 48 HA 0.08 0.20 1.00 -0.75 4.39 4.91 2b78A1 THR 48 HB 0.05 -0.08 0.25 -0.04 4.32 4.50 2b78A1 THR 48 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 2b78A1 ALA 49 H 0.02 0.72 0.46 -0.55 8.40 9.06 2b78A1 ALA 49 HA 0.01 0.04 0.89 -0.75 4.34 4.52 2b78A1 ALA 49 HB3 -0.10 0.02 -0.14 -0.04 1.41 1.15 2b78A1 TYR 50 H -0.20 0.55 0.34 -0.55 8.29 8.43 2b78A1 TYR 50 HA -0.25 0.27 1.06 -0.75 4.56 4.88 2b78A1 TYR 50 HB2 -0.96 0.00 -0.04 -0.04 3.06 2.02 2b78A1 TYR 50 HB3 -0.11 0.01 -0.13 -0.04 2.98 2.70 2b78A1 TYR 50 HD2 -0.08 0.06 -0.38 -0.04 7.15 6.71 2b78A1 TYR 50 HE2 -0.23 0.03 -0.19 -0.04 6.85 6.42 2b78A1 LEU 51 H -0.16 0.58 0.30 -0.55 8.37 8.55 2b78A1 LEU 51 HA -0.14 0.29 1.16 -0.75 4.35 4.90 2b78A1 LEU 51 HB2 -0.08 -0.14 -0.01 -0.04 1.64 1.38 2b78A1 LEU 51 HB3 -0.08 0.11 0.01 -0.04 1.64 1.64 2b78A1 LEU 51 HG -0.11 0.00 -0.22 -0.04 1.64 1.27 2b78A1 LEU 51 HD13 -0.07 0.02 -0.27 -0.04 0.93 0.57 2b78A1 LEU 51 HD23 -0.23 0.03 -0.21 -0.04 0.89 0.43 2b78A1 SER 52 H -0.02 0.74 0.04 -0.55 8.46 8.67 2b78A1 SER 52 HA 0.08 -0.06 0.47 -0.75 4.49 4.23 2b78A1 SER 52 HB2 0.29 0.17 -0.04 -0.04 3.95 4.33 2b78A1 SER 52 HB3 0.40 0.02 -0.18 -0.04 3.93 4.12 2b78A1 LYS 53 H 0.05 0.09 0.17 -0.55 8.42 8.18 2b78A1 LYS 53 HA 0.01 0.24 0.62 -0.75 4.32 4.44 2b78A1 LYS 53 HB2 0.05 -0.06 0.22 -0.04 1.87 2.03 2b78A1 LYS 53 HB3 0.05 0.04 0.05 -0.04 1.79 1.89 2b78A1 LYS 53 HG2 0.01 0.10 0.07 -0.04 1.46 1.61 2b78A1 LYS 53 HG3 0.02 -0.06 0.06 -0.04 1.46 1.44 2b78A1 LYS 53 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 2b78A1 LYS 53 HD3 0.02 0.05 0.03 -0.04 1.68 1.74 2b78A1 LYS 53 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2b78A1 LYS 53 HE3 0.04 -0.07 0.06 -0.04 2.99 2.98 2b78A1 GLN 54 H 0.03 0.63 0.10 -0.55 8.47 8.68 2b78A1 GLN 54 HA 0.17 0.20 0.76 -0.75 4.36 4.73 2b78A1 GLN 54 HB2 0.27 0.02 -0.29 -0.04 2.15 2.11 2b78A1 GLN 54 HB3 0.12 -0.10 0.09 -0.04 2.02 2.09 2b78A1 GLN 54 HG2 0.28 -0.08 -0.07 -0.04 2.40 2.49 2b78A1 GLN 54 HG3 0.36 0.29 0.07 -0.04 2.39 3.07 2b78A1 GLN 54 HE21 0.40 -0.19 -0.00 -0.04 6.97 7.14 2b78A1 GLN 54 HE22 0.36 0.05 -0.01 -0.04 7.69 8.05 2b78A1 ASN 55 H 0.10 0.21 0.10 -0.55 8.53 8.40 2b78A1 ASN 55 HA 0.07 0.08 0.40 -0.75 4.76 4.55 2b78A1 ASN 55 HB2 0.08 0.12 0.17 -0.04 2.88 3.21 2b78A1 ASN 55 HB3 0.06 -0.02 0.23 -0.04 2.79 3.02 2b78A1 ASN 55 HD21 0.21 0.07 0.00 -0.04 7.03 7.27 2b78A1 ASN 55 HD22 0.18 -0.00 -0.11 -0.04 7.74 7.76 2b78A1 LYS 56 H 0.02 0.13 0.28 -0.55 8.42 8.30 2b78A1 LYS 56 HA -0.00 0.19 0.71 -0.75 4.32 4.47 2b78A1 LYS 56 HB2 -0.01 0.02 0.13 -0.04 1.87 1.97 2b78A1 LYS 56 HB3 -0.01 -0.08 0.21 -0.04 1.79 1.87 2b78A1 LYS 56 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2b78A1 LYS 56 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2b78A1 LYS 56 HD2 0.01 -0.03 0.06 -0.04 1.69 1.68 2b78A1 LYS 56 HD3 0.01 0.10 -0.05 -0.04 1.68 1.70 2b78A1 LYS 56 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 2b78A1 LYS 56 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 2b78A1 GLY 57 H -0.04 0.57 -0.25 -0.55 8.43 8.15 2b78A1 GLY 57 HA2 -0.17 0.13 1.01 -0.51 4.01 4.47 2b78A1 GLY 57 HA3 -0.28 0.02 0.37 -0.51 4.01 3.61 2b78A1 VAL 58 H -0.25 0.64 0.30 -0.55 8.24 8.38 2b78A1 VAL 58 HA -0.09 0.13 0.80 -0.75 4.13 4.22 2b78A1 VAL 58 HB -0.14 -0.01 0.06 -0.04 2.12 1.99 2b78A1 VAL 58 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.77 2b78A1 VAL 58 HG23 -0.25 0.03 -0.28 -0.04 0.95 0.40 2b78A1 GLY 59 H -0.45 0.15 0.23 -0.55 8.43 7.81 2b78A1 GLY 59 HA2 -0.30 0.03 0.38 -0.51 4.01 3.60 2b78A1 GLY 59 HA3 -0.35 0.22 0.72 -0.51 4.01 4.09 2b78A1 TRP 60 H -0.54 0.55 0.32 -0.55 7.97 7.76 2b78A1 TRP 60 HA -0.26 0.22 0.99 -0.75 4.62 4.82 2b78A1 TRP 60 HB2 -0.81 -0.00 -0.06 -0.04 3.23 2.33 2b78A1 TRP 60 HB3 -0.29 0.10 -0.06 -0.04 3.23 2.94 2b78A1 TRP 60 HD1 -0.46 0.02 -0.32 -0.04 7.22 6.41 2b78A1 TRP 60 HE1 0.03 0.02 -0.22 -0.04 10.20 9.99 2b78A1 TRP 60 HE3 -0.10 0.13 -0.29 -0.04 7.59 7.29 2b78A1 TRP 60 HZ2 -0.03 0.05 0.00 -0.04 7.44 7.42 2b78A1 TRP 60 HZ3 -0.04 -0.02 0.03 -0.04 7.13 7.06 2b78A1 TRP 60 HH2 -0.02 0.05 0.04 -0.04 7.19 7.22 2b78A1 LEU 61 H 0.07 0.74 0.31 -0.55 8.37 8.96 2b78A1 LEU 61 HA -0.04 0.02 0.60 -0.75 4.35 4.19 2b78A1 LEU 61 HB2 -0.03 0.00 0.05 -0.04 1.64 1.63 2b78A1 LEU 61 HB3 0.04 -0.07 0.18 -0.04 1.64 1.75 2b78A1 LEU 61 HG 0.01 -0.03 -0.44 -0.04 1.64 1.14 2b78A1 LEU 61 HD13 -0.08 0.06 -0.11 -0.04 0.93 0.76 2b78A1 LEU 61 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 2b78A1 ILE 62 H 0.04 0.67 0.55 -0.55 8.25 8.96 2b78A1 ILE 62 HA 0.19 0.12 0.74 -0.75 4.18 4.47 2b78A1 ILE 62 HB 0.09 0.04 -0.02 -0.04 1.89 1.96 2b78A1 ILE 62 HG12 0.36 0.01 -0.10 -0.04 1.49 1.72 2b78A1 ILE 62 HG13 0.16 -0.04 -0.07 -0.04 1.21 1.22 2b78A1 ILE 62 HG23 0.20 -0.01 -0.17 -0.04 0.93 0.91 2b78A1 ILE 62 HD13 0.31 -0.02 -0.17 -0.04 0.88 0.96 2b78A1 SER 63 H 0.04 0.47 0.37 -0.55 8.46 8.80 2b78A1 SER 63 HA 0.06 0.19 0.55 -0.75 4.49 4.54 2b78A1 SER 63 HB2 0.19 0.18 -0.07 -0.04 3.95 4.21 2b78A1 SER 63 HB3 0.08 -0.03 -0.04 -0.04 3.93 3.90 2b78A1 PRO 64 HA -0.17 0.27 0.70 -0.51 4.44 4.73 2b78A1 PRO 64 HB2 -0.05 0.02 0.07 -0.04 2.28 2.28 2b78A1 PRO 64 HB3 -0.07 0.10 0.10 -0.04 2.02 2.11 2b78A1 PRO 64 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.97 2b78A1 PRO 64 HG3 -0.02 0.06 0.04 -0.04 2.03 2.08 2b78A1 PRO 64 HD2 0.03 0.09 0.23 -0.04 3.68 3.99 2b78A1 PRO 64 HD3 -0.00 0.17 0.09 -0.04 3.65 3.87 2b78A1 LYS 65 H 0.07 0.02 -0.38 -0.55 8.42 7.58 2b78A1 LYS 65 HA 0.35 0.24 0.81 -0.75 4.32 4.97 2b78A1 LYS 65 HB2 0.10 -0.01 -0.11 -0.04 1.87 1.81 2b78A1 LYS 65 HB3 0.10 0.00 0.03 -0.04 1.79 1.89 2b78A1 LYS 65 HG2 0.09 0.07 -0.13 -0.04 1.46 1.46 2b78A1 LYS 65 HG3 0.06 -0.04 -0.16 -0.04 1.46 1.28 2b78A1 LYS 65 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 2b78A1 LYS 65 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 2b78A1 LYS 65 HE2 0.04 0.01 -0.04 -0.04 2.99 2.97 2b78A1 LYS 65 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2b78A1 LYS 66 H 0.10 0.17 0.07 -0.55 8.42 8.20 2b78A1 LYS 66 HA 0.14 0.10 0.58 -0.75 4.32 4.38 2b78A1 LYS 66 HB2 -0.35 0.02 0.05 -0.04 1.87 1.55 2b78A1 LYS 66 HB3 -0.09 -0.02 0.17 -0.04 1.79 1.81 2b78A1 LYS 66 HG2 -0.03 -0.02 -0.32 -0.04 1.46 1.05 2b78A1 LYS 66 HG3 -0.06 0.04 -0.06 -0.04 1.46 1.33 2b78A1 LYS 66 HD2 -0.15 0.02 -0.03 -0.04 1.69 1.49 2b78A1 LYS 66 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2b78A1 LYS 66 HE2 -0.04 0.03 -0.07 -0.04 2.99 2.87 2b78A1 LYS 66 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 2b78A1 VAL 67 H 0.03 0.29 0.22 -0.55 8.24 8.23 2b78A1 VAL 67 HA -0.02 0.16 0.77 -0.75 4.13 4.29 2b78A1 VAL 67 HB -0.15 0.01 0.05 -0.04 2.12 1.98 2b78A1 VAL 67 HG13 0.08 -0.00 -0.41 -0.04 0.97 0.59 2b78A1 VAL 67 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.57 2b78A1 SER 68 H -0.09 0.19 0.17 -0.55 8.46 8.19 2b78A1 SER 68 HA -0.06 0.21 0.89 -0.75 4.49 4.78 2b78A1 SER 68 HB2 -0.01 0.01 0.00 -0.04 3.95 3.91 2b78A1 SER 68 HB3 -0.02 0.08 -0.04 -0.04 3.93 3.91 2b78A1 LEU 69 H -0.03 0.19 0.06 -0.55 8.37 8.04 2b78A1 LEU 69 HA -0.33 0.17 0.69 -0.75 4.35 4.13 2b78A1 LEU 69 HB2 0.11 -0.01 0.18 -0.04 1.64 1.88 2b78A1 LEU 69 HB3 0.14 0.02 0.11 -0.04 1.64 1.87 2b78A1 LEU 69 HG 0.04 0.00 -0.07 -0.04 1.64 1.57 2b78A1 LEU 69 HD13 0.51 -0.00 -0.06 -0.04 0.93 1.34 2b78A1 LEU 69 HD23 -0.24 0.02 -0.13 -0.04 0.89 0.51 2b78A1 ASN 70 H -0.02 0.28 -0.05 -0.55 8.53 8.18 2b78A1 ASN 70 HA 0.08 0.26 0.81 -0.75 4.76 5.16 2b78A1 ASN 70 HB2 0.05 -0.06 0.15 -0.04 2.88 2.98 2b78A1 ASN 70 HB3 0.03 0.09 -0.01 -0.04 2.79 2.86 2b78A1 ASN 70 HD21 0.03 0.06 0.00 -0.04 7.03 7.08 2b78A1 ASN 70 HD22 0.02 0.06 -0.02 -0.04 7.74 7.76 2b78A1 VAL 71 H 0.09 0.21 0.14 -0.55 8.24 8.13 2b78A1 VAL 71 HA 0.26 0.12 0.32 -0.75 4.13 4.08 2b78A1 VAL 71 HB 0.08 0.01 0.14 -0.04 2.12 2.31 2b78A1 VAL 71 HG13 0.05 0.01 0.02 -0.04 0.97 1.01 2b78A1 VAL 71 HG23 0.10 0.06 -0.03 -0.04 0.95 1.04 2b78A1 THR 72 H 0.07 0.07 -0.22 -0.55 8.28 7.65 2b78A1 THR 72 HA 0.05 0.12 0.40 -0.75 4.39 4.21 2b78A1 THR 72 HB 0.05 -0.04 0.04 -0.04 4.32 4.33 2b78A1 THR 72 HG23 0.04 0.03 -0.11 -0.04 1.22 1.13 2b78A1 TYR 73 H 0.09 0.15 -0.27 -0.55 8.29 7.72 2b78A1 TYR 73 HA -0.09 0.07 0.42 -0.75 4.56 4.21 2b78A1 TYR 73 HB2 -0.15 -0.01 0.21 -0.04 3.06 3.07 2b78A1 TYR 73 HB3 -0.46 0.10 0.11 -0.04 2.98 2.69 2b78A1 TYR 73 HD2 -0.55 -0.03 -0.08 -0.04 7.15 6.45 2b78A1 TYR 73 HE2 -0.04 0.02 -0.05 -0.04 6.85 6.74 2b78A1 PHE 74 H -0.00 0.30 -0.27 -0.55 8.34 7.82 2b78A1 PHE 74 HA -0.46 0.08 0.51 -0.75 4.62 4.00 2b78A1 PHE 74 HB2 -0.03 0.10 0.06 -0.04 3.15 3.24 2b78A1 PHE 74 HB3 -0.26 0.02 -0.01 -0.04 3.06 2.77 2b78A1 PHE 74 HD2 -0.38 0.01 -0.17 -0.04 7.28 6.70 2b78A1 PHE 74 HE2 -1.05 0.04 -0.14 -0.04 7.38 6.20 2b78A1 PHE 74 HZ -0.16 -0.02 -0.10 -0.04 7.32 7.00 2b78A1 ILE 75 H 0.08 0.39 -0.12 -0.55 8.25 8.05 2b78A1 ILE 75 HA 0.18 0.10 0.38 -0.75 4.18 4.09 2b78A1 ILE 75 HB 0.04 0.05 0.19 -0.04 1.89 2.13 2b78A1 ILE 75 HG12 0.10 0.12 0.10 -0.04 1.49 1.77 2b78A1 ILE 75 HG13 0.13 0.08 0.09 -0.04 1.21 1.46 2b78A1 ILE 75 HG23 0.01 0.00 -0.11 -0.04 0.93 0.79 2b78A1 ILE 75 HD13 0.05 -0.03 -0.07 -0.04 0.88 0.78 2b78A1 LYS 76 H -0.05 0.46 -0.22 -0.55 8.42 8.06 2b78A1 LYS 76 HA -0.01 0.02 0.38 -0.75 4.32 3.95 2b78A1 LYS 76 HB2 -0.15 0.16 0.14 -0.04 1.87 1.99 2b78A1 LYS 76 HB3 0.12 -0.03 0.02 -0.04 1.79 1.86 2b78A1 LYS 76 HG2 -0.01 0.25 0.12 -0.04 1.46 1.78 2b78A1 LYS 76 HG3 0.02 -0.06 0.02 -0.04 1.46 1.39 2b78A1 LYS 76 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 2b78A1 LYS 76 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2b78A1 LYS 76 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2b78A1 LYS 76 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 2b78A1 LEU 77 H -0.22 0.37 -0.16 -0.55 8.37 7.82 2b78A1 LEU 77 HA 0.14 0.04 0.44 -0.75 4.35 4.22 2b78A1 LEU 77 HB2 -0.44 0.02 0.18 -0.04 1.64 1.36 2b78A1 LEU 77 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 2b78A1 LEU 77 HG -0.69 0.09 0.08 -0.04 1.64 1.08 2b78A1 LEU 77 HD13 -0.15 -0.02 -0.06 -0.04 0.93 0.65 2b78A1 LEU 77 HD23 -0.01 0.04 0.04 -0.04 0.89 0.91 2b78A1 PHE 78 H -0.08 0.64 -0.15 -0.55 8.34 8.20 2b78A1 PHE 78 HA 0.32 0.02 0.51 -0.75 4.62 4.73 2b78A1 PHE 78 HB2 0.10 0.11 0.06 -0.04 3.15 3.38 2b78A1 PHE 78 HB3 0.18 -0.03 0.01 -0.04 3.06 3.18 2b78A1 PHE 78 HD2 0.16 0.01 -0.24 -0.04 7.28 7.17 2b78A1 PHE 78 HE2 -0.48 0.05 -0.08 -0.04 7.38 6.82 2b78A1 PHE 78 HZ -0.12 -0.07 -0.11 -0.04 7.32 6.97 2b78A1 GLN 79 H 0.12 0.54 -0.18 -0.55 8.47 8.40 2b78A1 GLN 79 HA -0.05 0.04 0.47 -0.75 4.36 4.06 2b78A1 GLN 79 HB2 -0.15 0.11 0.20 -0.04 2.15 2.26 2b78A1 GLN 79 HB3 -0.26 -0.07 0.03 -0.04 2.02 1.68 2b78A1 GLN 79 HG2 -0.12 -0.02 0.05 -0.04 2.40 2.27 2b78A1 GLN 79 HG3 -0.03 0.17 0.07 -0.04 2.39 2.56 2b78A1 GLN 79 HE21 -0.08 -0.06 -0.04 -0.04 6.97 6.75 2b78A1 GLN 79 HE22 -0.08 0.03 -0.03 -0.04 7.69 7.57 2b78A1 TRP 80 H 0.27 0.46 -0.21 -0.55 7.97 7.93 2b78A1 TRP 80 HA 0.04 0.01 0.47 -0.75 4.62 4.40 2b78A1 TRP 80 HB2 0.06 0.19 0.19 -0.04 3.23 3.62 2b78A1 TRP 80 HB3 0.04 -0.04 -0.00 -0.04 3.23 3.19 2b78A1 TRP 80 HD1 -0.04 0.19 -0.09 -0.04 7.22 7.24 2b78A1 TRP 80 HE1 -0.03 -0.06 -0.02 -0.04 10.20 10.05 2b78A1 TRP 80 HE3 0.02 -0.01 0.04 -0.04 7.59 7.60 2b78A1 TRP 80 HZ2 -0.00 -0.03 -0.01 -0.04 7.44 7.36 2b78A1 TRP 80 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 2b78A1 TRP 80 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.13 2b78A1 SER 81 H 0.41 0.48 -0.02 -0.55 8.46 8.78 2b78A1 SER 81 HA 0.23 0.01 0.47 -0.75 4.49 4.44 2b78A1 SER 81 HB2 0.34 0.12 0.18 -0.04 3.95 4.55 2b78A1 SER 81 HB3 0.42 0.00 0.18 -0.04 3.93 4.49 2b78A1 LYS 82 H 0.25 0.51 -0.29 -0.55 8.42 8.34 2b78A1 LYS 82 HA 0.32 0.02 0.45 -0.75 4.32 4.36 2b78A1 LYS 82 HB2 -0.10 0.03 0.09 -0.04 1.87 1.86 2b78A1 LYS 82 HB3 -0.05 0.10 0.17 -0.04 1.79 1.98 2b78A1 LYS 82 HG2 -0.08 -0.04 -0.22 -0.04 1.46 1.07 2b78A1 LYS 82 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.31 2b78A1 LYS 82 HD2 -1.17 0.01 -0.06 -0.04 1.69 0.43 2b78A1 LYS 82 HD3 -0.35 -0.01 0.01 -0.04 1.68 1.29 2b78A1 LYS 82 HE2 -0.19 -0.07 -0.01 -0.04 2.99 2.68 2b78A1 LYS 82 HE3 -0.29 -0.07 -0.01 -0.04 2.99 2.58 2b78A1 ASP 83 H 0.08 0.51 -0.10 -0.55 8.40 8.34 2b78A1 ASP 83 HA 0.03 -0.00 0.44 -0.75 4.63 4.34 2b78A1 ASP 83 HB2 0.03 0.14 0.22 -0.04 2.71 3.06 2b78A1 ASP 83 HB3 0.03 -0.07 0.03 -0.04 2.70 2.65 2b78A1 LYS 84 H 0.18 0.42 -0.38 -0.55 8.42 8.09 2b78A1 LYS 84 HA 0.12 0.04 0.56 -0.75 4.32 4.29 2b78A1 LYS 84 HB2 0.15 0.13 0.06 -0.04 1.87 2.17 2b78A1 LYS 84 HB3 0.12 -0.09 0.15 -0.04 1.79 1.93 2b78A1 LYS 84 HG2 0.19 -0.10 0.03 -0.04 1.46 1.54 2b78A1 LYS 84 HG3 0.23 0.53 0.16 -0.04 1.46 2.33 2b78A1 LYS 84 HD2 0.10 0.01 0.03 -0.04 1.69 1.79 2b78A1 LYS 84 HD3 0.08 -0.07 0.04 -0.04 1.68 1.69 2b78A1 LYS 84 HE2 0.18 0.00 -0.19 -0.04 2.99 2.94 2b78A1 LYS 84 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2b78A1 ARG 85 H 0.18 0.48 -0.44 -0.55 8.46 8.13 2b78A1 ARG 85 HA 0.32 0.13 0.98 -0.75 4.34 5.02 2b78A1 