============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 11 1.000 18.763 -7.473 -16.885 -99.200 -91.000 PHE 20 1.000 25.116 -22.587 -20.049 -99.200 -91.000 HIS 32 0.900 10.955 -18.589 -21.938 -99.200 -91.000 PHE 34 1.000 17.368 -11.953 -19.430 -99.200 -91.000 TYR 54 0.840 21.140 -19.698 -18.876 -99.200 -91.000 PHE 58 1.000 8.288 -25.584 -13.412 -99.200 -91.000 TYR 69 0.840 29.745 -4.061 -15.332 -99.200 -91.000 TRP 77 1.040 22.301 -0.788 -18.950 -99.200 -91.000 TRP6 77 1.020 21.933 -0.813 -16.608 -99.200 -91.000 TYR 107 0.840 29.015 -8.354 1.265 -99.200 -91.000 TYR 113 0.840 15.945 -25.045 -4.150 -99.200 -91.000 TYR 119 0.840 6.088 -24.145 -8.308 -99.200 -91.000 TRP 120 1.040 10.515 -21.867 -1.719 -99.200 -91.000 TRP6 120 1.020 11.319 -21.378 0.449 -99.200 -91.000 HIS 123 0.900 11.967 -28.948 -2.628 -99.200 -91.000 TRP 129 1.040 17.953 -24.578 0.681 -99.200 -91.000 TRP6 129 1.020 18.975 -24.663 2.818 -99.200 -91.000 TRP 153 1.040 29.888 -10.873 -10.301 -99.200 -91.000 TRP6 153 1.020 28.355 -10.352 -8.570 -99.200 -91.000 PHE 162 1.000 27.735 -19.109 9.300 -99.200 -91.000 PHE 163 1.000 17.825 -23.293 7.984 -99.200 -91.000 HIS 171 0.900 12.538 -30.956 14.813 -99.200 -91.000 PHE 175 1.000 18.779 -19.507 5.296 -99.200 -91.000 TYR 192 0.840 21.495 -10.996 2.350 -99.200 -91.000 PHE 204 1.000 9.760 -19.908 10.017 -99.200 -91.000 PHE 208 1.000 21.470 -15.854 7.222 -99.200 -91.000 TYR 209 0.840 21.933 -10.437 13.572 -99.200 -91.000 TRP 217 1.040 26.174 -14.610 6.890 -99.200 -91.000 TRP6 217 1.020 25.025 -12.679 6.195 -99.200 -91.000 PHE 219 1.000 18.535 -17.951 10.381 -99.200 -91.000 PHE 226 1.000 4.483 -20.917 11.899 -99.200 -91.000 TRP 236 1.040 10.605 5.474 9.895 -99.200 -91.000 TRP6 236 1.020 10.750 6.833 7.965 -99.200 -91.000 TYR 248 0.840 -3.715 -17.740 -2.514 -99.200 -91.000 TYR 254 0.840 5.095 -9.251 11.386 -99.200 -91.000 TRP 263 1.040 10.634 -10.561 13.997 -99.200 -91.000 TRP6 263 1.020 10.307 -10.688 11.652 -99.200 -91.000 TRP 274 1.040 0.682 -0.575 0.382 -99.200 -91.000 TRP6 274 1.020 2.383 -0.022 1.951 -99.200 -91.000 PHE 289 1.000 8.946 -0.934 3.303 -99.200 -91.000 PHE 302 1.000 4.663 -1.844 -0.767 -99.200 -91.000 HIS 304 0.900 1.773 -6.237 -4.011 -99.200 -91.000 PHE 308 1.000 -7.231 -3.032 -11.002 -99.200 -91.000 TRP 312 1.040 1.292 -16.939 -8.499 -99.200 -91.000 TRP6 312 1.020 -0.304 -18.692 -8.402 -99.200 -91.000 TRP 320 1.040 1.300 2.032 -3.141 -99.200 -91.000 TRP6 320 1.020 -0.802 2.924 -2.552 -99.200 -91.000 TYR 328 0.840 0.500 11.186 -3.693 -99.200 -91.000 TYR 342 0.840 8.566 -11.343 -7.836 -99.200 -91.000 TYR 347 0.840 16.402 10.136 -4.699 -99.200 -91.000 TYR 353 0.840 17.873 6.225 -12.709 -99.200 -91.000 HIS 356 0.900 8.022 -2.431 -14.673 -99.200 -91.000 TYR 364 0.840 7.454 -13.920 -16.061 -99.200 -91.000 PHE 368 1.000 17.472 1.849 -16.090 -99.200 -91.000 TRP 385 1.040 2.631 14.663 2.671 -99.200 -91.000 TRP6 385 1.020 3.621 12.512 2.557 -99.200 -91.000 TRP 388 1.040 -0.901 21.891 3.763 -99.200 -91.000 TRP6 388 1.020 -1.749 24.077 4.089 -99.200 -91.000 HIS 391 0.900 -1.005 26.834 8.585 -99.200 -91.000 PHE 413 1.000 -6.110 20.847 8.495 -99.200 -91.000 HIS 416 0.900 -11.300 28.184 2.278 -99.200 -91.000 TRP 423 1.040 -13.771 19.062 3.608 -99.200 -91.000 TRP6 423 1.020 -15.098 18.641 5.509 -99.200 -91.000 TYR 427 0.840 -0.869 16.912 6.304 -99.200 -91.000 PHE 446 1.000 -21.156 18.364 5.346 -99.200 -91.000 TRP 455 1.040 -10.981 11.525 5.304 -99.200 -91.000 TRP6 455 1.020 -10.087 12.689 7.151 -99.200 -91.000 TYR 466 0.840 -7.090 7.952 6.253 -99.200 -91.000 HIS 467 0.900 -6.142 -2.497 8.905 -99.200 -91.000 PHE 468 1.000 -4.403 5.869 10.961 -99.200 -91.000 HIS 471 0.900 -4.818 -2.451 15.322 -99.200 -91.000 PHE 473 1.000 -10.796 6.867 15.828 -99.200 -91.000 HIS 482 0.900 -25.507 26.021 10.828 -99.200 -91.000 TYR 509 0.840 -27.224 17.421 15.702 -99.200 -91.000 HIS 513 0.900 -31.984 22.735 22.170 -99.200 -91.000 TRP 515 1.040 -22.860 17.917 23.438 -99.200 -91.000 TRP6 515 1.020 -22.675 18.606 21.179 -99.200 -91.000 TYR 519 0.840 -19.088 6.494 24.867 -99.200 -91.000 TRP 530 1.040 -26.735 20.157 21.395 -99.200 -91.000 TRP6 530 1.020 -28.182 21.150 19.816 -99.200 -91.000 TYR 536 0.840 -21.447 23.768 21.425 -99.200 -91.000 HIS 537 0.900 -11.537 21.248 19.426 -99.200 -91.000 TYR 550 0.840 -11.194 14.166 25.356 -99.200 -91.000 HIS 574 0.900 -18.724 5.148 6.521 -99.200 -91.000 PHE 575 1.000 -12.123 7.940 10.798 -99.200 -91.000 TYR 576 0.840 -20.840 8.851 11.615 -99.200 -91.000 TYR 580 0.840 -25.975 8.308 10.216 -99.200 -91.000 TYR 599 0.840 -3.454 14.828 15.269 -99.200 -91.000 PHE 612 1.000 -11.731 24.854 23.725 -99.200 -91.000 HIS 623 0.900 -1.753 29.836 4.