ARG 85 HB2 0.30 0.16 0.15 -0.04 1.90 2.47 2b78A1 ARG 85 HB3 0.37 -0.18 0.20 -0.04 1.80 2.15 2b78A1 ARG 85 HG2 0.22 -0.09 -0.05 -0.04 1.67 1.70 2b78A1 ARG 85 HG3 0.20 0.11 -0.10 -0.04 1.67 1.84 2b78A1 ARG 85 HD2 0.22 0.13 0.09 -0.04 3.22 3.61 2b78A1 ARG 85 HD3 0.20 -0.12 0.08 -0.04 3.22 3.34 2b78A1 LYS 86 H 0.10 0.34 -0.18 -0.55 8.42 8.13 2b78A1 LYS 86 HA 0.09 0.08 0.32 -0.75 4.32 4.06 2b78A1 LYS 86 HB2 0.03 -0.00 0.08 -0.04 1.87 1.94 2b78A1 LYS 86 HB3 0.00 -0.02 -0.03 -0.04 1.79 1.70 2b78A1 LYS 86 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2b78A1 LYS 86 HG3 0.04 0.12 0.12 -0.04 1.46 1.71 2b78A1 LYS 86 HD2 -0.02 -0.05 0.02 -0.04 1.69 1.59 2b78A1 LYS 86 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.64 2b78A1 LYS 86 HE2 0.02 0.37 0.17 -0.04 2.99 3.51 2b78A1 LYS 86 HE3 0.01 -0.08 0.05 -0.04 2.99 2.93 2b78A1 ASN 87 H 0.00 0.14 -0.28 -0.55 8.53 7.85 2b78A1 ASN 87 HA 0.05 0.09 0.44 -0.75 4.76 4.59 2b78A1 ASN 87 HB2 -0.26 0.01 0.03 -0.04 2.88 2.62 2b78A1 ASN 87 HB3 -0.20 -0.01 0.02 -0.04 2.79 2.56 2b78A1 ASN 87 HD21 -0.04 0.02 0.01 -0.04 7.03 6.97 2b78A1 ASN 87 HD22 -0.11 0.01 0.01 -0.04 7.74 7.61 2b78A1 PHE 88 H -0.00 0.29 -0.23 -0.55 8.34 7.85 2b78A1 PHE 88 HA -0.27 0.01 0.51 -0.75 4.62 4.12 2b78A1 PHE 88 HB2 -0.33 0.22 0.21 -0.04 3.15 3.21 2b78A1 PHE 88 HB3 -1.65 0.02 -0.04 -0.04 3.06 1.35 2b78A1 PHE 88 HD2 -0.24 0.06 0.05 -0.04 7.28 7.12 2b78A1 PHE 88 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.27 2b78A1 PHE 88 HZ -0.00 -0.17 -0.02 -0.04 7.32 7.08 2b78A1 ALA 89 H 0.18 0.37 0.01 -0.55 8.40 8.41 2b78A1 ALA 89 HA 0.30 0.05 0.26 -0.75 4.34 4.19 2b78A1 ALA 89 HB3 0.24 -0.00 0.03 -0.04 1.41 1.64 2b78A1 HIS 90 H 0.14 0.01 -1.11 -0.55 8.41 6.90 2b78A1 HIS 90 HA 0.02 0.04 0.56 -0.75 4.63 4.49 2b78A1 HIS 90 HB2 -0.01 0.14 0.08 -0.04 3.26 3.43 2b78A1 HIS 90 HB3 -0.04 0.06 0.17 -0.04 3.20 3.36 2b78A1 HIS 90 HD2 -0.00 0.03 0.02 -0.04 6.97 6.97 2b78A1 HIS 90 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2b78A1 SER 91 H -0.03 0.42 0.12 -0.55 8.46 8.42 2b78A1 SER 91 HA -0.18 -0.04 0.48 -0.75 4.49 4.00 2b78A1 SER 91 HB2 -0.16 0.01 0.18 -0.04 3.95 3.94 2b78A1 SER 91 HB3 -0.09 0.14 0.25 -0.04 3.93 4.19 2b78A1 LYS 92 H -0.03 0.10 0.17 -0.55 8.42 8.10 2b78A1 LYS 92 HA 0.06 0.33 0.75 -0.75 4.32 4.70 2b78A1 LYS 92 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2b78A1 LYS 92 HB3 0.04 -0.03 0.11 -0.04 1.79 1.86 2b78A1 LYS 92 HG2 0.06 0.10 -0.11 -0.04 1.46 1.47 2b78A1 LYS 92 HG3 0.04 0.12 -0.05 -0.04 1.46 1.53 2b78A1 LYS 92 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2b78A1 LYS 92 HD3 0.04 -0.05 -0.00 -0.04 1.68 1.63 2b78A1 LYS 92 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 2b78A1 LYS 92 HE3 0.05 0.07 -0.00 -0.04 2.99 3.07 2b78A1 LEU 93 H -0.00 0.08 -0.17 -0.55 8.37 7.73 2b78A1 LEU 93 HA 0.02 0.15 0.43 -0.75 4.35 4.20 2b78A1 LEU 93 HB2 -0.00 0.01 -0.00 -0.04 1.64 1.60 2b78A1 LEU 93 HB3 0.02 -0.09 -0.08 -0.04 1.64 1.44 2b78A1 LEU 93 HG -0.02 -0.04 -0.01 -0.04 1.64 1.54 2b78A1 LEU 93 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2b78A1 LEU 93 HD23 0.00 0.03 -0.05 -0.04 0.89 0.83 2b78A1 THR 94 H 0.05 0.28 -0.40 -0.55 8.28 7.67 2b78A1 THR 94 HA 0.10 0.20 0.66 -0.75 4.39 4.60 2b78A1 THR 94 HB 0.09 0.07 0.08 -0.04 4.32 4.53 2b78A1 THR 94 HG23 0.16 -0.00 -0.08 -0.04 1.22 1.25 2b78A1 THR 95 H 0.12 0.58 0.21 -0.55 8.28 8.65 2b78A1 THR 95 HA 0.22 0.34 0.85 -0.75 4.39 5.05 2b78A1 THR 95 HB 0.14 -0.00 0.20 -0.04 4.32 4.62 2b78A1 THR 95 HG23 0.11 0.04 -0.12 -0.04 1.22 1.20 2b78A1 ALA 96 H 0.13 0.22 -0.05 -0.55 8.40 8.15 2b78A1 ALA 96 HA -0.19 0.42 0.98 -0.75 4.34 4.79 2b78A1 ALA 96 HB3 -0.23 -0.03 0.02 -0.04 1.41 1.12 2b78A1 TYR 97 H -0.50 0.52 0.28 -0.55 8.29 8.04 2b78A1 TYR 97 HA -0.17 -0.00 0.48 -0.75 4.56 4.11 2b78A1 TYR 97 HB2 -0.40 -0.09 0.09 -0.04 3.06 2.62 2b78A1 TYR 97 HB3 -0.10 0.11 -0.14 -0.04 2.98 2.80 2b78A1 TYR 97 HD2 -0.23 0.04 -0.43 -0.04 7.15 6.49 2b78A1 TYR 97 HE2 0.05 0.11 -0.17 -0.04 6.85 6.79 2b78A1 ARG 98 H -0.20 0.08 0.07 -0.55 8.46 7.84 2b78A1 ARG 98 HA -0.41 0.07 0.90 -0.75 4.34 4.14 2b78A1 ARG 98 HB2 -1.12 -0.11 -0.04 -0.04 1.90 0.58 2b78A1 ARG 98 HB3 -0.77 -0.02 -0.17 -0.04 1.80 0.79 2b78A1 ARG 98 HG2 -0.39 0.15 -0.36 -0.04 1.67 1.02 2b78A1 ARG 98 HG3 -0.37 0.07 0.02 -0.04 1.67 1.35 2b78A1 ARG 98 HD2 -1.19 -0.07 -0.06 -0.04 3.22 1.86 2b78A1 ARG 98 HD3 -0.33 0.05 -0.06 -0.04 3.22 2.84 2b78A1 LEU 99 H -0.30 0.57 0.48 -0.55 8.37 8.58 2b78A1 LEU 99 HA -0.00 0.17 0.69 -0.75 4.35 4.45 2b78A1 LEU 99 HB2 -0.22 -0.01 -0.02 -0.04 1.64 1.35 2b78A1 LEU 99 HB3 -0.04 0.02 -0.02 -0.04 1.64 1.56 2b78A1 LEU 99 HG -0.44 -0.08 -0.12 -0.04 1.64 0.95 2b78A1 LEU 99 HD13 -0.47 0.00 -0.16 -0.04 0.93 0.26 2b78A1 LEU 99 HD23 -0.13 0.02 -0.13 -0.04 0.89 0.61 2b78A1 PHE 100 H -0.07 0.28 0.24 -0.55 8.34 8.24 2b78A1 PHE 100 HA 0.04 0.19 0.73 -0.75 4.62 4.83 2b78A1 PHE 100 HB2 0.10 0.06 -0.27 -0.04 3.15 3.00 2b78A1 PHE 100 HB3 -0.02 -0.17 -0.01 -0.04 3.06 2.82 2b78A1 PHE 100 HD2 0.26 0.05 -0.12 -0.04 7.28 7.43 2b78A1 PHE 100 HE2 0.21 0.13 -0.07 -0.04 7.38 7.61 2b78A1 PHE 100 HZ 0.16 0.09 -0.17 -0.04 7.32 7.36 2b78A1 ASN 101 H -0.45 0.23 -0.01 -0.55 8.53 7.75 2b78A1 ASN 101 HA -0.08 0.14 1.10 -0.75 4.76 5.16 2b78A1 ASN 101 HB2 -0.21 0.06 -0.07 -0.04 2.88 2.63 2b78A1 ASN 101 HB3 -0.13 0.09 0.13 -0.04 2.79 2.84 2b78A1 ASN 101 HD21 0.17 -0.06 -0.09 -0.04 7.03 7.01 2b78A1 ASN 101 HD22 0.02 0.53 -0.30 -0.04 7.74 7.95 2b78A1 GLN 102 H 0.04 0.66 0.15 -0.55 8.47 8.78 2b78A1 GLN 102 HA -0.08 0.34 0.36 -0.75 4.36 4.23 2b78A1 GLN 102 HB2 -0.21 0.11 -0.05 -0.04 2.15 1.97 2b78A1 GLN 102 HB3 -0.61 -0.17 0.23 -0.04 2.02 1.43 2b78A1 GLN 102 HG2 -0.26 0.09 -0.08 -0.04 2.40 2.11 2b78A1 GLN 102 HG3 -0.25 0.06 -0.16 -0.04 2.39 2.00 2b78A1 GLN 102 HE21 -0.45 0.04 -0.03 -0.04 6.97 6.49 2b78A1 GLN 102 HE22 -0.46 0.05 -0.06 -0.04 7.69 7.18 2b78A1 ASP 103 H -0.38 0.12 0.16 -0.55 8.40 7.76 2b78A1 ASP 103 HA -0.17 0.02 0.39 -0.75 4.63 4.11 2b78A1 ASP 103 HB2 0.08 0.07 0.14 -0.04 2.71 2.96 2b78A1 ASP 103 HB3 -0.10 -0.05 0.10 -0.04 2.70 2.61 2b78A1 GLY 104 H -0.13 0.50 -0.20 -0.55 8.43 8.05 2b78A1 GLY 104 HA2 -0.05 -0.01 -0.08 -0.51 4.01 3.35 2b78A1 GLY 104 HA3 -0.09 0.35 -0.09 -0.51 4.01 3.66 2b78A1 ASP 105 H -0.31 0.32 -0.62 -0.55 8.40 7.23 2b78A1 ASP 105 HA -0.19 0.26 0.81 -0.75 4.63 4.76 2b78A1 ASP 105 HB2 -1.67 -0.08 -0.04 -0.04 2.71 0.88 2b78A1 ASP 105 HB3 -0.75 0.07 0.17 -0.04 2.70 2.14 2b78A1 SER 106 H -0.09 0.32 -0.44 -0.55 8.46 7.70 2b78A1 SER 106 HA 0.01 0.00 0.32 -0.75 4.49 4.07 2b78A1 SER 106 HB2 0.02 0.18 -0.15 -0.04 3.95 3.96 2b78A1 SER 106 HB3 0.07 0.03 0.24 -0.04 3.93 4.23 2b78A1 PHE 107 H 0.08 0.42 -0.40 -0.55 8.34 7.90 2b78A1 PHE 107 HA 0.12 0.14 0.46 -0.75 4.62 4.59 2b78A1 PHE 107 HB2 0.32 0.15 -0.24 -0.04 3.15 3.34 2b78A1 PHE 107 HB3 0.49 -0.07 0.03 -0.04 3.06 3.47 2b78A1 PHE 107 HD2 0.31 0.05 -0.04 -0.04 7.28 7.55 2b78A1 PHE 107 HE2 0.32 -0.06 -0.10 -0.04 7.38 7.50 2b78A1 PHE 107 HZ 0.42 -0.07 -0.11 -0.04 7.32 7.53 2b78A1 GLY 108 H -0.64 0.21 -0.11 -0.55 8.43 7.34 2b78A1 GLY 108 HA2 -1.08 -0.17 0.36 -0.51 4.01 2.61 2b78A1 GLY 108 HA3 -3.26 0.05 0.24 -0.51 4.01 0.53 2b78A1 GLY 109 H -0.55 0.09 0.12 -0.55 8.43 7.55 2b78A1 GLY 109 HA2 0.23 -0.01 0.29 -0.51 4.01 4.01 2b78A1 GLY 109 HA3 0.22 0.17 0.63 -0.51 4.01 4.52 2b78A1 VAL 110 H 0.07 0.24 -0.14 -0.55 8.24 7.85 2b78A1 VAL 110 HA 0.29 0.35 1.16 -0.75 4.13 5.18 2b78A1 VAL 110 HB 0.42 0.08 -0.03 -0.04 2.12 2.55 2b78A1 VAL 110 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 2b78A1 VAL 110 HG23 0.63 -0.01 -0.26 -0.04 0.95 1.27 2b78A1 THR 111 H 0.07 0.50 0.39 -0.55 8.28 8.69 2b78A1 THR 111 HA 0.11 0.26 0.86 -0.75 4.39 4.87 2b78A1 THR 111 HB -0.04 0.08 0.18 -0.04 4.32 4.50 2b78A1 THR 111 HG23 -0.06 -0.05 -0.11 -0.04 1.22 0.96 2b78A1 ILE 112 H -0.11 0.50 0.36 -0.55 8.25 8.45 2b78A1 ILE 112 HA -0.54 0.35 1.03 -0.75 4.18 4.26 2b78A1 ILE 112 HB -0.35 -0.07 0.06 -0.04 1.89 1.48 2b78A1 ILE 112 HG12 -1.06 0.04 -0.08 -0.04 1.49 0.35 2b78A1 ILE 112 HG13 -0.30 -0.15 -0.61 -0.04 1.21 0.12 2b78A1 ILE 112 HG23 -1.30 0.02 -0.16 -0.04 0.93 -0.56 2b78A1 ILE 112 HD13 -0.78 0.02 -0.14 -0.04 0.88 -0.06 2b78A1 ASP 113 H -0.36 0.70 0.37 -0.55 8.40 8.56 2b78A1 ASP 113 HA -0.37 0.07 1.19 -0.75 4.63 4.75 2b78A1 ASP 113 HB2 -0.02 0.02 0.03 -0.04 2.71 2.70 2b78A1 ASP 113 HB3 -0.34 0.08 -0.05 -0.04 2.70 2.35 2b78A1 CYS 114 H -0.52 0.66 0.38 -0.55 8.50 8.47 2b78A1 CYS 114 HA -0.37 0.22 1.09 -0.75 4.58 4.77 2b78A1 CYS 114 HB2 -0.17 0.15 0.02 -0.04 2.97 2.92 2b78A1 CYS 114 HB3 -0.44 -0.06 -0.04 -0.04 2.97 2.40 2b78A1 TYR 115 H 0.10 0.93 0.14 -0.55 8.29 8.91 2b78A1 TYR 115 HA 0.05 0.06 0.84 -0.75 4.56 4.76 2b78A1 TYR 115 HB2 0.16 0.03 -0.02 -0.04 3.06 3.18 2b78A1 TYR 115 HB3 0.32 -0.01 -0.04 -0.04 2.98 3.22 2b78A1 TYR 115 HD2 -0.10 0.02 -0.28 -0.04 7.15 6.75 2b78A1 TYR 115 HE2 -0.18 -0.03 -0.17 -0.04 6.85 6.42 2b78A1 GLY 116 H 0.14 0.68 0.12 -0.55 8.43 8.82 2b78A1 GLY 116 HA2 0.17 0.07 0.40 -0.51 4.01 4.14 2b78A1 GLY 116 HA3 0.23 -0.00 0.54 -0.51 4.01 4.26 2b78A1 ASP 117 H 0.06 0.13 0.25 -0.55 8.40 8.30 2b78A1 ASP 117 HA 0.08 0.22 0.72 -0.75 4.63 4.90 2b78A1 ASP 117 HB2 -0.35 0.00 0.12 -0.04 2.71 2.45 2b78A1 ASP 117 HB3 -0.33 -0.07 0.23 -0.04 2.70 2.49 2b78A1 PHE 118 H 0.23 0.41 -0.24 -0.55 8.34 8.19 2b78A1 PHE 118 HA 0.05 0.24 1.03 -0.75 4.62 5.20 2b78A1 PHE 118 HB2 0.06 0.03 -0.01 -0.04 3.15 3.18 2b78A1 PHE 118 HB3 0.11 0.04 -0.07 -0.04 3.06 3.10 2b78A1 PHE 118 HD2 -0.12 -0.00 -0.16 -0.04 7.28 6.96 2b78A1 PHE 118 HE2 -0.09 0.07 -0.34 -0.04 7.38 6.97 2b78A1 PHE 118 HZ -0.03 0.11 -0.18 -0.04 7.32 7.18 2b78A1 VAL 119 H -0.05 0.51 0.42 -0.55 8.24 8.57 2b78A1 VAL 119 HA -0.36 0.23 1.18 -0.75 4.13 4.43 2b78A1 VAL 119 HB -0.75 -0.03 0.06 -0.04 2.12 1.36 2b78A1 VAL 119 HG13 -1.48 0.00 -0.14 -0.04 0.97 -0.69 2b78A1 VAL 119 HG23 -0.21 0.03 0.02 -0.04 0.95 0.75 2b78A1 LEU 120 H -0.32 0.70 0.34 -0.55 8.37 8.54 2b78A1 LEU 120 HA -0.04 0.26 1.03 -0.75 4.35 4.84 2b78A1 LEU 120 HB2 -0.04 0.02 -0.17 -0.04 1.64 1.40 2b78A1 LEU 120 HB3 -0.02 -0.13 0.08 -0.04 1.64 1.54 2b78A1 LEU 120 HG -0.11 0.01 -0.35 -0.04 1.64 1.16 2b78A1 LEU 120 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.69 2b78A1 LEU 120 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 2b78A1 PHE 121 H 0.04 0.75 0.43 -0.55 8.34 9.01 2b78A1 PHE 121 HA -0.51 0.17 0.91 -0.75 4.62 4.43 2b78A1 PHE 121 HB2 -0.38 0.05 0.20 -0.04 3.15 2.97 2b78A1 PHE 121 HB3 -1.29 -0.02 -0.00 -0.04 3.06 1.71 2b78A1 PHE 121 HD2 -0.51 0.05 -0.04 -0.04 7.28 6.73 2b78A1 PHE 121 HE2 -0.35 0.02 -0.13 -0.04 7.38 6.88 2b78A1 PHE 121 HZ -0.70 0.04 -0.08 -0.04 7.32 6.54 2b78A1 SER 122 H -0.44 0.58 0.40 -0.55 8.46 8.46 2b78A1 SER 122 HA -0.31 0.22 1.07 -0.75 4.49 4.71 2b78A1 SER 122 HB2 0.07 -0.09 0.13 -0.04 3.95 4.02 2b78A1 SER 122 HB3 -0.16 -0.00 -0.03 -0.04 3.93 3.70 2b78A1 TRP 123 H -0.03 0.70 0.34 -0.55 7.97 8.43 2b78A1 TRP 123 HA 0.32 0.22 1.00 -0.75 4.62 5.40 2b78A1 TRP 123 HB2 0.37 -0.04 0.20 -0.04 3.23 3.72 2b78A1 TRP 123 HB3 0.37 -0.03 0.03 -0.04 3.23 3.55 2b78A1 TRP 123 HD1 0.24 0.04 -0.13 -0.04 7.22 7.33 2b78A1 TRP 123 HE1 0.08 0.03 -0.13 -0.04 10.20 10.15 2b78A1 TRP 123 HE3 0.20 -0.01 -0.10 -0.04 7.59 7.64 2b78A1 TRP 123 HZ2 -0.37 0.03 -0.09 -0.04 7.44 6.98 2b78A1 TRP 123 HZ3 0.08 -0.01 -0.11 -0.04 7.13 7.04 2b78A1 TRP 123 HH2 -0.12 -0.00 -0.08 -0.04 7.19 6.94 2b78A1 TYR 124 H 0.69 0.66 0.29 -0.55 8.29 9.39 2b78A1 TYR 124 HA 0.33 0.19 0.66 -0.75 4.56 4.99 2b78A1 TYR 124 HB2 0.27 -0.06 0.09 -0.04 3.06 3.32 2b78A1 TYR 124 HB3 0.26 -0.01 0.12 -0.04 2.98 3.30 2b78A1 TYR 124 HD2 0.16 0.12 -0.11 -0.04 7.15 7.28 2b78A1 TYR 124 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 2b78A1 ASN 125 H 0.33 0.17 -0.04 -0.55 8.53 8.44 2b78A1 ASN 125 HA -0.10 0.27 0.56 -0.75 4.76 4.74 2b78A1 ASN 125 HB2 0.14 -0.05 -0.00 -0.04 2.88 2.92 2b78A1 ASN 125 HB3 0.28 0.21 -0.26 -0.04 2.79 2.97 2b78A1 ASN 125 HD21 0.64 0.08 -0.12 -0.04 7.03 7.58 2b78A1 ASN 125 HD22 0.53 0.05 -0.24 -0.04 7.74 8.05 2b78A1 SER 126 H -0.39 0.26 0.15 -0.55 8.46 7.93 2b78A1 SER 126 HA -0.80 0.12 0.40 -0.75 4.49 3.46 2b78A1 SER 126 HB2 -0.06 0.07 0.07 -0.04 3.95 3.98 2b78A1 SER 126 HB3 -0.26 0.09 0.13 -0.04 3.93 3.84 2b78A1 PHE 127 H 0.12 0.06 -0.19 -0.55 8.34 7.78 2b78A1 PHE 127 HA -0.07 0.16 0.43 -0.75 4.62 4.38 2b78A1 PHE 127 HB2 0.01 0.06 0.10 -0.04 3.15 3.28 2b78A1 PHE 127 HB3 -0.11 -0.06 -0.03 -0.04 3.06 2.82 2b78A1 PHE 127 HD2 -0.60 0.02 -0.19 -0.04 7.28 6.47 2b78A1 PHE 127 HE2 -0.10 0.04 -0.12 -0.04 7.38 7.16 2b78A1 PHE 127 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2b78A1 VAL 128 H 0.08 0.10 -0.17 -0.55 8.24 7.70 2b78A1 VAL 128 HA -0.26 0.09 0.29 -0.75 4.13 3.50 2b78A1 VAL 128 HB 0.33 0.04 -0.08 -0.04 2.12 2.37 2b78A1 VAL 128 HG13 0.29 -0.00 -0.08 -0.04 0.97 1.13 2b78A1 VAL 128 HG23 0.40 0.05 -0.00 -0.04 0.95 1.36 2b78A1 TYR 129 H -0.05 0.24 -0.44 -0.55 8.29 7.49 2b78A1 TYR 129 HA -0.90 0.03 0.35 -0.75 4.56 3.29 2b78A1 TYR 129 HB2 0.02 -0.00 0.04 -0.04 3.06 3.08 2b78A1 TYR 129 HB3 -0.17 0.12 0.11 -0.04 2.98 2.99 2b78A1 TYR 129 HD2 -0.30 -0.01 -0.06 -0.04 7.15 6.73 2b78A1 TYR 129 HE2 0.01 0.02 -0.08 -0.04 6.85 6.75 2b78A1 GLN 130 H -0.24 0.48 -0.15 -0.55 8.47 8.02 2b78A1 GLN 130 HA -0.35 0.05 0.45 -0.75 4.36 3.76 2b78A1 GLN 130 HB2 -0.16 -0.04 0.12 -0.04 2.15 2.02 2b78A1 GLN 130 HB3 -0.11 0.02 0.15 -0.04 2.02 2.03 2b78A1 GLN 130 HG2 -0.41 0.27 0.31 -0.04 2.40 2.53 2b78A1 GLN 130 HG3 -0.43 -0.04 -0.11 -0.04 2.39 1.76 2b78A1 GLN 130 HE21 0.10 0.05 0.01 -0.04 6.97 7.08 2b78A1 GLN 130 HE22 -0.11 -0.03 -0.04 -0.04 7.69 7.47 2b78A1 ILE 131 H -0.51 0.36 -0.37 -0.55 8.25 7.18 2b78A1 ILE 131 HA -0.29 0.19 0.94 -0.75 4.18 4.26 2b78A1 ILE 131 HB -0.20 -0.09 0.19 -0.04 1.89 1.75 2b78A1 ILE 131 HG12 -0.65 0.16 0.02 -0.04 1.49 0.98 2b78A1 ILE 131 HG13 -0.35 0.06 -0.18 -0.04 1.21 0.70 2b78A1 ILE 131 HG23 -0.43 0.02 -0.05 -0.04 0.93 0.42 2b78A1 ILE 131 HD13 0.00 -0.02 -0.06 -0.04 0.88 0.76 2b78A1 ARG 132 H -0.61 0.47 -0.41 -0.55 8.46 7.36 2b78A1 ARG 132 HA -0.56 0.02 0.39 -0.75 4.34 3.43 2b78A1 ARG 132 HB2 -1.29 -0.09 0.06 -0.04 1.90 0.54 2b78A1 ARG 132 HB3 -1.53 0.12 0.14 -0.04 1.80 0.49 2b78A1 ARG 132 HG2 -0.73 0.11 0.05 -0.04 1.67 1.06 2b78A1 ARG 132 HG3 -0.50 -0.06 -0.20 -0.04 1.67 0.87 2b78A1 ARG 132 HD2 -1.41 -0.09 -0.03 -0.04 3.22 1.65 2b78A1 ARG 132 HD3 -1.53 0.10 0.06 -0.04 3.22 1.81 2b78A1 ASP 133 H -0.30 0.20 -0.27 -0.55 8.40 7.48 2b78A1 ASP 133 HA -0.17 0.12 0.41 -0.75 4.63 4.23 2b78A1 ASP 133 HB2 -0.15 -0.00 0.07 -0.04 2.71 2.58 2b78A1 ASP 133 HB3 -0.11 0.02 -0.03 -0.04 2.70 2.54 2b78A1 GLU 134 H -0.15 0.23 -0.15 -0.55 8.60 7.98 2b78A1 GLU 134 HA -0.02 0.07 0.50 -0.75 4.29 4.08 2b78A1 GLU 134 HB2 0.10 -0.08 -0.06 -0.04 2.09 2.01 2b78A1 GLU 134 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2b78A1 GLU 134 HG2 -0.13 0.03 0.12 -0.04 2.34 2.32 2b78A1 GLU 134 HG3 -0.08 0.05 -0.00 -0.04 2.34 2.26 2b78A1 ILE 135 H -0.28 0.31 -0.21 -0.55 8.25 7.52 2b78A1 ILE 135 HA -0.47 0.02 0.32 -0.75 4.18 3.29 2b78A1 ILE 135 HB -0.14 0.09 0.10 -0.04 1.89 1.90 2b78A1 ILE 135 HG12 -2.17 -0.04 -0.05 -0.04 1.49 -0.81 2b78A1 ILE 135 HG13 -0.71 0.14 0.01 -0.04 1.21 0.61 2b78A1 ILE 135 HG23 0.28 -0.00 -0.20 -0.04 0.93 0.96 2b78A1 ILE 135 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 2b78A1 VAL 136 H -0.07 0.65 -0.15 -0.55 8.24 8.12 2b78A1 VAL 136 HA 0.09 0.02 0.36 -0.75 4.13 3.84 2b78A1 VAL 136 HB -0.09 0.07 0.10 -0.04 2.12 2.16 2b78A1 VAL 136 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 2b78A1 VAL 136 HG23 -0.36 0.05 -0.01 -0.04 0.95 0.59 2b78A1 ALA 137 H -0.01 0.53 -0.18 -0.55 8.40 8.19 2b78A1 ALA 137 HA -0.02 0.03 0.35 -0.75 4.34 3.94 2b78A1 ALA 137 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2b78A1 ALA 138 H 0.14 0.57 -0.24 -0.55 8.40 8.32 2b78A1 ALA 138 HA 0.15 -0.01 0.40 -0.75 4.34 4.12 2b78A1 ALA 138 HB3 0.33 0.02 -0.01 -0.04 1.41 1.70 2b78A1 PHE 139 H 0.39 0.46 -0.22 -0.55 8.34 8.41 2b78A1 PHE 139 HA -0.03 0.00 0.38 -0.75 4.62 4.22 2b78A1 PHE 139 HB2 -0.32 -0.01 0.04 -0.04 3.15 2.83 2b78A1 PHE 139 HB3 0.19 0.10 0.12 -0.04 3.06 3.43 2b78A1 PHE 139 HD2 -0.53 0.03 -0.19 -0.04 7.28 6.55 2b78A1 PHE 139 HE2 -0.23 0.02 -0.11 -0.04 7.38 7.02 2b78A1 PHE 139 HZ -0.66 -0.00 -0.11 -0.04 7.32 6.51 2b78A1 ARG 140 H 0.20 0.65 -0.10 -0.55 8.46 8.65 2b78A1 ARG 140 HA 0.12 0.13 0.21 -0.75 4.34 4.05 2b78A1 ARG 140 HB2 -0.06 0.06 0.04 -0.04 1.90 1.90 2b78A1 ARG 140 HB3 -0.11 -0.01 -0.03 -0.04 1.80 1.61 2b78A1 ARG 140 HG2 -0.38 0.01 -0.06 -0.04 1.67 1.20 2b78A1 ARG 140 HG3 -0.08 0.12 -0.03 -0.04 1.67 1.65 2b78A1 ARG 140 HD2 -1.11 -0.07 -0.12 -0.04 3.22 1.87 2b78A1 ARG 140 HD3 -0.35 -0.02 -0.09 -0.04 3.22 2.72 2b78A1 GLN 141 H 0.03 0.28 -0.51 -0.55 8.47 7.73 2b78A1 GLN 141 HA -0.03 0.05 0.44 -0.75 4.36 4.08 2b78A1 GLN 141 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2b78A1 GLN 141 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 2b78A1 GLN 141 HG2 -0.03 0.04 -0.24 -0.04 2.40 2.12 2b78A1 GLN 141 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.33 2b78A1 GLN 141 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 2b78A1 GLN 141 HE22 -0.02 0.04 -0.07 -0.04 7.69 7.60 2b78A1 VAL 142 H -0.05 0.33 -0.14 -0.55 8.24 7.83 2b78A1 VAL 142 HA -0.16 0.03 0.47 -0.75 4.13 3.71 2b78A1 VAL 142 HB -0.15 0.05 0.09 -0.04 2.12 2.07 2b78A1 VAL 142 HG13 -0.36 -0.02 -0.22 -0.04 0.97 0.34 2b78A1 VAL 142 HG23 0.06 0.02 0.05 -0.04 0.95 1.04 2b78A1 TYR 143 H -0.23 0.66 -0.20 -0.55 8.29 7.97 2b78A1 TYR 143 HA -0.18 0.13 0.78 -0.75 4.56 4.54 2b78A1 TYR 143 HB2 -1.01 0.05 0.06 -0.04 3.06 2.13 2b78A1 TYR 143 HB3 0.08 -0.09 0.07 -0.04 2.98 3.00 2b78A1 TYR 143 HD2 -0.64 -0.01 -0.06 -0.04 7.15 6.40 2b78A1 TYR 143 HE2 0.06 0.00 -0.06 -0.04 6.85 6.82 2b78A1 PRO 144 HA 0.03 0.17 0.58 -0.51 4.44 4.70 2b78A1 PRO 144 HB2 -0.03 -0.07 0.04 -0.04 2.28 2.18 2b78A1 PRO 144 HB3 -0.04 0.12 0.12 -0.04 2.02 2.18 2b78A1 PRO 144 HG2 -0.06 -0.05 -0.02 -0.04 2.03 1.85 2b78A1 PRO 144 HG3 -0.07 0.02 0.01 -0.04 2.03 1.95 2b78A1 PRO 144 HD2 -0.12 0.10 -0.02 -0.04 3.68 3.60 2b78A1 PRO 144 HD3 -0.11 0.36 -0.53 -0.04 3.65 3.33 2b78A1 ASN 145 H -0.08 0.07 -0.30 -0.55 8.53 7.68 2b78A1 ASN 145 HA -0.04 0.24 0.71 -0.75 4.76 4.91 2b78A1 ASN 145 HB2 -0.20 0.01 -0.01 -0.04 2.88 2.64 2b78A1 ASN 145 HB3 -0.12 -0.01 0.12 -0.04 2.79 2.73 2b78A1 ASN 145 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 2b78A1 ASN 145 HD22 -0.10 0.02 -0.01 -0.04 7.74 7.60 2b78A1 PHE 146 H 0.15 0.18 -0.28 -0.55 8.34 7.84 2b78A1 PHE 146 HA -0.04 0.11 0.62 -0.75 4.62 4.55 2b78A1 PHE 146 HB2 0.20 0.03 0.01 -0.04 3.15 3.35 2b78A1 PHE 146 HB3 0.04 0.01 0.03 -0.04 3.06 3.11 2b78A1 PHE 146 HD2 0.07 0.10 -0.21 -0.04 7.28 7.21 2b78A1 PHE 146 HE2 -0.23 0.08 -0.10 -0.04 7.38 7.08 2b78A1 PHE 146 HZ -0.18 -0.03 -0.10 -0.04 7.32 6.98 2b78A1 LEU 147 H -0.12 0.58 0.38 -0.55 8.37 8.66 2b78A1 LEU 147 HA -0.01 0.10 0.57 -0.75 4.35 4.26 2b78A1 LEU 147 HB2 -0.92 0.01 0.05 -0.04 1.64 0.74 2b78A1 LEU 147 HB3 -0.18 -0.09 0.08 -0.04 1.64 1.42 2b78A1 LEU 147 HG -0.23 0.07 0.18 -0.04 1.64 1.61 2b78A1 LEU 147 HD13 -0.21 -0.03 0.03 -0.04 0.93 0.68 2b78A1 LEU 147 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 2b78A1 GLY 148 H -0.07 0.28 0.15 -0.55 8.43 8.25 2b78A1 GLY 148 HA2 0.19 0.10 0.57 -0.51 4.01 4.36 2b78A1 GLY 148 HA3 0.43 0.26 0.37 -0.51 4.01 4.56 2b78A1 ALA 149 H -0.30 0.64 0.40 -0.55 8.40 8.59 2b78A1 ALA 149 HA -0.07 0.21 0.96 -0.75 4.34 4.69 2b78A1 ALA 149 HB3 -0.86 -0.00 -0.03 -0.04 1.41 0.47 2b78A1 TYR 150 H 0.07 0.62 0.48 -0.55 8.29 8.91 2b78A1 TYR 150 HA -0.05 0.10 1.06 -0.75 4.56 4.92 2b78A1 TYR 150 HB2 -0.06 -0.00 0.10 -0.04 3.06 3.06 2b78A1 TYR 150 HB3 -0.03 0.11 0.11 -0.04 2.98 3.13 2b78A1 TYR 150 HD2 0.01 0.03 -0.27 -0.04 7.15 6.88 2b78A1 TYR 150 HE2 -0.14 -0.00 -0.10 -0.04 6.85 6.57 2b78A1 GLU 151 H 0.14 0.58 0.39 -0.55 8.60 9.15 2b78A1 GLU 151 HA -0.00 0.30 1.06 -0.75 4.29 4.90 2b78A1 GLU 151 HB2 0.28 -0.01 -0.02 -0.04 2.09 2.29 2b78A1 GLU 151 HB3 0.16 -0.04 -0.19 -0.04 1.99 1.87 2b78A1 GLU 151 HG2 0.13 0.11 -0.04 -0.04 2.34 2.50 2b78A1 GLU 151 HG3 0.24 -0.02 -0.29 -0.04 2.34 2.23 2b78A1 LYS 152 H -0.12 0.61 0.47 -0.55 8.42 8.83 2b78A1 LYS 152 HA -0.00 0.42 1.16 -0.75 4.32 5.14 2b78A1 LYS 152 HB2 -0.11 -0.15 0.16 -0.04 1.87 1.72 2b78A1 LYS 152 HB3 -0.08 0.01 0.04 -0.04 1.79 1.72 2b78A1 LYS 152 HG2 -0.07 -0.05 -0.14 -0.04 1.46 1.15 2b78A1 LYS 152 HG3 -0.08 0.02 -0.03 -0.04 1.46 1.33 2b78A1 LYS 152 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2b78A1 LYS 152 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.62 2b78A1 LYS 152 HE2 -0.10 -0.06 -0.15 -0.04 2.99 2.63 2b78A1 LYS 152 HE3 -0.10 0.01 -0.30 -0.04 2.99 2.56 2b78A1 ILE 153 H -0.05 0.76 0.34 -0.55 8.25 8.75 2b78A1 ILE 153 HA 0.04 0.05 0.85 -0.75 4.18 4.37 2b78A1 ILE 153 HB -0.26 0.06 0.36 -0.04 1.89 2.00 2b78A1 ILE 153 HG12 -0.04 0.03 -0.18 -0.04 1.49 1.26 2b78A1 ILE 153 HG13 -0.31 0.10 -0.06 -0.04 1.21 0.90 2b78A1 ILE 153 HG23 -1.08 -0.07 -0.09 -0.04 0.93 -0.36 2b78A1 ILE 153 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 2b78A1 ARG 154 H 0.06 0.76 0.23 -0.55 8.46 8.95 2b78A1 ARG 154 HA -0.12 0.17 0.86 -0.75 4.34 4.50 2b78A1 ARG 154 HB2 -0.40 0.02 0.01 -0.04 1.90 1.49 2b78A1 ARG 154 HB3 -0.30 -0.04 0.15 -0.04 1.80 1.56 2b78A1 ARG 154 HG2 -0.21 -0.03 -0.42 -0.04 1.67 0.96 2b78A1 ARG 154 HG3 -0.70 -0.07 -0.20 -0.04 1.67 0.66 2b78A1 ARG 154 HD2 -0.14 0.04 -0.10 -0.04 3.22 2.98 2b78A1 ARG 154 HD3 -0.17 0.03 -0.10 -0.04 3.22 2.94 2b78A1 PHE 155 H -0.45 0.14 -0.35 -0.55 8.34 7.12 2b78A1 PHE 155 HA 0.04 0.19 0.51 -0.75 4.62 4.61 2b78A1 PHE 155 HB2 0.07 -0.01 0.03 -0.04 3.15 3.20 2b78A1 PHE 155 HB3 0.10 0.22 -0.43 -0.04 3.06 2.91 2b78A1 PHE 155 HD2 0.06 0.09 -0.23 -0.04 7.28 7.16 2b78A1 PHE 155 HE2 -0.05 0.03 -0.08 -0.04 7.38 7.23 2b78A1 PHE 155 HZ -0.70 0.05 -0.09 -0.04 7.32 6.54 2b78A1 ASN 160 HA -0.03 -0.11 0.26 -0.75 4.76 4.13 2b78A1 ASN 160 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.83 2b78A1 ASN 160 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 2b78A1 ASN 160 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 2b78A1 ASN 160 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 2b78A1 VAL 161 H -0.03 0.03 0.18 -0.55 8.24 7.86 2b78A1 VAL 161 HA -0.11 0.26 1.15 -0.75 4.13 4.68 2b78A1 VAL 161 HB -0.06 0.02 0.13 -0.04 2.12 2.17 2b78A1 VAL 161 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 2b78A1 VAL 161 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.84 2b78A1 SER 162 H 0.00 0.07 0.14 -0.55 8.46 8.12 2b78A1 SER 162 HA 0.04 0.45 1.11 -0.75 4.49 5.33 2b78A1 SER 162 HB2 0.00 0.11 -0.21 -0.04 3.95 3.81 2b78A1 SER 162 HB3 0.02 -0.12 -0.04 -0.04 3.93 3.75 2b78A1 ALA 163 H 0.12 0.51 0.34 -0.55 8.40 8.82 2b78A1 ALA 163 HA 0.13 0.05 0.62 -0.75 4.34 4.39 2b78A1 ALA 163 HB3 0.08 0.04 -0.09 -0.04 1.41 1.40 2b78A1 HIS 164 H 0.16 0.11 0.18 -0.55 8.41 8.32 2b78A1 HIS 164 HA -0.72 0.07 0.66 -0.75 4.63 3.88 2b78A1 HIS 164 HB2 -0.08 -0.04 0.12 -0.04 3.26 3.22 2b78A1 HIS 164 HB3 -0.08 -0.02 0.12 -0.04 3.20 3.18 2b78A1 HIS 164 HD2 -0.07 -0.05 -0.18 -0.04 6.97 6.63 2b78A1 HIS 164 HE1 -0.16 0.36 -0.26 -0.04 7.75 7.65 2b78A1 LEU 165 H -0.78 0.79 0.48 -0.55 8.37 8.31 2b78A1 LEU 165 HA -0.20 0.17 0.90 -0.75 4.35 4.46 2b78A1 LEU 165 HB2 -0.15 -0.05 -0.26 -0.04 1.64 1.14 2b78A1 LEU 165 HB3 -0.40 -0.04 -0.23 -0.04 1.64 0.93 2b78A1 LEU 165 HG -0.04 0.01 -0.32 -0.04 1.64 1.24 2b78A1 LEU 165 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.79 2b78A1 LEU 165 HD23 -0.37 -0.02 -0.16 -0.04 0.89 0.31 2b78A1 TYR 166 H -0.71 0.33 0.30 -0.55 8.29 7.65 2b78A1 TYR 166 HA -0.21 0.13 0.46 -0.75 4.56 4.19 2b78A1 TYR 166 HB2 -0.05 -0.03 0.12 -0.04 3.06 3.05 2b78A1 TYR 166 HB3 -0.13 0.10 -0.19 -0.04 2.98 2.73 2b78A1 TYR 166 HD2 -0.05 0.03 -0.42 -0.04 7.15 6.68 2b78A1 TYR 166 HE2 0.12 0.04 -0.20 -0.04 6.85 6.77 2b78A1 GLY 167 H 0.21 0.08 0.14 -0.55 8.43 8.31 2b78A1 GLY 167 HA2 0.20 0.01 0.37 -0.51 4.01 4.08 2b78A1 GLY 167 HA3 0.30 0.17 0.57 -0.51 4.01 4.54 2b78A1 GLN 168 H 0.20 0.77 0.45 -0.55 8.47 9.35 2b78A1 GLN 168 HA 0.12 -0.00 0.51 -0.75 4.36 4.24 2b78A1 GLN 168 HB2 0.21 0.08 0.00 -0.04 2.15 2.40 2b78A1 GLN 168 HB3 0.22 0.08 0.04 -0.04 2.02 2.33 2b78A1 GLN 168 HG2 0.09 -0.06 0.08 -0.04 2.40 2.46 2b78A1 GLN 168 HG3 0.09 -0.00 0.11 -0.04 2.39 2.55 2b78A1 GLN 168 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 2b78A1 GLN 168 HE22 0.04 0.01 0.06 -0.04 7.69 7.76 2b78A1 GLU 169 H 0.02 0.07 0.15 -0.55 8.60 8.30 2b78A1 GLU 169 HA -0.24 0.10 0.63 -0.75 4.29 4.02 2b78A1 GLU 169 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.00 2b78A1 GLU 169 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.93 2b78A1 GLU 169 HG2 -0.53 0.05 -0.06 -0.04 2.34 1.75 2b78A1 GLU 169 HG3 -0.17 -0.02 0.00 -0.04 2.34 2.11 2b78A1 ALA 170 H 0.02 0.10 0.06 -0.55 8.40 8.03 2b78A1 ALA 170 HA -0.56 0.19 0.71 -0.75 4.34 3.93 2b78A1 ALA 170 HB3 -1.25 -0.00 -0.07 -0.04 1.41 0.05 2b78A1 PRO 171 HA -0.01 0.03 0.42 -0.51 4.44 4.37 2b78A1 PRO 171 HB2 0.17 0.10 -0.15 -0.04 2.28 2.36 2b78A1 PRO 171 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2b78A1 PRO 171 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 2b78A1 PRO 171 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2b78A1 PRO 171 HD2 -0.33 0.08 0.09 -0.04 3.68 3.48 2b78A1 PRO 171 HD3 -0.12 0.17 0.16 -0.04 3.65 3.81 2b78A1 GLU 172 H -0.01 0.12 0.15 -0.55 8.60 8.32 2b78A1 GLU 172 HA -0.05 0.02 0.32 -0.75 4.29 3.82 2b78A1 GLU 172 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2b78A1 GLU 172 HB3 -0.06 -0.01 -0.00 -0.04 1.99 1.87 2b78A1 GLU 172 HG2 -0.03 0.01 0.08 -0.04 2.34 2.37 2b78A1 GLU 172 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 2b78A1 GLN 173 H 0.05 0.11 -0.30 -0.55 8.47 7.79 2b78A1 GLN 173 HA -0.04 0.36 0.89 -0.75 4.36 4.81 2b78A1 GLN 173 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.98 2b78A1 GLN 173 HB3 -0.01 