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s0iA1 LEU 1 HA -0.01 -0.10 0.21 -0.75 4.35 3.69 1s0iA1 LEU 1 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 1s0iA1 LEU 1 HB3 0.00 0.04 -0.16 -0.04 1.64 1.48 1s0iA1 LEU 1 HG 0.00 -0.11 -0.17 -0.04 1.64 1.32 1s0iA1 LEU 1 HD13 0.01 0.07 -0.02 -0.04 0.93 0.95 1s0iA1 LEU 1 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.66 1s0iA1 ALA 2 H -0.02 -0.06 0.04 -0.55 8.40 7.82 1s0iA1 ALA 2 HA -0.01 0.19 0.36 -0.75 4.34 4.13 1s0iA1 ALA 2 HB3 -0.01 -0.04 0.01 -0.04 1.41 1.32 1s0iA1 PRO 3 HA -0.00 0.07 0.54 -0.51 4.44 4.54 1s0iA1 PRO 3 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.34 1s0iA1 PRO 3 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1s0iA1 PRO 3 HG2 0.00 0.05 0.11 -0.04 2.03 2.15 1s0iA1 PRO 3 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 1s0iA1 PRO 3 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1s0iA1 PRO 3 HD3 -0.00 0.19 0.23 -0.04 3.65 4.03 1s0iA1 GLY 4 H -0.00 0.22 0.23 -0.55 8.43 8.34 1s0iA1 GLY 4 HA2 -0.00 0.02 0.38 -0.51 4.01 3.90 1s0iA1 GLY 4 HA3 -0.01 0.12 0.69 -0.51 4.01 4.31 1s0iA1 SER 5 H -0.01 0.52 -0.25 -0.55 8.46 8.18 1s0iA1 SER 5 HA -0.02 0.08 0.85 -0.75 4.49 4.64 1s0iA1 SER 5 HB2 -0.01 0.20 -0.00 -0.04 3.95 4.10 1s0iA1 SER 5 HB3 -0.02 0.13 0.18 -0.04 3.93 4.18 1s0iA1 SER 6 H -0.01 0.39 0.42 -0.55 8.46 8.72 1s0iA1 SER 6 HA 0.01 0.13 0.59 -0.75 4.49 4.48 1s0iA1 SER 6 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 1s0iA1 SER 6 HB3 0.02 0.12 -0.16 -0.04 3.93 3.86 1s0iA1 ARG 7 H 0.03 0.27 0.24 -0.55 8.46 8.45 1s0iA1 ARG 7 HA 0.04 0.24 0.90 -0.75 4.34 4.77 1s0iA1 ARG 7 HB2 0.00 0.02 -0.13 -0.04 1.90 1.75 1s0iA1 ARG 7 HB3 0.01 -0.01 -0.29 -0.04 1.80 1.47 1s0iA1 ARG 7 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.52 1s0iA1 ARG 7 HG3 0.01 -0.01 -0.42 -0.04 1.67 1.21 1s0iA1 ARG 7 HD2 -0.02 -0.01 -0.16 -0.04 3.22 2.98 1s0iA1 ARG 7 HD3 0.04 0.06 -0.13 -0.04 3.22 3.14 1s0iA1 VAL 8 H 0.11 0.49 0.33 -0.55 8.24 8.61 1s0iA1 VAL 8 HA 0.04 0.17 0.67 -0.75 4.13 4.25 1s0iA1 VAL 8 HB 0.04 0.05 0.05 -0.04 2.12 2.22 1s0iA1 VAL 8 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 1s0iA1 VAL 8 HG23 0.17 0.01 -0.12 -0.04 0.95 0.96 1s0iA1 GLU 9 H 0.00 0.20 0.09 -0.55 8.60 8.34 1s0iA1 GLU 9 HA -0.02 0.07 0.75 -0.75 4.29 4.33 1s0iA1 GLU 9 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1s0iA1 GLU 9 HB3 -0.02 0.03 0.14 -0.04 1.99 2.09 1s0iA1 GLU 9 HG2 -0.02 0.03 -0.31 -0.04 2.34 2.00 1s0iA1 GLU 9 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1s0iA1 LEU 10 H -0.05 0.40 0.30 -0.55 8.37 8.47 1s0iA1 LEU 10 HA -0.27 0.15 0.58 -0.75 4.35 4.06 1s0iA1 LEU 10 HB2 -0.22 -0.02 -0.07 -0.04 1.64 1.29 1s0iA1 LEU 10 HB3 -0.14 0.02 -0.04 -0.04 1.64 1.45 1s0iA1 LEU 10 HG -1.21 -0.00 -0.39 -0.04 1.64 0.00 1s0iA1 LEU 10 HD13 -1.17 0.01 -0.08 -0.04 0.93 -0.35 1s0iA1 LEU 10 HD23 -1.39 -0.01 -0.18 -0.04 0.89 -0.72 1s0iA1 PHE 11 H 0.03 0.43 0.15 -0.55 8.34 8.40 1s0iA1 PHE 11 HA -0.69 0.18 0.79 -0.75 4.62 4.16 1s0iA1 PHE 11 HB2 -0.39 -0.17 0.20 -0.04 3.15 2.75 1s0iA1 PHE 11 HB3 -1.69 0.06 -0.05 -0.04 3.06 1.34 1s0iA1 PHE 11 HD2 -0.74 -0.01 -0.15 -0.04 7.28 6.34 1s0iA1 PHE 11 HE2 -0.30 -0.02 -0.25 -0.04 7.38 6.77 1s0iA1 PHE 11 HZ -0.20 0.11 -0.21 -0.04 7.32 6.97 1s0iA1 LYS 12 H -0.19 0.21 -0.05 -0.55 8.42 7.84 1s0iA1 LYS 12 HA 0.03 0.05 0.40 -0.75 4.32 4.05 1s0iA1 LYS 12 HB2 -0.00 -0.16 0.11 -0.04 1.87 1.77 1s0iA1 LYS 12 HB3 0.01 0.10 -0.05 -0.04 1.79 1.81 1s0iA1 LYS 12 HG2 -0.05 -0.00 -0.24 -0.04 1.46 1.13 1s0iA1 LYS 12 HG3 -0.13 0.07 -0.27 -0.04 1.46 1.09 1s0iA1 LYS 12 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.52 1s0iA1 LYS 12 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.56 1s0iA1 LYS 12 HE2 -0.09 0.09 0.05 -0.04 2.99 3.00 1s0iA1 LYS 12 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 1s0iA1 ARG 13 H 0.12 0.07 0.17 -0.55 8.46 8.27 1s0iA1 ARG 13 HA 0.18 0.09 0.36 -0.75 4.34 4.22 1s0iA1 ARG 13 HB2 -0.06 0.25 0.11 -0.04 1.90 2.16 1s0iA1 ARG 13 HB3 0.09 0.10 -0.18 -0.04 1.80 1.77 1s0iA1 ARG 13 HG2 0.02 -0.13 0.03 -0.04 1.67 1.55 1s0iA1 ARG 13 HG3 -0.04 0.04 -0.15 -0.04 1.67 1.48 1s0iA1 ARG 13 HD2 -0.04 0.02 -0.20 -0.04 3.22 2.96 1s0iA1 ARG 13 HD3 0.02 -0.07 -0.39 -0.04 3.22 2.73 1s0iA1 GLN 14 H -0.03 0.59 0.39 -0.55 8.47 8.87 1s0iA1 GLN 14 HA -0.02 0.02 0.22 -0.75 4.36 3.83 1s0iA1 GLN 14 HB2 -0.04 0.15 -0.04 -0.04 2.15 2.18 1s0iA1 GLN 14 HB3 -0.03 -0.06 0.22 -0.04 2.02 2.10 1s0iA1 GLN 14 HG2 -0.14 -0.02 0.05 -0.04 2.40 2.25 1s0iA1 GLN 14 HG3 -0.23 0.05 -0.07 -0.04 2.39 2.10 1s0iA1 GLN 14 HE21 -0.06 -0.03 -0.01 -0.04 6.97 6.83 1s0iA1 GLN 14 HE22 -0.14 0.01 0.01 -0.04 7.69 7.53 1s0iA1 SER 15 H 0.10 0.23 -0.24 -0.55 8.46 8.00 1s0iA1 SER 15 HA 0.03 0.11 0.84 -0.75 4.49 4.71 1s0iA1 SER 15 HB2 0.02 0.08 -0.31 -0.04 3.95 3.69 1s0iA1 SER 15 HB3 0.04 -0.03 -0.16 -0.04 3.93 3.74 1s0iA1 SER 16 H 0.12 0.51 0.19 -0.55 8.46 8.74 1s0iA1 SER 16 HA 0.02 0.04 0.52 -0.75 4.49 4.31 1s0iA1 SER 16 HB2 0.15 -0.00 0.05 -0.04 3.95 4.11 