0.03 -0.09 -0.04 2.02 1.91 2b78A1 GLN 173 HG2 0.07 0.08 -0.15 -0.04 2.40 2.37 2b78A1 GLN 173 HG3 -0.07 -0.07 -0.48 -0.04 2.39 1.73 2b78A1 GLN 173 HE21 -0.17 -0.04 -0.11 -0.04 6.97 6.61 2b78A1 GLN 173 HE22 -0.20 -0.01 -0.14 -0.04 7.69 7.30 2b78A1 PHE 174 H -0.40 0.67 0.31 -0.55 8.34 8.36 2b78A1 PHE 174 HA 0.02 0.10 0.64 -0.75 4.62 4.62 2b78A1 PHE 174 HB2 0.06 -0.00 0.13 -0.04 3.15 3.29 2b78A1 PHE 174 HB3 0.01 0.03 -0.14 -0.04 3.06 2.92 2b78A1 PHE 174 HD2 -0.01 0.20 -0.32 -0.04 7.28 7.12 2b78A1 PHE 174 HE2 -0.06 -0.04 -0.24 -0.04 7.38 7.01 2b78A1 PHE 174 HZ -0.01 -0.00 -0.14 -0.04 7.32 7.12 2b78A1 LEU 175 H 0.25 0.14 0.16 -0.55 8.37 8.38 2b78A1 LEU 175 HA 0.05 0.32 0.99 -0.75 4.35 4.96 2b78A1 LEU 175 HB2 0.11 -0.02 0.06 -0.04 1.64 1.75 2b78A1 LEU 175 HB3 0.07 0.06 0.04 -0.04 1.64 1.77 2b78A1 LEU 175 HG 0.07 -0.08 -0.07 -0.04 1.64 1.51 2b78A1 LEU 175 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 2b78A1 LEU 175 HD23 0.02 0.00 -0.26 -0.04 0.89 0.61 2b78A1 ILE 176 H 0.12 0.51 0.37 -0.55 8.25 8.70 2b78A1 ILE 176 HA 0.20 0.16 0.66 -0.75 4.18 4.44 2b78A1 ILE 176 HB 0.16 -0.06 -0.02 -0.04 1.89 1.93 2b78A1 ILE 176 HG12 0.15 -0.04 -0.17 -0.04 1.49 1.39 2b78A1 ILE 176 HG13 0.12 0.13 -0.03 -0.04 1.21 1.40 2b78A1 ILE 176 HG23 0.37 -0.00 -0.32 -0.04 0.93 0.93 2b78A1 ILE 176 HD13 0.10 -0.01 -0.44 -0.04 0.88 0.49 2b78A1 LEU 177 H 0.13 0.10 0.14 -0.55 8.37 8.19 2b78A1 LEU 177 HA 0.08 0.41 0.94 -0.75 4.35 5.02 2b78A1 LEU 177 HB2 0.08 -0.03 -0.11 -0.04 1.64 1.54 2b78A1 LEU 177 HB3 0.08 -0.05 -0.16 -0.04 1.64 1.47 2b78A1 LEU 177 HG 0.04 -0.10 -0.16 -0.04 1.64 1.38 2b78A1 LEU 177 HD13 0.01 0.04 -0.37 -0.04 0.93 0.57 2b78A1 LEU 177 HD23 0.04 0.01 -0.04 -0.04 0.89 0.87 2b78A1 GLU 178 H 0.14 0.77 0.26 -0.55 8.60 9.22 2b78A1 GLU 178 HA 0.10 0.01 0.84 -0.75 4.29 4.48 2b78A1 GLU 178 HB2 0.08 -0.01 -0.17 -0.04 2.09 1.95 2b78A1 GLU 178 HB3 0.27 0.04 0.02 -0.04 1.99 2.28 2b78A1 GLU 178 HG2 0.05 0.03 -0.11 -0.04 2.34 2.27 2b78A1 GLU 178 HG3 0.03 0.05 0.09 -0.04 2.34 2.46 2b78A1 ASN 179 H 0.07 0.12 0.02 -0.55 8.53 8.19 2b78A1 ASN 179 HA 0.04 -0.01 0.26 -0.75 4.76 4.30 2b78A1 ASN 179 HB2 0.09 0.24 0.00 -0.04 2.88 3.17 2b78A1 ASN 179 HB3 0.05 0.05 0.19 -0.04 2.79 3.04 2b78A1 ASN 179 HD21 0.04 0.16 -0.03 -0.04 7.03 7.16 2b78A1 ASN 179 HD22 0.08 0.02 -0.21 -0.04 7.74 7.58 2b78A1 GLY 180 H 0.05 0.51 -0.24 -0.55 8.43 8.20 2b78A1 GLY 180 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2b78A1 GLY 180 HA3 0.01 0.11 0.48 -0.51 4.01 4.11 2b78A1 ILE 181 H 0.02 0.36 -0.27 -0.55 8.25 7.81 2b78A1 ILE 181 HA -0.09 0.23 0.91 -0.75 4.18 4.47 2b78A1 ILE 181 HB -0.23 -0.00 0.09 -0.04 1.89 1.71 2b78A1 ILE 181 HG12 -0.01 0.13 -0.02 -0.04 1.49 1.55 2b78A1 ILE 181 HG13 -0.53 -0.06 -0.32 -0.04 1.21 0.26 2b78A1 ILE 181 HG23 -0.05 0.05 -0.17 -0.04 0.93 0.72 2b78A1 ILE 181 HD13 -0.21 -0.01 -0.12 -0.04 0.88 0.50 2b78A1 SER 182 H -0.22 0.19 0.10 -0.55 8.46 7.98 2b78A1 SER 182 HA -0.08 0.30 0.92 -0.75 4.49 4.88 2b78A1 SER 182 HB2 -0.16 0.03 -0.07 -0.04 3.95 3.71 2b78A1 SER 182 HB3 -0.06 -0.06 -0.02 -0.04 3.93 3.75 2b78A1 TYR 183 H 0.05 0.49 0.32 -0.55 8.29 8.60 2b78A1 TYR 183 HA -0.09 0.12 0.76 -0.75 4.56 4.59 2b78A1 TYR 183 HB2 -0.10 -0.05 -0.09 -0.04 3.06 2.78 2b78A1 TYR 183 HB3 -0.24 0.03 -0.13 -0.04 2.98 2.60 2b78A1 TYR 183 HD2 -0.54 -0.02 -0.12 -0.04 7.15 6.43 2b78A1 TYR 183 HE2 -0.21 0.07 -0.04 -0.04 6.85 6.63 2b78A1 ASN 184 H 0.86 0.15 0.06 -0.55 8.53 9.05 2b78A1 ASN 184 HA 0.02 0.18 0.62 -0.75 4.76 4.83 2b78A1 ASN 184 HB2 0.01 0.05 -0.16 -0.04 2.88 2.74 2b78A1 ASN 184 HB3 -0.14 -0.01 0.04 -0.04 2.79 2.65 2b78A1 ASN 184 HD21 0.02 -0.04 -0.20 -0.04 7.03 6.77 2b78A1 ASN 184 HD22 -0.01 -0.02 -0.22 -0.04 7.74 7.45 2b78A1 VAL 185 H -0.27 0.79 0.39 -0.55 8.24 8.60 2b78A1 VAL 185 HA -0.38 0.22 1.00 -0.75 4.13 4.22 2b78A1 VAL 185 HB -0.61 0.05 0.07 -0.04 2.12 1.59 2b78A1 VAL 185 HG13 -0.05 -0.03 -0.39 -0.04 0.97 0.46 2b78A1 VAL 185 HG23 -0.77 0.01 -0.21 -0.04 0.95 -0.06 2b78A1 PHE 186 H -0.96 0.57 0.25 -0.55 8.34 7.65 2b78A1 PHE 186 HA -0.35 0.21 0.77 -0.75 4.62 4.49 2b78A1 PHE 186 HB2 -0.19 -0.08 0.05 -0.04 3.15 2.88 2b78A1 PHE 186 HB3 -0.20 0.10 0.03 -0.04 3.06 2.95 2b78A1 PHE 186 HD2 -0.17 0.00 -0.24 -0.04 7.28 6.83 2b78A1 PHE 186 HE2 -0.10 0.09 -0.14 -0.04 7.38 7.18 2b78A1 PHE 186 HZ -0.03 -0.12 -0.18 -0.04 7.32 6.95 2b78A1 LEU 187 H -0.24 0.25 0.08 -0.55 8.37 7.92 2b78A1 LEU 187 HA -0.38 0.25 0.90 -0.75 4.35 4.36 2b78A1 LEU 187 HB2 -0.74 0.03 -0.06 -0.04 1.64 0.84 2b78A1 LEU 187 HB3 -0.50 -0.01 -0.00 -0.04 1.64 1.09 2b78A1 LEU 187 HG -0.16 -0.00 -0.24 -0.04 1.64 1.20 2b78A1 LEU 187 HD13 0.04 0.02 -0.20 -0.04 0.93 0.75 2b78A1 LEU 187 HD23 -0.77 0.02 -0.23 -0.04 0.89 -0.13 2b78A1 ASN 188 H -0.16 0.12 -0.07 -0.55 8.53 7.87 2b78A1 ASN 188 HA -0.06 0.27 0.83 -0.75 4.76 5.04 2b78A1 ASN 188 HB2 -0.35 -0.01 -0.24 -0.04 2.88 2.25 2b78A1 ASN 188 HB3 -0.08 0.01 0.05 -0.04 2.79 2.73 2b78A1 ASN 188 HD21 0.11 0.00 0.02 -0.04 7.03 7.12 2b78A1 ASN 188 HD22 0.07 0.01 0.03 -0.04 7.74 7.81 2b78A1 ASP 189 H 0.06 0.28 -0.32 -0.55 8.40 7.87 2b78A1 ASP 189 HA -0.02 0.14 0.86 -0.75 4.63 4.86 2b78A1 ASP 189 HB2 -0.12 0.03 -0.12 -0.04 2.71 2.47 2b78A1 ASP 189 HB3 -0.03 0.02 0.04 -0.04 2.70 2.69 2b78A1 GLY 190 H 0.01 0.13 -0.04 -0.55 8.43 7.98 2b78A1 GLY 190 HA2 0.01 0.00 0.29 -0.51 4.01 3.81 2b78A1 GLY 190 HA3 0.06 0.04 0.52 -0.51 4.01 4.11 2b78A1 LEU 191 H 0.06 0.05 0.14 -0.55 8.37 8.07 2b78A1 LEU 191 HA -0.02 0.19 0.49 -0.75 4.35 4.26 2b78A1 LEU 191 HB2 0.09 -0.09 0.10 -0.04 1.64 1.70 2b78A1 LEU 191 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 2b78A1 LEU 191 HG 0.00 -0.07 0.04 -0.04 1.64 1.57 2b78A1 LEU 191 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 2b78A1 LEU 191 HD23 -0.05 0.05 0.01 -0.04 0.89 0.85 2b78A1 MET 192 H 0.09 0.00 -0.06 -0.55 8.47 7.95 2b78A1 MET 192 HA -0.17 0.19 0.74 -0.75 4.52 4.52 2b78A1 MET 192 HB2 0.15 0.04 -0.00 -0.04 2.15 2.29 2b78A1 MET 192 HB3 -0.22 -0.15 0.06 -0.04 2.03 1.68 2b78A1 MET 192 HG2 -0.10 0.07 -0.10 -0.04 2.63 2.46 2b78A1 MET 192 HG3 0.10 -0.06 -0.07 -0.04 2.56 2.50 2b78A1 MET 192 HE3 0.38 0.01 -0.03 -0.04 2.10 2.42 2b78A1 THR 193 H -0.38 0.04 0.14 -0.55 8.28 7.52 2b78A1 THR 193 HA -0.78 0.49 1.02 -0.75 4.39 4.37 2b78A1 THR 193 HB -0.80 0.03 0.13 -0.04 4.32 3.64 2b78A1 THR 193 HG23 -0.37 0.02 -0.14 -0.04 1.22 0.69 2b78A1 GLY 194 H -0.19 0.00 -0.03 -0.55 8.43 7.66 2b78A1 GLY 194 HA2 -0.23 -0.03 0.27 -0.51 4.01 3.51 2b78A1 GLY 194 HA3 -0.58 0.33 0.77 -0.51 4.01 4.02 2b78A1 ILE 195 H -0.27 0.15 -0.24 -0.55 8.25 7.34 2b78A1 ILE 195 HA -0.03 0.05 0.44 -0.75 4.18 3.88 2b78A1 ILE 195 HB -0.17 0.22 -0.34 -0.04 1.89 1.56 2b78A1 ILE 195 HG12 -0.24 -0.07 -0.40 -0.04 1.49 0.74 2b78A1 ILE 195 HG13 -0.31 -0.08 -0.00 -0.04 1.21 0.77 2b78A1 ILE 195 HG23 -0.08 -0.00 -0.33 -0.04 0.93 0.47 2b78A1 ILE 195 HD13 -0.78 0.03 -0.18 -0.04 0.88 -0.09 2b78A1 PHE 196 H -0.00 0.24 -0.00 -0.55 8.34 8.02 2b78A1 PHE 196 HA -0.04 0.18 0.86 -0.75 4.62 4.87 2b78A1 PHE 196 HB2 -0.15 0.03 0.11 -0.04 3.15 3.09 2b78A1 PHE 196 HB3 -0.13 -0.04 0.01 -0.04 3.06 2.86 2b78A1 PHE 196 HD2 -0.09 -0.00 -0.06 -0.04 7.28 7.09 2b78A1 PHE 196 HE2 -0.45 0.03 -0.06 -0.04 7.38 6.86 2b78A1 PHE 196 HZ -0.44 -0.01 -0.05 -0.04 7.32 6.79 2b78A1 LEU 197 H 0.05 0.27 -0.05 -0.55 8.37 8.10 2b78A1 LEU 197 HA -0.07 0.13 0.27 -0.75 4.35 3.93 2b78A1 LEU 197 HB2 0.36 -0.02 -0.03 -0.04 1.64 1.91 2b78A1 LEU 197 HB3 0.14 0.05 -0.04 -0.04 1.64 1.75 2b78A1 LEU 197 HG -0.07 -0.01 -0.13 -0.04 1.64 1.39 2b78A1 LEU 197 HD13 -0.46 0.02 -0.27 -0.04 0.93 0.17 2b78A1 LEU 197 HD23 -0.18 0.05 -0.19 -0.04 0.89 0.53 2b78A1 ASP 198 H -0.25 0.07 -0.30 -0.55 8.40 7.36 2b78A1 ASP 198 HA -0.78 0.11 0.42 -0.75 4.63 3.63 2b78A1 ASP 198 HB2 -0.69 0.05 0.07 -0.04 2.71 2.10 2b78A1 ASP 198 HB3 -2.06 0.04 0.08 -0.04 2.70 0.71 2b78A1 GLN 199 H -0.12 0.40 -0.49 -0.55 8.47 7.70 2b78A1 GLN 199 HA -0.04 0.20 0.69 -0.75 4.36 4.45 2b78A1 GLN 199 HB2 -0.15 0.10 0.01 -0.04 2.15 2.06 2b78A1 GLN 199 HB3 0.13 -0.04 0.08 -0.04 2.02 2.16 2b78A1 GLN 199 HG2 0.00 0.06 -0.18 -0.04 2.40 2.24 2b78A1 GLN 199 HG3 -0.07 -0.10 -0.16 -0.04 2.39 2.03 2b78A1 GLN 199 HE21 0.14 0.04 -0.11 -0.04 6.97 7.00 2b78A1 GLN 199 HE22 0.09 0.02 -0.14 -0.04 7.69 7.63 2b78A1 ARG 200 H -0.07 0.45 -0.42 -0.55 8.46 7.87 2b78A1 ARG 200 HA -0.05 0.05 0.28 -0.75 4.34 3.87 2b78A1 ARG 200 HB2 -0.01 0.13 0.14 -0.04 1.90 2.12 2b78A1 ARG 200 HB3 0.02 -0.02 0.09 -0.04 1.80 1.85 2b78A1 ARG 200 HG2 0.05 -0.00 -0.32 -0.04 1.67 1.35 2b78A1 ARG 200 HG3 0.02 -0.01 -0.03 -0.04 1.67 1.61 2b78A1 ARG 200 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.22 2b78A1 ARG 200 HD3 0.07 0.08 0.05 -0.04 3.22 3.37 2b78A1 GLN 201 H 0.00 0.20 -0.20 -0.55 8.47 7.92 2b78A1 GLN 201 HA 0.03 0.14 0.51 -0.75 4.36 4.29 2b78A1 GLN 201 HB2 0.01 0.06 0.00 -0.04 2.15 2.18 2b78A1 GLN 201 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2b78A1 GLN 201 HG2 0.04 0.03 -0.03 -0.04 2.40 2.41 2b78A1 GLN 201 HG3 0.03 -0.06 0.04 -0.04 2.39 2.36 2b78A1 GLN 201 HE21 0.05 -0.00 0.07 -0.04 6.97 7.05 2b78A1 GLN 201 HE22 0.08 -0.01 0.03 -0.04 7.69 7.76 2b78A1 VAL 202 H 0.06 0.21 -0.37 -0.55 8.24 7.59 2b78A1 VAL 202 HA 0.05 0.12 0.42 -0.75 4.13 3.97 2b78A1 VAL 202 HB 0.33 0.09 0.04 -0.04 2.12 2.55 2b78A1 VAL 202 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.77 2b78A1 VAL 202 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 2b78A1 ARG 203 H 0.13 0.46 -0.10 -0.55 8.46 8.39 2b78A1 ARG 203 HA 0.21 0.01 0.40 -0.75 4.34 4.21 2b78A1 ARG 203 HB2 0.02 0.09 0.04 -0.04 1.90 2.01 2b78A1 ARG 203 HB3 0.10 0.06 -0.06 -0.04 1.80 1.86 2b78A1 ARG 203 HG2 0.13 -0.05 -0.11 -0.04 1.67 1.60 2b78A1 ARG 203 HG3 -0.05 0.02 -0.10 -0.04 1.67 1.50 2b78A1 ARG 203 HD2 -0.14 0.12 -0.13 -0.04 3.22 3.03 2b78A1 ARG 203 HD3 -0.39 -0.17 -0.26 -0.04 3.22 2.35 2b78A1 ASN 204 H 0.06 0.33 -0.37 -0.55 8.53 8.00 2b78A1 ASN 204 HA 0.05 0.09 0.38 -0.75 4.76 4.53 2b78A1 ASN 204 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 2b78A1 ASN 204 HB3 0.04 0.11 0.09 -0.04 2.79 2.99 2b78A1 ASN 204 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 2b78A1 ASN 204 HD22 0.02 0.01 -0.09 -0.04 7.74 7.64 2b78A1 GLU 205 H 0.05 0.32 -0.36 -0.55 8.60 8.06 2b78A1 GLU 205 HA 0.03 0.07 0.38 -0.75 4.29 4.02 2b78A1 GLU 205 HB2 0.04 0.13 0.09 -0.04 2.09 2.31 2b78A1 GLU 205 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 2b78A1 GLU 205 HG2 0.03 0.27 0.13 -0.04 2.34 2.73 2b78A1 GLU 205 HG3 0.03 -0.07 0.00 -0.04 2.34 2.25 2b78A1 LEU 206 H 0.07 0.33 -0.31 -0.55 8.37 7.91 2b78A1 LEU 206 HA 0.05 -0.08 0.41 -0.75 4.35 3.97 2b78A1 LEU 206 HB2 0.11 0.10 0.04 -0.04 1.64 1.85 2b78A1 LEU 206 HB3 0.08 -0.02 -0.26 -0.04 1.64 1.40 2b78A1 LEU 206 HG 0.04 0.07 -0.05 -0.04 1.64 1.66 2b78A1 LEU 206 HD13 0.11 -0.00 -0.09 -0.04 0.93 0.91 2b78A1 LEU 206 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2b78A1 ILE 207 H 0.06 0.52 -0.14 -0.55 8.25 8.14 2b78A1 ILE 207 HA 0.03 0.19 0.28 -0.75 4.18 3.93 2b78A1 ILE 207 HB 0.04 0.02 0.09 -0.04 1.89 2.00 2b78A1 ILE 207 HG12 0.02 0.03 0.04 -0.04 1.49 1.54 2b78A1 ILE 207 HG13 0.06 0.01 0.06 -0.04 1.21 1.30 2b78A1 ILE 207 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 2b78A1 ILE 207 HD13 0.07 -0.04 -0.10 -0.04 0.88 0.77 2b78A1 ASN 208 H 0.04 0.26 -0.52 -0.55 8.53 7.76 2b78A1 ASN 208 HA 0.02 0.05 0.45 -0.75 4.76 4.53 2b78A1 ASN 208 HB2 0.03 0.20 0.20 -0.04 2.88 3.27 2b78A1 ASN 208 HB3 0.02 -0.04 -0.03 -0.04 2.79 2.71 2b78A1 ASN 208 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.91 2b78A1 ASN 208 HD22 0.02 0.02 -0.09 -0.04 7.74 7.66 2b78A1 GLY 209 H 0.04 0.23 -0.37 -0.55 8.43 7.78 2b78A1 GLY 209 HA2 0.04 0.29 0.35 -0.51 4.01 4.17 2b78A1 GLY 209 HA3 0.03 0.20 0.99 -0.51 4.01 4.72 2b78A1 SER 210 H 0.03 0.38 0.19 -0.55 8.46 8.52 2b78A1 SER 210 HA 0.03 0.08 0.33 -0.75 4.49 4.18 2b78A1 SER 210 HB2 0.03 -0.04 -0.03 -0.04 3.95 3.87 2b78A1 SER 210 HB3 0.03 0.08 -0.06 -0.04 3.93 3.94 2b78A1 ALA 211 H 0.04 0.13 -0.33 -0.55 8.40 7.70 2b78A1 ALA 211 HA 0.04 0.22 0.74 -0.75 4.34 4.59 2b78A1 ALA 211 HB3 0.06 -0.02 -0.06 -0.04 1.41 1.35 2b78A1 ALA 212 H 0.04 0.46 -0.36 -0.55 8.40 7.99 2b78A1 ALA 212 HA 0.05 0.09 0.13 -0.75 4.34 3.86 2b78A1 ALA 212 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2b78A1 GLY 213 H 0.05 0.75 0.30 -0.55 8.43 8.97 2b78A1 GLY 213 HA2 0.03 0.01 0.39 -0.51 4.01 3.93 2b78A1 GLY 213 HA3 0.03 0.02 0.43 -0.51 4.01 3.99 2b78A1 LYS 214 H 0.05 0.54 -0.20 -0.55 8.42 8.26 2b78A1 LYS 214 HA 0.04 0.17 0.95 -0.75 4.32 4.73 2b78A1 LYS 214 HB2 0.06 0.02 -0.06 -0.04 1.87 1.85 2b78A1 LYS 214 HB3 0.06 -0.09 0.04 -0.04 1.79 1.75 2b78A1 LYS 214 HG2 0.04 0.28 -0.49 -0.04 1.46 1.25 2b78A1 LYS 214 HG3 0.04 0.00 -0.11 -0.04 1.46 1.35 2b78A1 LYS 214 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.59 2b78A1 LYS 214 HD3 0.03 0.11 -0.26 -0.04 1.68 1.51 2b78A1 LYS 214 HE2 0.03 0.12 -0.08 -0.04 2.99 3.02 2b78A1 LYS 214 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2b78A1 THR 215 H 0.07 0.10 0.26 -0.55 8.28 8.16 2b78A1 THR 215 HA 0.10 0.18 0.86 -0.75 4.39 4.78 2b78A1 THR 215 HB 0.15 0.06 0.06 -0.04 4.32 4.55 2b78A1 THR 215 HG23 0.02 0.03 -0.00 -0.04 1.22 1.22 2b78A1 VAL 216 H 0.17 0.62 0.36 -0.55 8.24 8.84 2b78A1 VAL 216 HA 0.11 0.32 1.23 -0.75 4.13 5.04 2b78A1 VAL 216 HB 0.11 -0.02 0.13 -0.04 2.12 2.29 2b78A1 VAL 216 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.66 2b78A1 VAL 216 HG23 0.08 0.03 -0.24 -0.04 0.95 0.78 2b78A1 LEU 217 H -0.08 0.75 0.42 -0.55 8.37 8.91 2b78A1 LEU 217 HA -0.39 0.21 1.03 -0.75 4.35 4.45 2b78A1 LEU 217 HB2 -1.74 0.05 -0.03 -0.04 1.64 -0.11 2b78A1 LEU 217 HB3 -0.37 0.02 0.20 -0.04 1.64 1.45 2b78A1 LEU 217 HG -0.32 -0.10 -0.32 -0.04 1.64 0.86 2b78A1 LEU 217 HD13 -0.57 0.03 -0.07 -0.04 0.93 0.28 2b78A1 LEU 217 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 2b78A1 ASN 218 H -0.15 0.80 0.35 -0.55 8.53 8.98 2b78A1 ASN 218 HA -0.04 0.17 0.98 -0.75 4.76 5.11 2b78A1 ASN 218 HB2 0.05 0.05 -0.10 -0.04 2.88 2.84 2b78A1 ASN 218 HB3 0.02 -0.05 0.21 -0.04 2.79 2.93 2b78A1 ASN 218 HD21 0.26 -0.07 -0.03 -0.04 7.03 7.15 2b78A1 ASN 218 HD22 0.16 -0.00 -0.02 -0.04 7.74 7.84 2b78A1 LEU 219 H -0.07 0.86 0.31 -0.55 8.37 8.93 2b78A1 LEU 219 HA -0.32 0.06 0.85 -0.75 4.35 4.18 2b78A1 LEU 219 HB2 -0.08 0.03 0.23 -0.04 1.64 1.79 2b78A1 LEU 219 HB3 -0.52 -0.10 0.07 -0.04 1.64 1.05 2b78A1 LEU 219 HG -0.20 0.09 -0.08 -0.04 1.64 1.41 2b78A1 LEU 219 HD13 -0.24 0.01 -0.05 -0.04 0.93 0.60 2b78A1 LEU 219 HD23 -0.47 -0.01 -0.11 -0.04 0.89 0.26 2b78A1 PHE 220 H -0.45 0.35 0.36 -0.55 8.34 8.05 2b78A1 PHE 220 HA -0.03 -0.12 0.48 -0.75 4.62 4.20 2b78A1 PHE 220 HB2 -0.07 0.23 -0.04 -0.04 3.15 3.23 2b78A1 PHE 220 HB3 -0.04 0.00 0.22 -0.04 3.06 3.20 2b78A1 PHE 220 HD2 -0.12 -0.01 -0.08 -0.04 7.28 7.04 2b78A1 PHE 220 HE2 -0.25 0.02 0.04 -0.04 7.38 7.15 2b78A1 PHE 220 HZ -0.35 0.00 0.02 -0.04 7.32 6.96 2b78A1 SER 221 H -0.01 0.47 -0.06 -0.55 8.46 8.31 2b78A1 SER 221 HA 0.16 0.09 0.14 -0.75 4.49 4.13 2b78A1 SER 221 HB2 0.08 -0.12 -0.07 -0.04 3.95 3.80 2b78A1 SER 221 HB3 0.02 0.19 0.02 -0.04 3.93 4.11 2b78A1 TYR 222 H 0.19 0.04 -0.36 -0.55 8.29 7.61 2b78A1 TYR 222 HA 0.10 -0.03 0.30 -0.75 4.56 4.18 2b78A1 TYR 222 HB2 0.09 0.09 -0.09 -0.04 3.06 3.11 2b78A1 TYR 222 HB3 0.08 0.09 0.12 -0.04 2.98 3.23 2b78A1 TYR 222 HD2 0.13 -0.04 -0.08 -0.04 7.15 7.12 2b78A1 TYR 222 HE2 -0.01 -0.05 -0.24 -0.04 6.85 6.50 2b78A1 THR 223 H -0.03 0.24 0.30 -0.55 8.28 8.25 2b78A1 THR 223 HA -0.15 0.24 0.74 -0.75 4.39 4.46 2b78A1 THR 223 HB -0.18 0.19 0.02 -0.04 4.32 4.30 2b78A1 THR 223 HG23 -0.88 -0.04 -0.18 -0.04 1.22 0.07 2b78A1 ALA 224 H 0.07 0.38 -0.26 -0.55 8.40 8.05 2b78A1 ALA 224 HA 0.12 -0.03 0.31 -0.75 4.34 3.98 2b78A1 ALA 224 HB3 0.19 0.07 -0.05 -0.04 1.41 1.58 2b78A1 ALA 225 H 0.01 0.10 -0.15 -0.55 8.40 7.81 2b78A1 ALA 225 HA -0.07 0.20 0.40 -0.75 4.34 4.11 2b78A1 ALA 225 HB3 -0.31 0.03 0.04 -0.04 1.41 1.13 2b78A1 PHE 226 H -0.00 0.06 -0.22 -0.55 8.34 7.63 2b78A1 PHE 226 HA 0.02 0.12 0.40 -0.75 4.62 4.41 2b78A1 PHE 226 HB2 0.04 -0.05 -0.04 -0.04 3.15 3.05 2b78A1 PHE 226 HB3 0.03 0.08 -0.13 -0.04 3.06 3.00 2b78A1 PHE 226 HD2 0.03 0.02 -0.11 -0.04 7.28 7.18 2b78A1 PHE 226 HE2 -0.00 0.01 -0.12 -0.04 7.38 7.23 2b78A1 PHE 226 HZ -0.02 -0.01 -0.09 -0.04 7.32 7.16 2b78A1 SER 227 H 0.17 0.04 -0.38 -0.55 8.46 7.75 2b78A1 SER 227 HA 0.16 0.08 0.34 -0.75 4.49 4.33 2b78A1 SER 227 HB2 0.25 0.18 0.07 -0.04 3.95 4.41 2b78A1 SER 227 HB3 0.34 0.06 -0.10 -0.04 3.93 4.19 2b78A1 VAL 228 H -0.12 0.44 -0.13 -0.55 8.24 7.88 2b78A1 VAL 228 HA -0.73 0.08 0.35 -0.75 4.13 3.07 2b78A1 VAL 228 HB -0.78 0.00 0.03 -0.04 2.12 1.34 2b78A1 VAL 228 HG13 -0.19 0.03 0.00 -0.04 0.97 0.77 2b78A1 VAL 228 HG23 -0.64 0.02 -0.16 -0.04 0.95 0.13 2b78A1 ALA 229 H 0.01 0.31 -0.35 -0.55 8.40 7.82 2b78A1 ALA 229 HA -0.00 0.09 0.31 -0.75 4.34 3.99 2b78A1 ALA 229 HB3 0.13 0.04 0.08 -0.04 1.41 1.63 2b78A1 ALA 230 H 0.09 0.50 -0.23 -0.55 8.40 8.21 2b78A1 ALA 230 HA 0.07 0.06 0.22 -0.75 4.34 3.94 2b78A1 ALA 230 HB3 0.10 0.01 -0.00 -0.04 1.41 1.48 2b78A1 ALA 231 H 0.04 0.48 -0.35 -0.55 8.40 8.02 2b78A1 ALA 231 HA 0.19 0.03 0.34 -0.75 4.34 4.15 2b78A1 ALA 231 HB3 -0.05 0.03 0.03 -0.04 1.41 1.37 2b78A1 MET 232 H -0.03 0.47 -0.24 -0.55 8.47 8.13 2b78A1 MET 232 HA 0.01 0.04 0.49 -0.75 4.52 4.31 2b78A1 MET 232 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 2b78A1 MET 232 HB3 -0.03 -0.02 0.11 -0.04 2.03 2.05 2b78A1 MET 232 HG2 -0.14 0.13 0.04 -0.04 2.63 2.61 2b78A1 MET 232 HG3 -0.13 -0.09 0.01 -0.04 2.56 2.31 2b78A1 MET 232 HE3 -0.03 -0.00 0.07 -0.04 2.10 2.10 2b78A1 GLY 233 H 0.04 0.21 -0.69 -0.55 8.43 7.45 2b78A1 GLY 233 HA2 0.03 0.30 0.76 -0.51 4.01 4.60 2b78A1 GLY 233 HA3 0.04 0.12 0.36 -0.51 4.01 4.03 2b78A1 GLY 234 H 0.06 0.35 -0.44 -0.55 8.43 7.86 2b78A1 GLY 234 HA2 0.07 0.05 0.27 -0.51 4.01 3.89 2b78A1 GLY 234 HA3 0.05 0.01 0.39 -0.51 4.01 3.95 2b78A1 ALA 235 H 0.10 0.42 -0.10 -0.55 8.40 8.27 2b78A1 ALA 235 HA 0.08 0.21 0.48 -0.75 4.34 4.36 2b78A1 ALA 235 HB3 0.14 -0.03 -0.15 -0.04 1.41 1.33 2b78A1 MET 236 H 0.06 0.39 0.22 -0.55 8.47 8.60 2b78A1 MET 236 HA 0.03 0.07 0.44 -0.75 4.52 4.31 2b78A1 MET 236 HB2 0.03 0.01 -0.22 -0.04 2.15 1.93 2b78A1 MET 236 HB3 0.04 -0.06 -0.33 -0.04 2.03 1.63 2b78A1 MET 236 HG2 -0.00 -0.02 -0.21 -0.04 2.63 2.36 2b78A1 MET 236 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 2b78A1 MET 236 HE3 0.01 0.04 0.04 -0.04 2.10 2.16 2b78A1 ALA 237 H 0.07 0.33 0.10 -0.55 8.40 8.35 2b78A1 ALA 237 HA -0.18 0.23 0.53 -0.75 4.34 4.17 2b78A1 ALA 237 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 2b78A1 THR 238 H 0.01 0.60 0.41 -0.55 8.28 8.75 2b78A1 THR 238 HA 0.14 0.24 0.99 -0.75 4.39 5.02 2b78A1 THR 238 HB 0.18 -0.09 0.02 -0.04 4.32 4.38 2b78A1 THR 238 HG23 0.29 0.05 -0.28 -0.04 1.22 1.24 2b78A1 THR 239 H 0.02 0.68 0.40 -0.55 8.28 8.83 2b78A1 THR 239 HA 0.02 0.26 1.00 -0.75 4.39 4.91 2b78A1 THR 239 HB -0.16 -0.04 0.17 -0.04 4.32 4.26 2b78A1 THR 239 HG23 -0.07 -0.02 -0.20 -0.04 1.22 0.89 2b78A1 SER 240 H -0.04 0.78 0.34 -0.55 8.46 8.99 2b78A1 SER 240 HA -0.08 0.15 1.04 -0.75 4.49 4.85 2b78A1 SER 240 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2b78A1 SER 240 HB3 0.04 -0.13 0.01 -0.04 3.93 3.81 2b78A1 VAL 241 H -0.21 0.72 0.37 -0.55 8.24 8.57 2b78A1 VAL 241 HA -0.24 0.38 1.18 -0.75 4.13 4.70 2b78A1 VAL 241 HB -0.49 -0.11 0.13 -0.04 2.12 1.62 2b78A1 VAL 241 HG13 -0.39 -0.01 -0.24 -0.04 0.97 0.30 2b78A1 VAL 241 HG23 -0.91 0.04 -0.27 -0.04 0.95 -0.23 2b78A1 ASP 242 H -0.12 0.75 0.36 -0.55 8.40 8.84 2b78A1 ASP 242 HA -0.09 0.01 0.91 -0.75 4.63 4.71 2b78A1 ASP 242 HB2 0.02 -0.04 -0.17 -0.04 2.71 2.47 2b78A1 ASP 242 HB3 0.01 0.17 0.03 -0.04 2.70 2.87 2b78A1 LEU 243 H 0.02 0.09 0.19 -0.55 8.37 8.13 2b78A1 LEU 243 HA -0.02 0.10 0.26 -0.75 4.35 3.94 2b78A1 LEU 243 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 2b78A1 LEU 243 HB3 0.10 -0.02 0.12 -0.04 1.64 1.79 2b78A1 LEU 243 HG 0.05 0.03 -0.13 -0.04 1.64 1.55 2b78A1 LEU 243 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 2b78A1 LEU 243 HD23 0.09 0.01 0.01 -0.04 0.89 0.96 2b78A1 ALA 244 H 0.07 -0.01 -0.20 -0.55 8.40 7.72 2b78A1 ALA 244 HA 0.03 0.22 0.81 -0.75 4.34 4.65 2b78A1 ALA 244 HB3 0.09 0.01 0.04 -0.04 1.41 1.51 2b78A1 LYS 245 H 0.01 0.24 0.18 -0.55 8.42 8.30 2b78A1 LYS 245 HA -0.01 0.12 0.33 -0.75 4.32 4.00 2b78A1 LYS 245 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.89 2b78A1 LYS 245 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 2b78A1 LYS 245 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 2b78A1 LYS 245 HG3 -0.01 -0.01 0.13 -0.04 1.46 1.53 2b78A1 LYS 245 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2b78A1 LYS 245 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 2b78A1 LYS 245 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 2b78A1 LYS 245 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2b78A1 ARG 246 H 0.00 0.04 -0.32 -0.55 8.46 7.63 2b78A1 ARG 246 HA -0.04 0.09 0.34 -0.75 4.34 3.97 2b78A1 ARG 246 HB2 0.03 -0.05 -0.05 -0.04 1.90 1.78 2b78A1 ARG 246 HB3 -0.04 0.05 -0.05 -0.04 1.80 1.72 2b78A1 ARG 246 HG2 -0.05 0.06 0.00 -0.04 1.67 1.64 2b78A1 ARG 246 HG3 -0.01 -0.07 0.01 -0.04 1.67 1.57 2b78A1 ARG 246 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.17 2b78A1 ARG 246 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.14 2b78A1 SER 247 H 0.01 0.43 -0.40 -0.55 8.46 7.95 2b78A1 SER 247 HA -0.05 0.09 0.34 -0.75 4.49 4.12 2b78A1 SER 247 HB2 -0.00 -0.05 -0.08 -0.04 3.95 3.78 2b78A1 SER 247 HB3 0.04 -0.14 0.09 -0.04 3.93 3.87 2b78A1 ARG 248 H -0.03 0.39 -0.34 -0.55 8.46 7.93 2b78A1 ARG 248 HA -0.03 0.05 0.30 -0.75 4.34 3.90 2b78A1 ARG 248 HB2 -0.04 -0.02 0.15 -0.04 1.90 1.95 2b78A1 ARG 248 HB3 -0.03 0.03 -0.02 -0.04 1.80 1.73 2b78A1 ARG 248 HG2 -0.03 -0.04 -0.08 -0.04 1.67 1.47 2b78A1 ARG 248 HG3 -0.03 0.10 0.07 -0.04 1.67 1.77 2b78A1 ARG 248 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 2b78A1 ARG 248 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.16 2b78A1 ALA 249 H -0.05 0.19 -0.00 -0.55 8.40 7.99 2b78A1 ALA 249 HA -0.05 0.07 0.41 -0.75 4.34 4.01 2b78A1 ALA 249 HB3 -0.07 0.02 0.06 -0.04 1.41 1.39 2b78A1 LEU 250 H -0.09 0.33 -0.25 -0.55 8.37 7.81 2b78A1 LEU 250 HA -0.15 0.05 0.36 -0.75 4.35 3.86 2b78A1 LEU 250 HB2 -0.14 0.06 0.01 -0.04 1.64 1.53 2b78A1 LEU 250 HB3 -0.13 -0.00 0.02 -0.04 1.64 1.49 2b78A1 LEU 250 HG -0.14 0.11 0.01 -0.04 1.64 1.59 2b78A1 LEU 250 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2b78A1 LEU 250 HD23 -0.19 -0.00 -0.10 -0.04 0.89 0.55 2b78A1 SER 251 H -0.07 0.45 -0.31 -0.55 8.46 7.98 2b78A1 SER 251 HA -0.06 0.34 0.66 -0.75 4.49 4.67 2b78A1 SER 251 HB2 0.02 0.10 0.09 -0.04 3.95 4.13 2b78A1 SER 251 HB3 0.16 -0.10 -0.13 -0.04 3.93 3.83 2b78A1 LEU 252 H -0.02 0.55 0.00 -0.55 8.37 8.36 2b78A1 LEU 252 HA 0.12 0.02 0.36 -0.75 4.35 4.10 2b78A1 LEU 252 HB2 -0.02 0.11 0.14 -0.04 1.64 1.83 2b78A1 LEU 252 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 2b78A1 LEU 252 HG -0.02 0.22 0.05 -0.04 1.64 1.86 2b78A1 LEU 252 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.74 2b78A1 LEU 252 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 2b78A1 ALA 253 H -0.10 0.39 -0.39 -0.55 8.40 7.75 2b78A1 ALA 253 HA -0.03 0.02 0.33 -0.75 4.34 3.90 2b78A1 ALA 253 HB3 -0.14 0.05 0.02 -0.04 1.41 1.30 2b78A1 HIS 254 H -0.19 0.39 -0.28 -0.55 8.41 7.79 2b78A1 HIS 254 HA -0.13 0.00 0.47 -0.75 4.63 4.22 2b78A1 HIS 254 HB2 -0.21 0.13 0.14 -0.04 3.26 3.28 2b78A1 HIS 254 HB3 -0.28 0.04 0.05 -0.04 3.20 2.96 2b78A1 HIS 254 HD2 -0.04 0.13 0.01 -0.04 6.97 7.03 2b78A1 HIS 254 HE1 -0.02 0.35 0.10 -0.04 7.75 8.13 2b78A1 PHE 255 H 0.17 0.33 -0.10 -0.55 8.34 8.18 2b78A1 PHE 255 HA -0.07 0.06 0.36 -0.75 4.62 4.21 2b78A1 PHE 255 HB2 -0.03 0.06 0.12 -0.04 3.15 3.26 2b78A1 PHE 255 HB3 -0.04 0.07 -0.06 -0.04 3.06 2.98 2b78A1 PHE 255 HD2 -0.10 0.12 -0.10 -0.04 7.28 7.17 2b78A1 PHE 255 HE2 -0.39 -0.01 -0.14 -0.04 7.38 6.81 2b78A1 PHE 255 HZ -0.10 -0.08 -0.33 -0.04 7.32 6.77 2b78A1 GLU 256 H 0.08 0.59 -0.19 -0.55 8.60 8.53 2b78A1 GLU 256 HA 0.04 0.04 0.41 -0.75 4.29 4.03 2b78A1 GLU 256 HB2 0.03 -0.00 0.05 -0.04 2.09 2.12 2b78A1 GLU 256 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 2b78A1 GLU 256 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.21 2b78A1 GLU 256 HG3 0.00 0.02 -0.26 -0.04 2.34 2.07 2b78A1 ALA 257 H -0.06 0.41 -0.26 -0.55 8.40 7.94 2b78A1 ALA 257 HA -0.17 -0.00 0.35 -0.75 4.34 3.77 2b78A1 ALA 257 HB3 -0.08 0.03 0.02 -0.04 1.41 1.33 2b78A1 ASN 258 H -0.18 0.31 -0.53 -0.55 8.53 7.59 2b78A1 ASN 258 HA -0.23 0.13 0.81 -0.75 4.76 4.72 2b78A1 ASN 258 HB2 -0.17 0.04 0.06 -0.04 2.88 2.78 2b78A1 ASN 258 HB3 -0.12 -0.01 0.15 -0.04 2.79 2.78 2b78A1 ASN 258 HD21 -0.45 0.39 0.10 -0.04 7.03 7.03 2b78A1 ASN 258 HD22 -0.31 0.15 -0.01 -0.04 7.74 7.52 2b78A1 HIS 259 H -0.38 0.42 -0.44 -0.55 8.41 7.47 2b78A1 HIS 259 HA 0.03 0.01 0.31 -0.75 4.63 4.23 2b78A1 HIS 259 HB2 0.01 0.10 0.00 -0.04 3.26 3.33 2b78A1 HIS 259 HB3 0.02 -0.09 0.14 -0.04 3.20 3.22 2b78A1 HIS 259 HD2 0.00 0.01 -0.15 -0.04 6.97 6.78 2b78A1 HIS 259 HE1 0.01 -0.08 -0.00 -0.04 7.75 7.64 2b78A1 LEU 260 H 0.08 0.50 -0.14 -0.55 8.37 8.26 2b78A1 LEU 260 HA 0.11 0.13 0.74 -0.75 4.35 4.58 2b78A1 LEU 260 HB2 0.25 -0.07 0.03 -0.04 1.64 1.82 2b78A1 LEU 260 HB3 0.19 0.03 -0.11 -0.04 1.64 1.71 2b78A1 LEU 260 HG 0.02 0.16 -0.18 -0.04 1.64 1.60 2b78A1 LEU 260 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.72 2b78A1 LEU 260 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 2b78A1 ASP 261 H 0.11 0.18 0.17 -0.55 8.40 8.31 2b78A1 ASP 261 HA 0.06 0.06 0.56 -0.75 4.63 4.56 2b78A1 ASP 261 HB2 0.06 0.07 0.11 -0.04 2.71 2.91 2b78A1 ASP 261 HB3 0.07 0.04 0.16 -0.04 2.70 2.93 2b78A1 MET 262 H 0.02 0.14 0.12 -0.55 8.47 8.21 2b78A1 MET 262 HA 0.17 0.26 0.86 -0.75 4.52 5.06 2b78A1 MET 262 HB2 -0.07 -0.02 0.10 -0.04 2.15 2.12 2b78A1 MET 262 HB3 -0.13 0.14 0.22 -0.04 