1s0iA1 SER 16 HB3 -0.09 0.10 0.03 -0.04 3.93 3.93 1s0iA1 LYS 17 H 0.04 0.11 0.18 -0.55 8.42 8.20 1s0iA1 LYS 17 HA 0.12 0.34 0.83 -0.75 4.32 4.86 1s0iA1 LYS 17 HB2 0.05 -0.05 -0.10 -0.04 1.87 1.73 1s0iA1 LYS 17 HB3 0.08 -0.09 -0.30 -0.04 1.79 1.44 1s0iA1 LYS 17 HG2 0.05 0.01 -0.38 -0.04 1.46 1.10 1s0iA1 LYS 17 HG3 0.04 0.07 -0.08 -0.04 1.46 1.45 1s0iA1 LYS 17 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.53 1s0iA1 LYS 17 HD3 0.04 0.05 -0.33 -0.04 1.68 1.40 1s0iA1 LYS 17 HE2 0.03 -0.03 -0.09 -0.04 2.99 2.86 1s0iA1 LYS 17 HE3 0.02 0.06 -0.06 -0.04 2.99 2.97 1s0iA1 VAL 18 H 0.16 0.56 0.29 -0.55 8.24 8.69 1s0iA1 VAL 18 HA 0.11 0.19 0.75 -0.75 4.13 4.42 1s0iA1 VAL 18 HB 0.16 0.02 -0.11 -0.04 2.12 2.14 1s0iA1 VAL 18 HG13 0.23 0.00 -0.31 -0.04 0.97 0.84 1s0iA1 VAL 18 HG23 0.26 0.02 -0.17 -0.04 0.95 1.02 1s0iA1 PRO 19 HA 0.11 0.12 0.40 -0.51 4.44 4.56 1s0iA1 PRO 19 HB2 0.06 0.02 0.07 -0.04 2.28 2.39 1s0iA1 PRO 19 HB3 0.06 0.04 0.00 -0.04 2.02 2.09 1s0iA1 PRO 19 HG2 0.07 -0.12 0.12 -0.04 2.03 2.07 1s0iA1 PRO 19 HG3 0.07 0.16 0.06 -0.04 2.03 2.29 1s0iA1 PRO 19 HD2 0.10 0.07 -0.06 -0.04 3.68 3.76 1s0iA1 PRO 19 HD3 0.08 0.20 0.02 -0.04 3.65 3.91 1s0iA1 PHE 20 H 0.24 0.67 0.40 -0.55 8.34 9.10 1s0iA1 PHE 20 HA 0.04 0.01 0.54 -0.75 4.62 4.46 1s0iA1 PHE 20 HB2 -0.03 -0.00 0.06 -0.04 3.15 3.14 1s0iA1 PHE 20 HB3 -0.05 0.07 0.21 -0.04 3.06 3.25 1s0iA1 PHE 20 HD2 -0.28 -0.03 -0.08 -0.04 7.28 6.84 1s0iA1 PHE 20 HE2 -0.24 -0.03 -0.10 -0.04 7.38 6.96 1s0iA1 PHE 20 HZ -0.17 -0.02 -0.08 -0.04 7.32 7.01 1s0iA1 GLU 21 H -0.39 0.14 0.22 -0.55 8.60 8.03 1s0iA1 GLU 21 HA -0.22 0.37 0.94 -0.75 4.29 4.63 1s0iA1 GLU 21 HB2 -0.11 0.03 -0.02 -0.04 2.09 1.95 1s0iA1 GLU 21 HB3 -0.19 -0.04 0.14 -0.04 1.99 1.85 1s0iA1 GLU 21 HG2 -0.15 -0.09 -0.33 -0.04 2.34 1.72 1s0iA1 GLU 21 HG3 -0.09 0.03 -0.21 -0.04 2.34 2.03 1s0iA1 LYS 22 H -0.21 0.79 0.27 -0.55 8.42 8.72 1s0iA1 LYS 22 HA -0.23 0.08 0.63 -0.75 4.32 4.05 1s0iA1 LYS 22 HB2 -0.52 0.05 -0.25 -0.04 1.87 1.12 1s0iA1 LYS 22 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.67 1s0iA1 LYS 22 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.26 1s0iA1 LYS 22 HG3 -0.08 0.01 0.08 -0.04 1.46 1.43 1s0iA1 LYS 22 HD2 0.21 -0.00 -0.05 -0.04 1.69 1.80 1s0iA1 LYS 22 HD3 0.10 -0.01 -0.07 -0.04 1.68 1.66 1s0iA1 LYS 22 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1s0iA1 LYS 22 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1s0iA1 