2.03 2.21 2b78A1 MET 262 HG2 -0.52 0.01 -0.16 -0.04 2.63 1.92 2b78A1 MET 262 HG3 -0.08 0.17 -0.21 -0.04 2.56 2.40 2b78A1 MET 262 HE3 -0.67 0.02 -0.12 -0.04 2.10 1.29 2b78A1 ALA 263 H 0.01 0.11 -0.25 -0.55 8.40 7.73 2b78A1 ALA 263 HA -0.03 0.05 0.34 -0.75 4.34 3.95 2b78A1 ALA 263 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2b78A1 ASN 264 H -0.14 0.12 -0.33 -0.55 8.53 7.62 2b78A1 ASN 264 HA -0.13 0.21 0.91 -0.75 4.76 5.00 2b78A1 ASN 264 HB2 -0.29 0.05 0.10 -0.04 2.88 2.70 2b78A1 ASN 264 HB3 -0.20 0.01 0.34 -0.04 2.79 2.89 2b78A1 ASN 264 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.85 2b78A1 ASN 264 HD22 -0.06 0.01 0.01 -0.04 7.74 7.66 2b78A1 HIS 265 H -0.12 0.70 -0.35 -0.55 8.41 8.09 2b78A1 HIS 265 HA -0.05 0.19 1.03 -0.75 4.63 5.05 2b78A1 HIS 265 HB2 -0.39 -0.03 0.11 -0.04 3.26 2.91 2b78A1 HIS 265 HB3 -0.48 -0.06 -0.05 -0.04 3.20 2.57 2b78A1 HIS 265 HD2 -0.02 0.16 -0.03 -0.04 6.97 7.02 2b78A1 HIS 265 HE1 0.14 0.04 -0.21 -0.04 7.75 7.67 2b78A1 GLN 266 H 0.01 0.68 0.33 -0.55 8.47 8.95 2b78A1 GLN 266 HA -0.04 0.19 0.97 -0.75 4.36 4.72 2b78A1 GLN 266 HB2 0.03 0.01 0.13 -0.04 2.15 2.28 2b78A1 GLN 266 HB3 0.00 -0.04 -0.11 -0.04 2.02 1.83 2b78A1 GLN 266 HG2 0.03 -0.02 -0.07 -0.04 2.40 2.30 2b78A1 GLN 266 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.33 2b78A1 GLN 266 HE21 -0.05 0.24 -0.11 -0.04 6.97 7.00 2b78A1 GLN 266 HE22 -0.03 -0.02 -0.13 -0.04 7.69 7.47 2b78A1 LEU 267 H -0.05 0.26 0.16 -0.55 8.37 8.19 2b78A1 LEU 267 HA -0.05 0.13 0.97 -0.75 4.35 4.65 2b78A1 LEU 267 HB2 -0.05 -0.01 0.10 -0.04 1.64 1.65 2b78A1 LEU 267 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 2b78A1 LEU 267 HG -0.10 0.06 -0.15 -0.04 1.64 1.41 2b78A1 LEU 267 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 2b78A1 LEU 267 HD23 0.01 0.02 -0.24 -0.04 0.89 0.63 2b78A1 VAL 268 H -0.10 0.83 0.35 -0.55 8.24 8.76 2b78A1 VAL 268 HA -0.07 0.19 0.91 -0.75 4.13 4.41 2b78A1 VAL 268 HB -0.26 -0.05 -0.02 -0.04 2.12 1.75 2b78A1 VAL 268 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.59 2b78A1 VAL 268 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.63 2b78A1 VAL 269 H -0.06 0.26 0.08 -0.55 8.24 7.96 2b78A1 VAL 269 HA -0.06 0.38 1.00 -0.75 4.13 4.69 2b78A1 VAL 269 HB -0.04 0.00 0.15 -0.04 2.12 2.19 2b78A1 VAL 269 HG13 -0.02 -0.04 -0.34 -0.04 0.97 0.53 2b78A1 VAL 269 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 2b78A1 MET 270 H -0.09 0.39 -0.07 -0.55 8.47 8.15 2b78A1 MET 270 HA -0.03 0.11 0.50 -0.75 4.52 4.34 2b78A1 MET 270 HB2 -0.05 0.14 -0.42 -0.04 2.15 1.78 2b78A1 MET 270 HB3 -0.03 -0.04 -0.28 -0.04 2.03 1.64 2b78A1 MET 270 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.53 2b78A1 MET 270 HG3 -0.03 0.04 0.05 -0.04 2.56 2.59 2b78A1 MET 270 HE3 -0.29 0.01 -0.10 -0.04 2.10 1.69 2b78A1 ASP 271 H 0.00 0.20 0.12 -0.55 8.40 8.17 2b78A1 ASP 271 HA -0.01 0.04 0.52 -0.75 4.63 4.43 2b78A1 ASP 271 HB2 0.06 0.14 0.16 -0.04 2.71 3.03 2b78A1 ASP 271 HB3 0.07 -0.01 0.16 -0.04 2.70 2.88 2b78A1 VAL 272 H -0.20 0.14 0.20 -0.55 8.24 7.82 2b78A1 VAL 272 HA -0.41 0.15 0.33 -0.75 4.13 3.44 2b78A1 VAL 272 HB -0.65 -0.02 0.14 -0.04 2.12 1.55 2b78A1 VAL 272 HG13 -0.86 0.04 -0.11 -0.04 0.97 -0.01 2b78A1 VAL 272 HG23 -1.50 0.01 0.08 -0.04 0.95 -0.50 2b78A1 PHE 273 H 0.06 0.07 -0.12 -0.55 8.34 7.80 2b78A1 PHE 273 HA 0.35 0.18 0.52 -0.75 4.62 4.91 2b78A1 PHE 273 HB2 0.12 -0.05 0.06 -0.04 3.15 3.24 2b78A1 PHE 273 HB3 0.15 0.10 -0.01 -0.04 3.06 3.27 2b78A1 PHE 273 HD2 0.24 0.01 0.02 -0.04 7.28 7.51 2b78A1 PHE 273 HE2 0.27 0.03 -0.07 -0.04 7.38 7.57 2b78A1 PHE 273 HZ 0.40 0.03 -0.04 -0.04 7.32 7.67 2b78A1 ASP 274 H 0.15 -0.00 -0.34 -0.55 8.40 7.66 2b78A1 ASP 274 HA 0.14 0.12 0.42 -0.75 4.63 4.55 2b78A1 ASP 274 HB2 0.06 0.01 0.09 -0.04 2.71 2.84 2b78A1 ASP 274 HB3 0.06 0.07 0.00 -0.04 2.70 2.79 2b78A1 TYR 275 H 0.05 0.31 -0.40 -0.55 8.29 7.71 2b78A1 TYR 275 HA 0.03 0.07 0.41 -0.75 4.56 4.32 2b78A1 TYR 275 HB2 -0.19 -0.03 -0.10 -0.04 3.06 2.70 2b78A1 TYR 275 HB3 -0.35 0.10 -0.01 -0.04 2.98 2.68 2b78A1 TYR 275 HD2 -0.17 0.01 -0.20 -0.04 7.15 6.75 2b78A1 TYR 275 HE2 0.04 0.05 -0.13 -0.04 6.85 6.77 2b78A1 PHE 276 H 0.06 0.31 -0.25 -0.55 8.34 7.92 2b78A1 PHE 276 HA 0.04 0.10 0.37 -0.75 4.62 4.38 2b78A1 PHE 276 HB2 0.13 0.06 0.19 -0.04 3.15 3.49 2b78A1 PHE 276 HB3 0.08 0.04 -0.03 -0.04 3.06 3.11 2b78A1 PHE 276 HD2 0.02 -0.02 -0.05 -0.04 7.28 7.19 2b78A1 PHE 276 HE2 -0.16 -0.04 -0.12 -0.04 7.38 7.02 2b78A1 PHE 276 HZ -0.11 0.02 -0.00 -0.04 7.32 7.19 2b78A1 LYS 277 H 0.21 0.37 -0.23 -0.55 8.42 8.22 2b78A1 LYS 277 HA 0.09 0.07 0.40 -0.75 4.32 4.13 2b78A1 LYS 277 HB2 0.12 -0.01 0.09 -0.04 1.87 2.04 2b78A1 LYS 277 HB3 0.12 0.08 0.10 -0.04 1.79 2.06 2b78A1 LYS 277 HG2 0.05 0.01 -0.21 -0.04 1.46 1.28 2b78A1 LYS 277 HG3 0.04 0.00 0.04 -0.04 1.46 1.50 2b78A1 LYS 277 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 2b78A1 LYS 277 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 2b78A1 LYS 277 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2b78A1 LYS 277 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2b78A1 TYR 278 H 0.11 0.37 -0.27 -0.55 8.29 7.95 2b78A1 TYR 278 HA -0.01 0.03 0.44 -0.75 4.56 4.27 2b78A1 TYR 278 HB2 -0.06 0.06 0.11 -0.04 3.06 3.13 2b78A1 TYR 278 HB3 -0.39 0.09 0.09 -0.04 2.98 2.72 2b78A1 TYR 278 HD2 -0.08 0.01 -0.09 -0.04 7.15 6.94 2b78A1 TYR 278 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 2b78A1 ALA 279 H -0.12 0.57 -0.21 -0.55 8.40 8.09 2b78A1 ALA 279 HA -0.06 -0.02 0.38 -0.75 4.34 3.88 2b78A1 ALA 279 HB3 0.00 0.08 0.09 -0.04 1.41 1.54 2b78A1 ARG 280 H 0.03 0.43 -0.17 -0.55 8.46 8.19 2b78A1 ARG 280 HA 0.05 0.10 0.42 -0.75 4.34 4.17 2b78A1 ARG 280 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2b78A1 ARG 280 HB3 0.02 -0.03 0.01 -0.04 1.80 1.75 2b78A1 ARG 280 HG2 0.04 0.05 -0.03 -0.04 1.67 1.70 2b78A1 ARG 280 HG3 0.08 0.26 0.04 -0.04 1.67 2.00 2b78A1 ARG 280 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2b78A1 ARG 280 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.14 2b78A1 ARG 281 H -0.11 0.47 -0.20 -0.55 8.46 8.07 2b78A1 ARG 281 HA -0.21 0.00 0.39 -0.75 4.34 3.77 2b78A1 ARG 281 HB2 -0.19 -0.03 0.13 -0.04 1.90 1.77 2b78A1 ARG 281 HB3 -0.37 0.10 0.20 -0.04 1.80 1.69 2b78A1 ARG 281 HG2 -1.06 0.03 -0.26 -0.04 1.67 0.35 2b78A1 ARG 281 HG3 -0.36 -0.04 0.03 -0.04 1.67 1.26 2b78A1 ARG 281 HD2 -0.29 -0.01 -0.01 -0.04 3.22 2.87 2b78A1 ARG 281 HD3 -0.24 -0.04 -0.02 -0.04 3.22 2.87 2b78A1 HIS 282 H -0.24 0.43 -0.25 -0.55 8.41 7.81 2b78A1 HIS 282 HA -0.29 0.15 0.79 -0.75 4.63 4.52 2b78A1 HIS 282 HB2 -0.34 0.04 0.05 -0.04 3.26 2.98 2b78A1 HIS 282 HB3 -0.21 -0.04 0.12 -0.04 3.20 3.02 2b78A1 HIS 282 HD2 -1.76 0.08 0.02 -0.04 6.97 5.27 2b78A1 HIS 282 HE1 -0.14 -0.04 -0.04 -0.04 7.75 7.49 2b78A1 HIS 283 H -0.01 0.33 -0.45 -0.55 8.41 7.74 2b78A1 HIS 283 HA -0.03 0.08 0.28 -0.75 4.63 4.20 2b78A1 HIS 283 HB2 -0.03 0.11 -0.12 -0.04 3.26 3.18 2b78A1 HIS 283 HB3 -0.03 -0.07 0.19 -0.04 3.20 3.24 2b78A1 HIS 283 HD2 -0.05 0.26 0.07 -0.04 6.97 7.21 2b78A1 HIS 283 HE1 -0.03 -0.07 -0.01 -0.04 7.75 7.59 2b78A1 LEU 284 H 0.05 0.50 -0.07 -0.55 8.37 8.30 2b78A1 LEU 284 HA -0.06 0.09 0.64 -0.75 4.35 4.28 2b78A1 LEU 284 HB2 0.10 -0.10 0.10 -0.04 1.64 1.71 2b78A1 LEU 284 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.50 2b78A1 LEU 284 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 2b78A1 LEU 284 HD13 0.12 -0.04 -0.10 -0.04 0.93 0.87 2b78A1 LEU 284 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 2b78A1 THR 285 H -0.18 0.20 0.19 -0.55 8.28 7.94 2b78A1 THR 285 HA 0.06 0.42 0.96 -0.75 4.39 5.07 2b78A1 THR 285 HB 0.01 -0.04 -0.26 -0.04 4.32 3.99 2b78A1 THR 285 HG23 0.00 0.00 -0.34 -0.04 1.22 0.85 2b78A1 TYR 286 H 0.20 0.65 0.33 -0.55 8.29 8.92 2b78A1 TYR 286 HA 0.04 0.13 0.89 -0.75 4.56 4.87 2b78A1 TYR 286 HB2 0.06 0.04 -0.06 -0.04 3.06 3.07 2b78A1 TYR 286 HB3 0.05 0.00 -0.12 -0.04 2.98 2.87 2b78A1 TYR 286 HD2 0.08 0.06 -0.30 -0.04 7.15 6.95 2b78A1 TYR 286 HE2 0.14 0.01 -0.20 -0.04 6.85 6.76 2b78A1 ASP 287 H 0.14 0.19 0.26 -0.55 8.40 8.43 2b78A1 ASP 287 HA 0.07 0.06 0.57 -0.75 4.63 4.58 2b78A1 ASP 287 HB2 0.08 0.08 0.26 -0.04 2.71 3.09 2b78A1 ASP 287 HB3 0.05 0.07 0.11 -0.04 2.70 2.90 2b78A1 ILE 288 H 0.13 0.36 0.16 -0.55 8.25 8.35 2b78A1 ILE 288 HA 0.06 0.33 1.00 -0.75 4.18 4.82 2b78A1 ILE 288 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 2b78A1 ILE 288 HG12 0.04 0.05 -0.08 -0.04 1.49 1.47 2b78A1 ILE 288 HG13 0.06 -0.12 -0.52 -0.04 1.21 0.59 2b78A1 ILE 288 HG23 0.01 -0.03 -0.24 -0.04 0.93 0.64 2b78A1 ILE 288 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 2b78A1 ILE 289 H 0.04 0.65 0.33 -0.55 8.25 8.72 2b78A1 ILE 289 HA -0.04 0.19 1.13 -0.75 4.18 4.71 2b78A1 ILE 289 HB 0.04 0.00 0.11 -0.04 1.89 2.00 2b78A1 ILE 289 HG12 0.02 -0.04 -0.08 -0.04 1.49 1.35 2b78A1 ILE 289 HG13 0.10 -0.01 -0.37 -0.04 1.21 0.88 2b78A1 ILE 289 HG23 0.02 -0.03 -0.16 -0.04 0.93 0.72 2b78A1 ILE 289 HD13 0.13 0.02 -0.17 -0.04 0.88 0.82 2b78A1 ILE 290 H -0.06 0.83 0.45 -0.55 8.25 8.92 2b78A1 ILE 290 HA -0.06 0.20 1.01 -0.75 4.18 4.58 2b78A1 ILE 290 HB -0.07 -0.12 0.18 -0.04 1.89 1.84 2b78A1 ILE 290 HG12 -0.18 0.04 -0.10 -0.04 1.49 1.21 2b78A1 ILE 290 HG13 -0.07 0.02 -0.23 -0.04 1.21 0.88 2b78A1 ILE 290 HG23 -0.39 -0.01 -0.14 -0.04 0.93 0.35 2b78A1 ILE 290 HD13 -0.19 -0.02 -0.16 -0.04 0.88 0.47 2b78A1 ILE 291 H 0.03 0.76 0.38 -0.55 8.25 8.87 2b78A1 ILE 291 HA 0.08 0.06 0.92 -0.75 4.18 4.49 2b78A1 ILE 291 HB 0.16 -0.02 0.19 -0.04 1.89 2.18 2b78A1 ILE 291 HG12 0.04 0.01 -0.24 -0.04 1.49 1.26 2b78A1 ILE 291 HG13 0.05 0.01 -0.45 -0.04 1.21 0.78 2b78A1 ILE 291 HG23 -0.11 -0.02 -0.05 -0.04 0.93 0.71 2b78A1 ILE 291 HD13 0.05 -0.00 -0.20 -0.04 0.88 0.69 2b78A1 ASP 292 H 0.18 0.29 0.01 -0.55 8.40 8.33 2b78A1 ASP 292 HA 0.06 0.33 0.72 -0.75 4.63 4.98 2b78A1 ASP 292 HB2 0.16 0.01 -0.29 -0.04 2.71 2.55 2b78A1 ASP 292 HB3 0.21 0.05 0.02 -0.04 2.70 2.95 2b78A1 PRO 293 HA -1.08 0.03 0.52 -0.51 4.44 3.40 2b78A1 PRO 293 HB2 -0.64 0.09 -0.02 -0.04 2.28 1.66 2b78A1 PRO 293 HB3 -1.84 -0.05 0.08 -0.04 2.02 0.18 2b78A1 PRO 293 HG2 -0.13 -0.01 0.08 -0.04 2.03 1.93 2b78A1 PRO 293 HG3 -0.52 0.01 0.02 -0.04 2.03 1.49 2b78A1 PRO 293 HD2 0.04 0.43 0.09 -0.04 3.68 4.20 2b78A1 PRO 293 HD3 -0.36 0.03 0.01 -0.04 3.65 3.28 2b78A1 PRO 294 HA -0.39 0.03 0.46 -0.51 4.44 4.04 2b78A1 PRO 294 HB2 0.11 0.01 0.07 -0.04 2.28 2.42 2b78A1 PRO 294 HB3 -0.77 0.00 0.12 -0.04 2.02 1.33 2b78A1 PRO 294 HG2 0.20 -0.01 0.14 -0.04 2.03 2.31 2b78A1 PRO 294 HG3 -0.07 0.11 0.16 -0.04 2.03 2.19 2b78A1 PRO 294 HD2 -0.20 0.05 0.24 -0.04 3.68 3.72 2b78A1 PRO 294 HD3 -0.30 0.12 0.33 -0.04 3.65 3.77 2b78A1 SER 295 H -0.35 0.15 0.16 -0.55 8.46 7.87 2b78A1 SER 295 HA -0.05 0.20 0.70 -0.75 4.49 4.59 2b78A1 SER 295 HB2 -0.19 0.05 -0.01 -0.04 3.95 3.76 2b78A1 SER 295 HB3 -0.09 0.02 0.02 -0.04 3.93 3.84 2b78A1 PHE 296 H -0.27 -0.05 -0.23 -0.55 8.34 7.24 2b78A1 PHE 296 HA -0.01 0.03 0.13 -0.75 4.62 4.02 2b78A1 PHE 296 HB2 -0.00 0.03 -0.11 -0.04 3.15 3.03 2b78A1 PHE 296 HB3 0.00 0.08 0.05 -0.04 3.06 3.15 2b78A1 PHE 296 HD2 0.01 0.04 -0.01 -0.04 7.28 7.27 2b78A1 PHE 296 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 2b78A1 PHE 296 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2b78A1 GLU 302 HA 0.02 -0.08 0.24 -0.75 4.29 3.72 2b78A1 VAL 303 H 0.06 0.05 0.24 -0.55 8.24 8.04 2b78A1 VAL 303 HA 0.13 0.05 0.56 -0.75 4.13 4.12 2b78A1 VAL 303 HB 0.17 -0.02 0.09 -0.04 2.12 2.31 2b78A1 VAL 303 HG13 0.19 -0.00 -0.02 -0.04 0.97 1.10 2b78A1 VAL 303 HG23 0.24 -0.01 0.04 -0.04 0.95 1.17 2b78A1 PHE 304 H 0.27 0.02 0.16 -0.55 8.34 8.23 2b78A1 PHE 304 HA 0.09 -0.01 0.36 -0.75 4.62 4.31 2b78A1 PHE 304 HB2 0.02 -0.04 0.15 -0.04 3.15 3.24 2b78A1 PHE 304 HB3 -0.14 0.03 0.02 -0.04 3.06 2.93 2b78A1 PHE 304 HD2 0.14 -0.06 -0.35 -0.04 7.28 6.97 2b78A1 PHE 304 HE2 0.26 -0.01 -0.19 -0.04 7.38 7.39 2b78A1 PHE 304 HZ 0.07 0.23 -0.44 -0.04 7.32 7.14 2b78A1 SER 305 H -0.48 0.12 0.09 -0.55 8.46 7.65 2b78A1 SER 305 HA 0.04 0.20 0.73 -0.75 4.49 4.70 2b78A1 SER 305 HB2 -0.05 0.16 0.07 -0.04 3.95 4.08 2b78A1 SER 305 HB3 -0.19 -0.00 0.19 -0.04 3.93 3.89 2b78A1 VAL 306 H 0.21 0.33 0.18 -0.55 8.24 8.41 2b78A1 VAL 306 HA 0.66 0.06 0.39 -0.75 4.13 4.49 2b78A1 VAL 306 HB 0.14 -0.06 0.16 -0.04 2.12 2.32 2b78A1 VAL 306 HG13 0.17 0.02 -0.14 -0.04 0.97 0.98 2b78A1 VAL 306 HG23 0.22 0.04 0.03 -0.04 0.95 1.20 2b78A1 SER 307 H 0.13 0.10 -0.02 -0.55 8.46 8.13 2b78A1 SER 307 HA 0.15 0.09 0.28 -0.75 4.49 4.26 2b78A1 SER 307 HB2 0.08 0.08 0.02 -0.04 3.95 4.09 2b78A1 SER 307 HB3 0.08 -0.02 0.04 -0.04 3.93 3.99 2b78A1 LYS 308 H 0.10 -0.05 -0.64 -0.55 8.42 7.28 2b78A1 LYS 308 HA 0.12 0.31 1.06 -0.75 4.32 5.05 2b78A1 LYS 308 HB2 0.02 -0.08 0.03 -0.04 1.87 1.79 2b78A1 LYS 308 HB3 0.05 0.04 -0.06 -0.04 1.79 1.78 2b78A1 LYS 308 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 2b78A1 LYS 308 HG3 0.04 0.07 -0.03 -0.04 1.46 1.51 2b78A1 LYS 308 HD2 0.06 -0.01 -0.74 -0.04 1.69 0.96 2b78A1 LYS 308 HD3 0.04 -0.08 -0.15 -0.04 1.68 1.45 2b78A1 LYS 308 HE2 0.03 0.02 -0.06 -0.04 2.99 2.93 2b78A1 LYS 308 HE3 0.03 0.06 -0.08 -0.04 2.99 2.96 2b78A1 ASP 309 H 0.05 0.64 0.17 -0.55 8.40 8.71 2b78A1 ASP 309 HA 0.13 0.29 1.08 -0.75 4.63 5.37 2b78A1 ASP 309 HB2 -0.74 0.01 0.08 -0.04 2.71 2.01 2b78A1 ASP 309 HB3 -0.08 -0.04 0.16 -0.04 2.70 2.70 2b78A1 TYR 310 H 0.48 0.48 0.02 -0.55 8.29 8.72 2b78A1 TYR 310 HA 0.46 -0.02 0.38 -0.75 4.56 4.62 2b78A1 TYR 310 HB2 0.36 0.19 0.20 -0.04 3.06 3.77 2b78A1 TYR 310 HB3 0.30 0.04 -0.02 -0.04 2.98 3.25 2b78A1 TYR 310 HD2 0.19 -0.04 -0.13 -0.04 7.15 7.13 2b78A1 TYR 310 HE2 0.08 0.07 -0.01 -0.04 6.85 6.94 2b78A1 HIS 311 H 0.49 0.18 -0.32 -0.55 8.41 8.22 2b78A1 HIS 311 HA 0.16 0.14 0.32 -0.75 4.63 4.50 2b78A1 HIS 311 HB2 0.08 0.02 -0.07 -0.04 3.26 3.25 2b78A1 HIS 311 HB3 0.13 0.05 0.14 -0.04 3.20 3.47 2b78A1 HIS 311 HD2 0.14 -0.04 -0.07 -0.04 6.97 6.96 2b78A1 HIS 311 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 2b78A1 LYS 312 H -0.30 0.42 -0.45 -0.55 8.42 7.53 2b78A1 LYS 312 HA -0.13 0.11 0.49 -0.75 4.32 4.04 2b78A1 LYS 312 HB2 0.22 0.14 0.13 -0.04 1.87 2.31 2b78A1 LYS 312 HB3 0.21 -0.05 0.03 -0.04 1.79 1.94 2b78A1 LYS 312 HG2 -0.21 0.04 0.02 -0.04 1.46 1.26 2b78A1 LYS 312 HG3 -0.83 -0.02 0.04 -0.04 1.46 0.61 2b78A1 LYS 312 HD2 -0.10 0.02 0.02 -0.04 1.69 1.59 2b78A1 LYS 312 HD3 -0.07 -0.04 0.06 -0.04 1.68 1.60 2b78A1 LYS 312 HE2 -0.23 -0.04 -0.00 -0.04 2.99 2.67 2b78A1 LYS 312 HE3 -0.14 0.04 0.01 -0.04 2.99 2.85 2b78A1 LEU 313 H 0.05 0.38 -0.08 -0.55 8.37 8.18 2b78A1 LEU 313 HA 0.08 0.01 0.42 -0.75 4.35 4.10 2b78A1 LEU 313 HB2 -0.37 0.15 0.12 -0.04 1.64 1.49 2b78A1 LEU 313 HB3 -0.10 -0.04 0.01 -0.04 1.64 1.47 2b78A1 LEU 313 HG 0.02 0.08 0.06 -0.04 1.64 1.75 2b78A1 LEU 313 HD13 -1.15 -0.02 -0.01 -0.04 0.93 -0.29 2b78A1 LEU 313 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.68 2b78A1 ILE 314 H -0.02 0.35 -0.17 -0.55 8.25 7.86 2b78A1 ILE 314 HA -0.10 0.03 0.37 -0.75 4.18 3.73 2b78A1 ILE 314 HB -0.00 0.08 0.13 -0.04 1.89 2.05 2b78A1 ILE 314 HG12 0.20 -0.02 -0.04 -0.04 1.49 1.59 2b78A1 ILE 314 HG13 0.17 -0.03 -0.04 -0.04 1.21 1.27 2b78A1 ILE 314 HG23 -0.41 0.06 -0.24 -0.04 0.93 0.30 2b78A1 ILE 314 HD13 0.11 -0.00 -0.07 -0.04 0.88 0.87 2b78A1 ARG 315 H -0.10 0.46 -0.11 -0.55 8.46 8.16 2b78A1 ARG 315 HA -0.19 0.24 0.38 -0.75 4.34 4.02 2b78A1 ARG 315 HB2 -0.03 0.10 0.23 -0.04 1.90 2.15 2b78A1 ARG 315 HB3 -0.09 -0.09 0.20 -0.04 1.80 1.79 2b78A1 ARG 315 HG2 -0.08 -0.06 -0.21 -0.04 1.67 1.28 2b78A1 ARG 315 HG3 -0.06 0.10 0.05 -0.04 1.67 1.73 2b78A1 ARG 315 HD2 -0.01 -0.09 -0.01 -0.04 3.22 3.08 2b78A1 ARG 315 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2b78A1 GLN 316 H -0.30 0.53 -0.08 -0.55 8.47 8.08 2b78A1 GLN 316 HA -0.31 0.08 0.48 -0.75 4.36 3.85 2b78A1 GLN 316 HB2 -1.25 0.06 0.12 -0.04 2.15 1.04 2b78A1 GLN 316 HB3 -1.21 -0.06 0.03 -0.04 2.02 0.73 2b78A1 GLN 316 HG2 -0.18 0.02 0.00 -0.04 2.40 2.20 2b78A1 GLN 316 HG3 -0.16 0.08 0.09 -0.04 2.39 2.36 2b78A1 GLN 316 HE21 0.17 -0.08 -0.01 -0.04 6.97 7.01 2b78A1 GLN 316 HE22 0.06 0.03 0.01 -0.04 7.69 7.75 2b78A1 GLY 317 H -0.35 0.46 -0.34 -0.55 8.43 7.65 2b78A1 GLY 317 HA2 0.18 -0.02 0.37 -0.51 4.01 4.03 2b78A1 GLY 317 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 2b78A1 LEU 318 H -0.20 0.56 -0.24 -0.55 8.37 7.95 2b78A1 LEU 318 HA -0.09 -0.01 0.35 -0.75 4.35 3.85 2b78A1 LEU 318 HB2 -0.21 0.21 0.13 -0.04 1.64 1.73 2b78A1 LEU 318 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.42 2b78A1 LEU 318 HG -0.49 0.11 0.02 -0.04 1.64 1.24 2b78A1 LEU 318 HD13 -0.96 -0.00 -0.13 -0.04 0.93 -0.20 2b78A1 LEU 318 HD23 -0.25 -0.03 -0.06 -0.04 0.89 0.50 2b78A1 GLU 319 H -0.11 0.24 -0.54 -0.55 8.60 7.64 2b78A1 GLU 319 HA -0.03 0.04 0.41 -0.75 4.29 3.95 2b78A1 GLU 319 HB2 -0.07 0.17 0.08 -0.04 2.09 2.24 2b78A1 GLU 319 HB3 -0.02 -0.07 0.05 -0.04 1.99 1.91 2b78A1 GLU 319 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.22 2b78A1 GLU 319 HG3 -0.11 0.27 0.10 -0.04 2.34 2.56 2b78A1 ILE 320 H 0.04 0.38 -0.36 -0.55 8.25 7.76 2b78A1 ILE 320 HA 0.07 0.22 0.86 -0.75 4.18 4.57 2b78A1 ILE 320 HB 0.22 0.15 0.27 -0.04 1.89 2.50 2b78A1 ILE 320 HG12 0.21 0.12 0.08 -0.04 1.49 1.86 2b78A1 ILE 320 HG13 0.24 0.01 -0.08 -0.04 1.21 1.34 2b78A1 ILE 320 HG23 0.13 -0.04 -0.19 -0.04 0.93 0.79 2b78A1 ILE 320 HD13 0.40 -0.06 -0.05 -0.04 0.88 1.12 2b78A1 LEU 321 H 0.04 0.37 -0.27 -0.55 8.37 7.96 2b78A1 LEU 321 HA 0.11 0.11 0.89 -0.75 4.35 4.71 2b78A1 LEU 321 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 2b78A1 LEU 321 HB3 0.02 0.06 0.10 -0.04 1.64 1.79 2b78A1 LEU 321 HG 0.06 0.14 -0.11 -0.04 1.64 1.68 2b78A1 LEU 321 HD13 0.08 0.03 -0.14 -0.04 0.93 0.85 2b78A1 LEU 321 HD23 0.04 -0.04 -0.26 -0.04 0.89 0.59 2b78A1 SER 322 H 0.07 0.66 0.17 -0.55 8.46 8.82 2b78A1 SER 322 HA 0.02 0.03 0.26 -0.75 4.49 4.04 2b78A1 SER 322 HB2 0.04 0.02 -0.06 -0.04 3.95 3.90 2b78A1 SER 322 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2b78A1 GLU 323 H 0.01 0.06 0.13 -0.55 8.60 8.26 2b78A1 GLU 323 HA 0.02 0.08 0.50 -0.75 4.29 4.14 2b78A1 GLU 323 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 2b78A1 GLU 323 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2b78A1 GLU 323 HG2 0.01 0.02 -0.08 -0.04 2.34 2.25 2b78A1 GLU 323 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 2b78A1 ASN 324 H 0.03 0.14 0.21 -0.55 8.53 8.36 2b78A1 ASN 324 HA 0.03 -0.10 0.37 -0.75 4.76 4.30 2b78A1 ASN 324 HB2 0.02 0.21 -0.11 -0.04 2.88 2.97 2b78A1 ASN 324 HB3 0.02 -0.01 0.21 -0.04 2.79 2.97 2b78A1 ASN 324 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2b78A1 ASN 324 HD22 0.01 0.05 -0.13 -0.04 7.74 7.63 2b78A1 GLY 325 H 0.04 0.24 -0.29 -0.55 8.43 7.88 2b78A1 GLY 325 HA2 0.05 0.15 0.59 -0.51 4.01 4.28 2b78A1 GLY 325 HA3 0.05 0.08 0.32 -0.51 4.01 3.96 2b78A1 LEU 326 H 0.05 0.62 0.49 -0.55 8.37 8.99 2b78A1 LEU 326 HA 0.05 0.29 1.16 -0.75 4.35 5.10 2b78A1 LEU 326 HB2 0.04 -0.06 0.08 -0.04 1.64 1.66 2b78A1 LEU 326 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.57 2b78A1 LEU 326 HG 0.04 0.06 -0.33 -0.04 1.64 1.37 2b78A1 LEU 326 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 2b78A1 LEU 326 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 2b78A1 ILE 327 H 0.06 0.65 0.39 -0.55 8.25 8.80 2b78A1 ILE 327 HA 0.04 0.24 1.05 -0.75 4.18 4.76 2b78A1 ILE 327 HB 0.10 -0.03 0.11 -0.04 1.89 2.03 2b78A1 ILE 327 HG12 0.03 0.04 -0.10 -0.04 1.49 1.42 2b78A1 ILE 327 HG13 0.06 0.02 -0.30 -0.04 1.21 0.95 2b78A1 ILE 327 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.75 2b78A1 ILE 327 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.61 2b78A1 ILE 328 H 0.02 0.64 0.29 -0.55 8.25 8.65 2b78A1 ILE 328 HA 0.06 0.28 0.99 -0.75 4.18 4.76 2b78A1 ILE 328 HB -0.10 -0.09 0.20 -0.04 1.89 1.86 2b78A1 ILE 328 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 2b78A1 ILE 328 HG13 -0.01 -0.01 -0.32 -0.04 1.21 0.83 2b78A1 ILE 328 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.59 2b78A1 ILE 328 HD13 -0.08 -0.00 -0.15 -0.04 0.88 0.61 2b78A1 ALA 329 H 0.18 0.71 0.23 -0.55 8.40 8.96 2b78A1 ALA 329 HA 0.28 0.11 0.96 -0.75 4.34 4.94 2b78A1 ALA 329 HB3 0.27 -0.01 0.07 -0.04 1.41 1.70 2b78A1 SER 330 H 0.26 0.78 0.45 -0.55 8.46 9.40 2b78A1 SER 330 HA 0.12 0.37 1.20 -0.75 4.49 5.43 2b78A1 SER 330 HB2 0.05 -0.05 -0.06 -0.04 3.95 3.84 2b78A1 SER 330 HB3 0.08 0.09 0.10 -0.04 3.93 4.16 2b78A1 THR 331 H -0.15 0.47 0.33 -0.55 8.28 8.38 2b78A1 THR 331 HA -0.12 0.10 0.54 -0.75 4.39 4.15 2b78A1 THR 331 HB -0.48 0.14 -0.06 -0.04 4.32 3.88 2b78A1 THR 331 HG23 -1.17 0.06 -0.04 -0.04 1.22 0.03 2b78A1 ASN 332 H -0.15 0.18 0.11 -0.55 8.53 8.12 2b78A1 ASN 332 HA 0.05 0.27 0.73 -0.75 4.76 5.05 2b78A1 ASN 332 HB2 -0.21 -0.06 0.05 -0.04 2.88 2.62 2b78A1 ASN 332 HB3 -0.10 0.01 0.12 -0.04 2.79 2.78 2b78A1 ASN 332 HD21 -0.34 -0.02 -0.12 -0.04 7.03 6.51 2b78A1 ASN 332 HD22 -0.48 -0.02 -0.07 -0.04 7.74 7.12 2b78A1 ALA 333 H -0.13 0.04 -0.09 -0.55 8.40 7.67 2b78A1 ALA 333 HA -0.05 0.03 0.53 -0.75 4.34 4.10 2b78A1 ALA 333 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2b78A1 ALA 334 H -0.03 0.16 0.31 -0.55 8.40 8.29 2b78A1 ALA 334 HA 0.09 0.21 0.41 -0.75 4.34 4.30 2b78A1 ALA 334 HB3 0.01 0.00 0.13 -0.04 1.41 1.52 2b78A1 ASN 335 H 0.01 -0.03 -0.22 -0.55 8.53 7.75 2b78A1 ASN 335 HA 0.03 0.14 0.53 -0.75 4.76 4.71 2b78A1 ASN 335 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2b78A1 ASN 335 HB3 0.03 0.00 0.07 -0.04 2.79 2.85 2b78A1 ASN 335 HD21 0.04 -0.08 -0.01 -0.04 7.03 6.95 2b78A1 ASN 335 HD22 0.04 0.03 -0.10 -0.04 7.74 7.67 2b78A1 MET 336 H 0.01 0.36 -0.42 -0.55 8.47 7.87 2b78A1 MET 336 HA 0.04 0.12 0.94 -0.75 4.52 4.87 2b78A1 MET 336 HB2 -0.04 0.02 0.04 -0.04 2.15 2.14 2b78A1 MET 336 HB3 0.02 0.10 -0.13 -0.04 2.03 1.98 2b78A1 MET 336 HG2 0.07 0.06 -0.04 -0.04 2.63 2.67 2b78A1 MET 336 HG3 0.05 -0.16 -0.11 -0.04 2.56 2.30 2b78A1 MET 336 HE3 0.15 0.04 -0.37 -0.04 2.10 1.88 2b78A1 THR 337 H 0.06 0.05 0.12 -0.55 8.28 7.96 2b78A1 THR 337 HA 0.04 0.29 0.54 -0.75 4.39 4.51 2b78A1 THR 337 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 2b78A1 THR 337 HG23 0.04 0.05 0.01 -0.04 1.22 1.28 2b78A1 VAL 338 H 0.06 0.22 0.14 -0.55 8.24 8.11 2b78A1 VAL 338 HA 0.19 0.16 0.38 -0.75 4.13 4.10 2b78A1 VAL 338 HB 0.07 -0.05 0.12 -0.04 2.12 2.22 2b78A1 VAL 338 HG13 0.18 0.01 -0.15 -0.04 0.97 0.97 2b78A1 VAL 338 HG23 0.00 0.04 0.03 -0.04 0.95 0.99 2b78A1 SER 339 H 0.08 0.09 -0.11 -0.55 8.46 7.98 2b78A1 SER 339 HA 0.06 0.14 0.43 -0.75 4.49 4.37 2b78A1 SER 339 HB2 0.02 0.08 -0.01 -0.04 3.95 4.01 2b78A1 SER 339 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 2b78A1 GLN 340 H 0.09 0.02 -0.29 -0.55 8.47 7.74 2b78A1 GLN 340 HA 0.07 0.11 0.40 -0.75 4.36 4.18 2b78A1 GLN 340 HB2 0.09 -0.07 0.13 -0.04 2.15 2.27 2b78A1 GLN 340 HB3 0.10 0.06 -0.05 -0.04 2.02 2.09 2b78A1 GLN 340 HG2 0.06 0.08 0.05 -0.04 2.40 2.55 2b78A1 GLN 340 HG3 0.05 -0.05 0.05 -0.04 2.39 2.41 2b78A1 GLN 340 HE21 0.04 0.05 0.05 -0.04 6.97 7.07 2b78A1 GLN 340 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 2b78A1 PHE 341 H 0.25 0.48 -0.35 -0.55 8.34 8.17 2b78A1 PHE 341 HA 0.00 0.01 0.38 -0.75 4.62 4.26 2b78A1 PHE 341 HB2 0.03 0.08 -0.02 -0.04 3.15 3.20 2b78A1 PHE 341 HB3 0.17 0.13 0.09 -0.04 3.06 3.41 2b78A1 PHE 341 HD2 -0.02 -0.03 -0.07 -0.04 7.28 7.12 2b78A1 PHE 341 HE2 -0.98 0.04 -0.15 -0.04 7.38 6.25 2b78A1 PHE 341 HZ -0.21 -0.02 -0.45 -0.04 7.32 6.61 2b78A1 LYS 342 H 0.16 0.58 -0.08 -0.55 8.42 8.52 2b78A1 LYS 342 HA -0.36 0.02 0.35 -0.75 4.32 3.58 2b78A1 LYS 342 HB2 -0.08 0.10 0.13 -0.04 1.87 1.98 2b78A1 LYS 342 HB3 -0.09 0.08 0.08 -0.04 1.79 1.82 2b78A1 LYS 342 HG2 -0.31 -0.00 -0.06 -0.04 1.46 1.05 2b78A1 LYS 342 HG3 -0.85 -0.02 0.04 -0.04 1.46 0.59 2b78A1 LYS 342 HD2 -0.35 -0.01 -0.03 -0.04 1.69 1.26 2b78A1 LYS 342 HD3 -0.25 -0.01 -0.03 -0.04 1.68 1.35 2b78A1 LYS 342 HE2 -0.64 0.02 -0.03 -0.04 2.99 2.30 2b78A1 LYS 342 HE3 -1.84 -0.01 -0.03 -0.04 2.99 1.07 2b78A1 LYS 343 H 0.02 0.42 -0.47 -0.55 8.42 7.83 2b78A1 LYS 343 HA 0.01 0.04 0.41 -0.75 4.32 4.02 2b78A1 LYS 343 HB2 0.05 0.13 0.14 -0.04 1.87 2.15 2b78A1 LYS 343 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.75 2b78A1 LYS 343 HG2 0.01 -0.02 0.01 -0.04 1.46 1.41 2b78A1 LYS 343 HG3 0.01 0.18 0.03 -0.04 1.46 1.63 2b78A1 LYS 343 HD2 0.03 -0.06 -0.05 -0.04 1.69 1.57 2b78A1 LYS 343 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2b78A1 LYS 343 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2b78A1 LYS 343 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2b78A1 GLN 344 H 0.05 0.41 -0.26 -0.55 8.47 8.12 2b78A1 GLN 344 HA 0.13 0.05 0.48 -0.75 4.36 4.27 2b78A1 GLN 344 HB2 0.13 0.20 0.16 -0.04 2.15 2.60 2b78A1 GLN 344 HB3 0.31 -0.18 -0.10 -0.04 2.02 2.01 2b78A1 GLN 344 HG2 0.16 0.12 0.04 -0.04 2.40 2.68 2b78A1 GLN 344 HG3 0.27 -0.00 -0.03 -0.04 2.39 2.59 2b78A1 GLN 344 HE21 0.07 0.02 0.02 -0.04 6.97 7.04 2b78A1 GLN 344 HE22 0.09 0.01 -0.01 -0.04 7.69 7.74 2b78A1 ILE 345 H -0.08 0.45 -0.20 -0.55 8.25 7.87 2b78A1 ILE 345 HA 0.11 -0.01 0.39 -0.75 4.18 3.92 2b78A1 ILE 345 HB -0.08 0.14 0.13 -0.04 1.89 2.04 2b78A1 ILE 345 HG12 -0.14 -0.06 -0.06 -0.04 1.49 1.19 2b78A1 ILE 345 HG13 -0.58 0.13 -0.03 -0.04 1.21 0.69 2b78A1 ILE 345 HG23 0.10 -0.00 -0.15 -0.04 0.93 0.83 2b78A1 ILE 345 HD13 -0.54 -0.01 -0.09 -0.04 0.88 0.20 2b78A1 GLU 346 H 0.05 0.60 -0.06 -0.55 8.60 8.65 2b78A1 GLU 346 HA 0.14 0.07 0.32 -0.75 4.29 4.07 2b78A1 GLU 346 HB2 0.05 0.04 0.12 -0.04 2.09 2.26 2b78A1 GLU 346 HB3 0.09 0.01 -0.01 -0.04 1.99 2.03 2b78A1 GLU 346 HG2 0.07 0.19 0.05 -0.04 2.34 2.61 2b78A1 GLU 346 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 2b78A1 LYS 347 H 0.08 0.35 -0.43 -0.55 8.42 7.87 2b78A1 LYS 347 HA 0.05 0.02 0.38 -0.75 4.32 4.01 2b78A1 LYS 347 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 2b78A1 LYS 347 HB3 0.10 0.05 0.14 -0.04 1.79 2.04 2b78A1 LYS 347 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.22 2b78A1 LYS 347 HG3 -0.06 -0.02 0.06 -0.04 1.46 1.39 2b78A1 LYS 347 HD2 -0.16 0.00 0.02 -0.04 1.69 1.51 2b78A1 LYS 347 HD3 -0.51 -0.05 0.02 -0.04 1.68 1.09 2b78A1 LYS 347 HE2 -0.71 -0.02 -0.02 -0.04 2.99 2.20 2b78A1 LYS 347 HE3 -0.21 -0.00 0.00 -0.04 2.99 2.74 2b78A1 GLY 348 H 0.14 0.35 -0.21 -0.55 8.43 8.16 2b78A1 GLY 348 HA2 0.09 0.02 0.48 -0.51 4.01 4.09 2b78A1 GLY 348 HA3 0.02 -0.06 0.36 -0.51 4.01 3.82 2b78A1 PHE 349 H 0.15 0.40 -0.22 -0.55 8.34 8.12 2b78A1 PHE 349 HA -0.10 0.03 0.41 -0.75 4.62 4.21 2b78A1 PHE 349 HB2 -0.25 0.03 0.06 -0.04 3.15 2.95 2b78A1 PHE 349 HB3 -0.17 0.14 -0.14 -0.04 3.06 2.85 2b78A1 PHE 349 HD2 -0.27 0.08 -0.17 -0.04 7.28 6.89 2b78A1 PHE 349 HE2 -0.21 -0.03 -0.15 -0.04 7.38 6.95 2b78A1 PHE 349 HZ -0.18 -0.04 -0.18 -0.04 7.32 6.87 2b78A1 GLY 350 H 0.11 0.31 -0.31 -0.55 8.43 8.00 2b78A1 GLY 350 HA2 0.07 0.00 0.29 -0.51 4.01 3.87 2b78A1 GLY 350 HA3 0.06 -0.03 0.42 -0.51 4.01 3.95 2b78A1 LYS 351 H 0.06 0.08 0.17 -0.55 8.42 8.18 2b78A1 LYS 351 HA 0.08 0.22 0.75 -0.75 4.32 4.62 2b78A1 LYS 351 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 2b78A1 LYS 351 HB3 0.04 -0.03 0.03 -0.04 1.79 1.80 2b78A1 LYS 351 HG2 0.04 -0.04 0.09 -0.04 1.46 1.51 2b78A1 LYS 351 HG3 0.04 0.04 -0.04 -0.04 1.46 1.46 2b78A1 LYS 351 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2b78A1 LYS 351 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2b78A1 LYS 351 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2b78A1 LYS 351 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 2b78A1 GLN 352 H 0.14 0.49 -0.18 -0.55 8.47 8.37 2b78A1 GLN 352 HA 0.10 -0.06 0.48 -0.75 4.36 4.13 2b78A1 GLN 352 HB2 0.10 -0.07 0.12 -0.04 2.15 2.25 2b78A1 GLN 352 HB3 0.25 0.15 0.12 -0.04 2.02 2.51 2b78A1 GLN 352 HG2 0.27 0.15 -0.22 -0.04 2.40 2.55 2b78A1 GLN 352 HG3 0.11 -0.09 0.06 -0.04 2.39 2.44 2b78A1 GLN 352 HE21 0.03 0.06 0.00 -0.04 6.97 7.03 2b78A1 GLN 352 HE22 0.07 -0.02 0.02 -0.04 7.69 7.72 2b78A1 LYS 353 H 0.08 0.03 0.20 -0.55 8.42 8.17 2b78A1 LYS 353 HA 0.01 0.06 0.46 -0.75 4.32 4.09 2b78A1 LYS 353 HB2 0.02 -0.01 0.13 -0.04 1.87 1.97 2b78A1 LYS 353 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.75 2b78A1 LYS 353 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2b78A1 LYS 353 HG3 0.02 0.02 0.14 -0.04 1.46 1.59 2b78A1 LYS 353 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2b78A1 LYS 353 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.65 2b78A1 LYS 353 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2b78A1 LYS 353 HE3 0.01 0.04 0.03 -0.04 2.99 3.03 2b78A1 HIS 354 H -0.33 0.22 0.24 -0.55 8.41 7.99 2b78A1 HIS 354 HA -0.16 0.21 0.64 -0.75 4.63 4.57 2b78A1 HIS 354 HB2 -0.65 -0.05 -0.03 -0.04 3.26 2.48 2b78A1 HIS 354 HB3 -0.58 0.13 -0.21 -0.04 3.20 2.50 2b78A1 HIS 354 HD2 -1.05 -0.09 -0.27 -0.04 6.97 5.51 2b78A1 HIS 354 HE1 -0.16 0.08 -0.07 -0.04 7.75 7.55 2b78A1 THR 355 H -0.12 0.67 0.33 -0.55 8.28 8.60 2b78A1 THR 355 HA -0.15 0.15 0.98 -0.75 4.39 4.62 2b78A1 THR 355 HB -0.04 -0.06 0.07 -0.04 4.32 4.25 2b78A1 THR 355 HG23 -0.01 0.02 -0.09 -0.04 1.22 1.10 2b78A1 TYR 356 H 0.14 0.18 0.14 -0.55 8.29 8.19 2b78A1 TYR 356 HA 0.00 0.11 0.82 -0.75 4.56 4.73 2b78A1 TYR 356 HB2 -0.04 -0.00 0.17 -0.04 3.06 3.15 2b78A1 TYR 356 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 2b78A1 TYR 356 HD2 -0.17 0.02 -0.02 -0.04 7.15 6.93 2b78A1 TYR 356 HE2 -0.54 0.01 -0.07 -0.04 6.85 6.21 2b78A1 LEU 357 H 0.08 0.61 0.50 -0.55 8.37 9.02 2b78A1 LEU 357 HA 0.07 0.12 0.68 -0.75 4.35 4.46 2b78A1 LEU 357 HB2 0.06 0.03 0.06 -0.04 1.64 1.75 2b78A1 LEU 357 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 2b78A1 LEU 357 HG 0.02 -0.03 -0.00 -0.04 1.64 1.59 2b78A1 LEU 357 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 2b78A1 LEU 357 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2b78A1 ASP 358 H 0.20 0.31 0.25 -0.55 8.40 8.61 2b78A1 ASP 358 HA 0.11 0.12 0.50 -0.75 4.63 4.61 2b78A1 ASP 358 HB2 0.06 0.22 -0.27 -0.04 2.71 2.68 2b78A1 ASP 358 HB3 0.07 -0.09 -0.11 -0.04 2.70 2.53 2b78A1 LEU 359 H 0.04 0.30 0.16 -0.55 8.37 8.33 2b78A1 LEU 359 HA -0.18 0.34 0.92 -0.75 4.35 4.68 2b78A1 LEU 359 HB2 -0.11 0.00 -0.01 -0.04 1.64 1.48 2b78A1 LEU 359 HB3 -0.02 -0.02 0.10 -0.04 1.64 1.65 2b78A1 LEU 359 HG -0.19 -0.01 -0.32 -0.04 1.64 1.08 2b78A1 LEU 359 HD13 -0.90 0.02 -0.04 -0.04 0.93 -0.03 2b78A1 LEU 359 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 2b78A1 GLN 360 H -0.12 0.61 0.33 -0.55 8.47 8.74 2b78A1 GLN 360 HA -0.05 0.17 0.92 -0.75 4.36 4.64 2b78A1 GLN 360 HB2 -0.04 -0.06 0.02 -0.04 2.15 2.03 2b78A1 GLN 360 HB3 -0.03 0.03 0.01 -0.04 2.02 1.99 2b78A1 GLN 360 HG2 -0.01 0.06 -0.11 -0.04 2.40 2.31 2b78A1 GLN 360 HG3 -0.01 -0.06 -0.30 -0.04 2.39 1.99 2b78A1 GLN 360 HE21 0.02 0.00 -0.11 -0.04 6.97 6.84 2b78A1 GLN 360 HE22 0.01 0.00 -0.17 -0.04 7.69 7.50 2b78A1 GLN 361 H -0.07 0.17 0.06 -0.55 8.47 8.08 2b78A1 GLN 361 HA -0.14 0.20 0.63 -0.75 4.36 4.30 2b78A1 GLN 361 HB2 -0.09 0.01 0.05 -0.04 2.15 2.08 2b78A1 GLN 361 HB3 -0.13 -0.06 0.21 -0.04 2.02 2.00 2b78A1 GLN 361 HG2 -0.15 0.11 -0.09 -0.04 2.40 2.22 2b78A1 GLN 361 HG3 -0.11 -0.09 -0.35 -0.04 2.39 1.79 2b78A1 GLN 361 HE21 -0.04 -0.05 0.01 -0.04 6.97 6.84 2b78A1 GLN 361 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.52 2b78A1 LEU 362 H -0.18 0.12 0.12 -0.55 8.37 7.89 2b78A1 LEU 362 HA -0.22 0.06 0.40 -0.75 4.35 3.83 2b78A1 LEU 362 HB2 -0.13 -0.01 0.12 -0.04 1.64 1.58 2b78A1 LEU 362 HB3 -0.08 0.21 0.09 -0.04 1.64 1.82 2b78A1 LEU 362 HG -0.48 -0.17 0.13 -0.04 1.64 1.08 2b78A1 LEU 362 HD13 -0.41 0.02 0.09 -0.04 0.93 0.59 2b78A1 LEU 362 HD23 -0.78 -0.01 0.07 -0.04 0.89 0.13 2b78A1 PRO 363 HA 0.04 0.13 0.58 -0.51 4.44 4.68 2b78A1 PRO 363 HB2 0.13 -0.03 0.10 -0.04 2.28 2.44 2b78A1 PRO 363 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 2b78A1 PRO 363 HG2 0.19 -0.14 0.10 -0.04 2.03 2.15 2b78A1 PRO 363 HG3 -0.03 0.04 0.14 -0.04 2.03 2.14 2b78A1 PRO 363 HD2 -0.28 -0.02 0.33 -0.04 3.68 3.67 2b78A1 PRO 363 HD3 -0.14 0.35 0.28 -0.04 3.65 4.09 2b78A1 SER 364 H 0.13 0.15 0.13 -0.55 8.46 8.33 2b78A1 SER 364 HA 0.09 0.11 0.20 -0.75 4.49 4.14 2b78A1 SER 364 HB2 0.17 0.09 0.05 -0.04 3.95 4.22 2b78A1 SER 364 HB3 0.11 0.02 0.13 -0.04 3.93 4.15 2b78A1 ASP 365 H 0.12 -0.02 -0.35 -0.55 8.40 7.60 2b78A1 ASP 365 HA -0.12 0.22 0.54 -0.75 4.63 4.51 2b78A1 ASP 365 HB2 -0.35 0.25 0.15 -0.04 2.71 2.72 2b78A1 ASP 365 HB3 -1.17 0.03 0.08 -0.04 2.70 1.60 2b78A1 PHE 366 H 0.26 0.33 -0.26 -0.55 8.34 8.13 2b78A1 PHE 366 HA -0.05 0.04 0.58 -0.75 4.62 4.45 2b78A1 PHE 366 HB2 -0.08 0.10 0.18 -0.04 3.15 3.31 2b78A1 PHE 366 HB3 -0.09 -0.02 0.14 -0.04 3.06 3.06 2b78A1 PHE 366 HD2 0.02 0.02 -0.03 -0.04 7.28 7.26 2b78A1 PHE 366 HE2 0.04 0.02 -0.16 -0.04 7.38 7.23 2b78A1 PHE 366 HZ -0.00 -0.09 -0.07 -0.04 7.32 7.11 2b78A1 ALA 367 H -0.05 0.40 -0.55 -0.55 8.40 7.65 2b78A1 ALA 367 HA 0.01 0.03 0.26 -0.75 4.34 3.89 2b78A1 ALA 367 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.31 2b78A1 VAL 368 H 0.00 0.15 0.16 -0.55 8.24 8.00 2b78A1 VAL 368 HA 0.01 0.13 0.85 -0.75 4.13 4.37 2b78A1 VAL 368 HB 0.00 -0.01 -0.09 -0.04 2.12 1.98 2b78A1 VAL 368 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.84 2b78A1 VAL 368 HG23 -0.00 -0.01 -0.11 -0.04 0.95 0.78 2b78A1 ASN 369 H 0.03 0.12 0.07 -0.55 8.53 8.20 2b78A1 ASN 369 HA -0.00 0.23 0.65 -0.75 4.76 4.88 2b78A1 ASN 369 HB2 0.04 0.02 -0.06 -0.04 2.88 2.84 2b78A1 ASN 369 HB3 0.05 -0.04 0.21 -0.04 2.79 2.97 2b78A1 ASN 369 HD21 0.04 0.51 0.19 -0.04 7.03 7.73 2b78A1 ASN 369 HD22 0.10 -0.22 0.11 -0.04 7.74 7.69 2b78A1 VAL 370 H -0.01 0.30 0.14 -0.55 8.24 8.13 2b78A1 VAL 370 HA -0.00 0.06 0.27 -0.75 4.13 3.71 2b78A1 VAL 370 HB -0.01 0.02 0.03 -0.04 2.12 2.13 2b78A1 VAL 370 HG13 -0.00 0.03 0.04 -0.04 0.97 0.99 2b78A1 VAL 370 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 2b78A1 GLN 371 H -0.00 0.08 -0.34 -0.55 8.47 7.67 2b78A1 GLN 371 HA -0.01 0.15 0.57 -0.75 4.36 4.33 2b78A1 GLN 371 HB2 -0.00 0.04 -0.06 -0.04 2.15 2.08 2b78A1 GLN 371 HB3 -0.01 0.04 -0.07 -0.04 2.02 1.93 2b78A1 GLN 371 HG2 -0.02 0.14 0.19 -0.04 2.40 2.67 2b78A1 GLN 371 HG3 -0.02 0.02 0.09 -0.04 2.39 2.44 2b78A1 GLN 371 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.93 2b78A1 GLN 371 HE22 -0.02 0.10 0.07 -0.04 7.69 7.81 2b78A1 ASP 372 H 0.01 0.52 -0.60 -0.55 8.40 7.79 2b78A1 ASP 372 HA 0.02 0.14 0.74 -0.75 4.63 4.77 2b78A1 ASP 372 HB2 0.04 0.07 -0.16 -0.04 2.71 2.61 2b78A1 ASP 372 HB3 0.06 -0.03 0.19 -0.04 2.70 2.87 2b78A1 GLU 373 H 0.01 0.25 -0.01 -0.55 8.60 8.31 2b78A1 GLU 373 HA 0.01 0.13 0.37 -0.75 4.29 4.05 2b78A1 GLU 373 HB2 0.01 0.09 0.11 -0.04 2.09 2.25 2b78A1 GLU 373 HB3 0.01 -0.02 0.01 -0.04 1.99 1.96 2b78A1 GLU 373 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2b78A1 GLU 373 HG3 0.00 -0.01 0.07 -0.04 2.34 2.37 2b78A1 SER 374 H 0.03 0.06 -0.40 -0.55 8.46 7.60 2b78A1 SER 374 HA 0.04 0.13 0.35 -0.75 4.49 4.26 2b78A1 SER 374 HB2 0.04 0.08 0.05 -0.04 3.95 4.09 2b78A1 SER 374 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 2b78A1 SER 375 H 0.06 0.48 -0.36 -0.55 8.46 8.10 2b78A1 SER 375 HA 0.15 0.04 0.51 -0.75 4.49 4.44 2b78A1 SER 375 HB2 0.12 -0.04 0.16 -0.04 3.95 4.14 2b78A1 SER 375 HB3 0.12 -0.07 0.16 -0.04 3.93 4.10 2b78A1 ASN 376 H 0.02 0.45 -0.35 -0.55 8.53 8.11 2b78A1 ASN 376 HA -0.12 0.03 0.60 -0.75 4.76 4.51 2b78A1 ASN 376 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 2b78A1 ASN 376 HB3 -0.04 0.08 0.27 -0.04 2.79 3.06 2b78A1 ASN 376 HD21 -0.07 0.00 0.04 -0.04 7.03 6.97 2b78A1 ASN 376 HD22 -0.04 0.01 0.05 -0.04 7.74 7.72 2b78A1 TYR 377 H -0.13 0.33 0.09 -0.55 8.29 8.03 2b78A1 TYR 377 HA -0.04 0.20 0.25 -0.75 4.56 4.22 2b78A1 TYR 377 HB2 -0.04 0.00 -0.18 -0.04 3.06 2.81 2b78A1 TYR 377 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 2b78A1 TYR 377 HD2 -0.02 0.07 -0.07 -0.04 7.15 7.09 2b78A1 TYR 377 HE2 0.01 -0.05 0.01 -0.04 6.85 6.78 2b78A1 LEU 378 H -0.54 -0.02 -0.09 -0.55 8.37 7.17 2b78A1 LEU 378 HA -0.08 0.19 0.68 -0.75 4.35 4.39 2b78A1 LEU 378 HB2 -0.33 -0.08 0.02 -0.04 1.64 1.21 2b78A1 LEU 378 HB3 -0.30 -0.10 -0.01 -0.04 1.64 1.19 2b78A1 LEU 378 HG -0.13 0.09 -0.36 -0.04 1.64 1.20 2b78A1 LEU 378 HD13 -0.08 0.01 -0.13 -0.04 0.93 0.69 2b78A1 LEU 378 HD23 -0.18 -0.04 -0.31 -0.04 0.89 0.31 2b78A1 LYS 379 H -0.17 0.49 0.32 -0.55 8.42 8.51 2b78A1 LYS 379 HA -0.18 0.18 0.81 -0.75 4.32 4.38 2b78A1 LYS 379 HB2 -0.37 -0.04 0.10 -0.04 1.87 1.52 2b78A1 LYS 379 HB3 -0.05 -0.05 -0.01 -0.04 1.79 1.63 2b78A1 LYS 379 HG2 -0.09 -0.04 -0.07 -0.04 1.46 1.22 2b78A1 LYS 379 HG3 -0.12 0.14 -0.69 -0.04 1.46 0.75 2b78A1 LYS 379 HD2 0.04 -0.10 -0.20 -0.04 1.69 1.39 2b78A1 LYS 379 HD3 0.01 -0.16 -0.32 -0.04 1.68 1.17 2b78A1 LYS 379 HE2 -0.29 -0.12 -0.12 -0.04 2.99 2.42 2b78A1 LYS 379 HE3 -0.10 -0.04 -0.25 -0.04 2.99 2.55 2b78A1 VAL 380 H -0.18 0.54 0.25 -0.55 8.24 8.30 2b78A1 VAL 380 HA 0.10 0.36 1.12 -0.75 4.13 4.95 2b78A1 VAL 380 HB -0.03 -0.06 0.09 -0.04 2.12 2.08 2b78A1 VAL 380 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 2b78A1 VAL 380 HG23 -0.01 -0.03 -0.24 -0.04 0.95 0.63 2b78A1 PHE 381 H 0.31 0.76 0.30 -0.55 8.34 9.16 2b78A1 PHE 381 HA 0.12 0.33 1.12 -0.75 4.62 5.44 2b78A1 PHE 381 HB2 0.09 -0.00 0.18 -0.04 3.15 3.37 2b78A1 PHE 381 HB3 0.18 0.02 -0.04 -0.04 3.06 3.18 2b78A1 PHE 381 HD2 0.04 0.11 -0.02 -0.04 7.28 7.37 2b78A1 PHE 381 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 2b78A1 PHE 381 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 2b78A1 THR 382 H 0.24 0.57 0.32 -0.55 8.28 8.86 2b78A1 THR 382 HA 0.09 0.24 1.00 -0.75 4.39 4.97 2b78A1 THR 382 HB 0.09 -0.09 0.16 -0.04 4.32 4.44 2b78A1 THR 382 HG23 0.04 0.01 -0.13 -0.04 1.22 1.11 2b78A1 ILE 383 H 0.05 0.76 0.39 -0.55 8.25 8.90 2b78A1 ILE 383 HA -0.08 0.15 1.25 -0.75 4.18 4.74 2b78A1 ILE 383 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 2b78A1 ILE 383 HG12 -0.75 -0.01 -0.18 -0.04 1.49 0.51 2b78A1 ILE 383 HG13 -0.02 -0.13 -0.53 -0.04 1.21 0.49 2b78A1 ILE 383 HG23 -0.36 0.03 -0.25 -0.04 0.93 0.31 2b78A1 ILE 383 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.54 2b78A1 LYS 384 H -0.05 0.60 0.40 -0.55 8.42 8.81 2b78A1 LYS 384 HA 0.03 0.30 1.07 -0.75 4.32 4.96 2b78A1 LYS 384 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 2b78A1 LYS 384 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2b78A1 LYS 384 HG2 0.02 -0.11 -0.21 -0.04 1.46 1.12 2b78A1 LYS 384 HG3 0.02 0.19 -0.00 -0.04 1.46 1.63 2b78A1 LYS 384 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2b78A1 LYS 384 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 2b78A1 LYS 384 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2b78A1 LYS 384 HE3 0.01 -0.07 -0.02 -0.04 2.99 2.88 2b78A1 VAL 385 H 0.05 0.61 0.13 -0.55 8.24 8.48 2b78A1 VAL 385 HA 0.07 0.25 0.86 -0.75 4.13 4.55 2b78A1 VAL 385 HB 0.14 0.08 0.07 -0.04 2.12 2.38 2b78A1 VAL 385 HG13 0.22 0.02 -0.21 -0.04 0.97 0.97 2b78A1 VAL 385 HG23 0.06 0.05 0.08 -0.04 0.95 1.11