ASP 23 H -0.08 0.20 0.11 -0.55 8.40 8.07 1s0iA1 ASP 23 HA -0.04 0.05 0.34 -0.75 4.63 4.22 1s0iA1 ASP 23 HB2 -0.02 0.12 -0.12 -0.04 2.71 2.65 1s0iA1 ASP 23 HB3 -0.02 0.02 0.21 -0.04 2.70 2.86 1s0iA1 GLY 24 H -0.06 0.04 -0.32 -0.55 8.43 7.54 1s0iA1 GLY 24 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1s0iA1 GLY 24 HA3 -0.02 0.13 0.48 -0.51 4.01 4.08 1s0iA1 LYS 25 H -0.05 0.52 -0.32 -0.55 8.42 8.02 1s0iA1 LYS 25 HA -0.01 0.17 0.98 -0.75 4.32 4.70 1s0iA1 LYS 25 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1s0iA1 LYS 25 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1s0iA1 LYS 25 HG2 0.02 -0.01 -0.34 -0.04 1.46 1.09 1s0iA1 LYS 25 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1s0iA1 LYS 25 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1s0iA1 LYS 25 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1s0iA1 LYS 25 HE2 0.03 0.01 -0.10 -0.04 2.99 2.88 1s0iA1 LYS 25 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1s0iA1 VAL 26 H -0.00 0.21 0.16 -0.55 8.24 8.06 1s0iA1 VAL 26 HA -0.03 0.39 0.90 -0.75 4.13 4.64 1s0iA1 VAL 26 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1s0iA1 VAL 26 HG13 0.03 -0.00 -0.34 -0.04 0.97 0.62 1s0iA1 VAL 26 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.65 1s0iA1 THR 27 H 0.09 0.62 0.21 -0.55 8.28 8.65 1s0iA1 THR 27 HA 0.05 0.13 0.84 -0.75 4.39 4.66 1s0iA1 THR 27 HB 0.15 -0.00 0.01 -0.04 4.32 4.44 1s0iA1 THR 27 HG23 0.05 0.04 -0.08 -0.04 1.22 1.18 1s0iA1 GLU 28 H 0.05 0.15 0.10 -0.55 8.60 8.35 1s0iA1 GLU 28 HA 0.09 0.14 0.54 -0.75 4.29 4.31 1s0iA1 GLU 28 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1s0iA1 GLU 28 HB3 0.05 0.02 -0.09 -0.04 1.99 1.93 1s0iA1 GLU 28 HG2 0.04 -0.05 -0.04 -0.04 2.34 2.25 1s0iA1 GLU 28 HG3 0.03 0.02 -0.03 -0.04 2.34 2.32 1s0iA1 ARG 29 H 0.13 0.61 0.40 -0.55 8.46 9.05 1s0iA1 ARG 29 HA 0.03 0.13 0.86 -0.75 4.34 4.61 1s0iA1 ARG 29 HB2 0.00 0.00 -0.09 -0.04 1.90 1.77 1s0iA1 ARG 29 HB3 0.14 -0.03 0.14 -0.04 1.80 2.00 1s0iA1 ARG 29 HG2 0.04 0.28 -0.22 -0.04 1.67 1.73 1s0iA1 ARG 29 HG3 -0.11 -0.04 0.03 -0.04 1.67 1.50 1s0iA1 ARG 29 HD2 -0.87 -0.03 -0.04 -0.04 3.22 2.24 1s0iA1 ARG 29 HD3 -1.07 -0.07 -0.05 -0.04 3.22 2.00 1s0iA1 VAL 30 H 0.03 0.11 0.12 -0.55 8.24 7.96 1s0iA1 VAL 30 HA 0.07 0.19 0.35 -0.75 4.13 3.98 1s0iA1 VAL 30 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 1s0iA1 VAL 30 HG13 0.03 0.04 -0.37 -0.04 0.97 0.63 1s0iA1 VAL 30 HG23 0.03 0.02 -0.05 -0.04 0.95 0.91 1s0iA1 VAL 31 H 0.06 0.44 0.13 -0.55 8.24 8.32 1s0iA1 VAL 31 HA -0.07 0.18 0.86 -0.75 4.13 4.35 1s0iA1 VAL 31 HB -0.43 0.03 -0.03 -0.04 2.12 1.64 1s0iA1 VAL 31 HG13 -0.95 -0.05 -0.39 -0.04 0.97 -0.46 1s0iA1 VAL 31 HG23 -0.14 0.02 -0.18 -0.04 0.95 0.61 1s0iA1 HIS 32 H -0.01 0.46 0.14 -0.55 8.41 8.46 1s0iA1 HIS 32 HA -0.05 -0.01 0.51 -0.75 4.63 4.33 1s0iA1 HIS 32 HB2 -0.05 0.13 -0.11 -0.04 3.26 3.20 1s0iA1 HIS 32 HB3 -0.09 0.10 -0.18 -0.04 3.20 2.98 1s0iA1 HIS 32 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.96 1s0iA1 HIS 32 HE1 0.06 0.27 0.14 -0.04 7.75 8.17 1s0iA1 SER 33 H -0.13 0.59 0.07 -0.55 8.46 8.44 1s0iA1 SER 33 HA -0.00 0.32 1.03 -0.75 4.49 5.08 1s0iA1 SER 33 HB2 0.06 0.03 -0.11 -0.04 3.95 3.89 1s0iA1 SER 33 HB3 0.05 0.03 -0.12 -0.04 3.93 3.85 1s0iA1 PHE 34 H 0.18 0.72 0.20 -0.55 8.34 8.88 1s0iA1 PHE 34 HA -0.13 0.38 1.01 -0.75 4.62 5.13 1s0iA1 PHE 34 HB2 -0.02 -0.06 0.00 -0.04 3.15 3.03 1s0iA1 PHE 34 HB3 -0.25 0.01 -0.09 -0.04 3.06 2.69 1s0iA1 PHE 34 HD2 -0.01 0.09 -0.27 -0.04 7.28 7.05 1s0iA1 PHE 34 HE2 0.05 0.08 -0.25 -0.04 7.38 7.22 1s0iA1 PHE 34 HZ 0.02 0.09 -0.25 -0.04 7.32 7.15 1s0iA1 ARG 35 H -0.10 0.41 0.22 -0.55 8.46 8.44 1s0iA1 ARG 35 HA -0.09 0.16 0.69 -0.75 4.34 4.34 1s0iA1 ARG 35 HB2 -0.25 0.02 -0.03 -0.04 1.90 1.59 1s0iA1 ARG 35 HB3 -0.33 -0.06 0.11 -0.04 1.80 1.49 1s0iA1 ARG 35 HG2 -0.43 0.12 -0.15 -0.04 1.67 1.17 1s0iA1 ARG 35 HG3 -0.43 -0.01 -0.37 -0.04 1.67 0.81 1s0iA1 ARG 35 HD2 -1.99 -0.01 -0.07 -0.04 3.22 1.10 1s0iA1 ARG 35 HD3 -0.63 0.07 -0.05 -0.04 3.22 2.56 1s0iA1 LEU 36 H -0.10 0.11 0.14 -0.55 8.37 7.97 1s0iA1 LEU 36 HA 0.17 0.05 0.34 -0.75 4.35 4.15 1s0iA1 LEU 36 HB2 -0.07 -0.05 -0.35 -0.04 1.64 1.12 1s0iA1 LEU 36 HB3 -0.00 0.09 0.19 -0.04 1.64 1.87 1s0iA1 LEU 36 HG -0.05 -0.10 0.03 -0.04 1.64 1.49 1s0iA1 LEU 36 HD13 0.15 0.04 0.02 -0.04 0.93 1.10 1s0iA1 LEU 36 HD23 -0.15 0.00 0.02 -0.04 0.89 0.73 1s0iA1 PRO 37 HA -0.09 0.24 0.36 -0.51 4.44 4.44 1s0iA1 PRO 37 HB2 0.05 0.06 -0.25 -0.04 2.28 2.09 1s0iA1 PRO 37 HB3 -0.04 -0.03 -0.23 -0.04 2.02 1.68 1s0iA1 PRO 37 HG2 0.10 0.04 -0.19 -0.04 2.03 1.94 1s0iA1 PRO 37 HG3 0.11 0.09 -0.30 -0.04 2.03 1.89 1s0iA1 PRO 37 HD2 0.18 -0.03 0.10 -0.04 3.68 3.89 1s0iA1 PRO 37 HD3 0.03 0.06 -0.13 -0.04 3.65 3.57 1s0iA1 ALA 38 H 0.01 0.54 0.26 -0.55 8.40 8.67 1s0iA1 ALA 38 HA 0.09 0.07 0.65 -0.75 4.34 4.40 1s0iA1 ALA 38 HB3 0.09 0.01 -0.03 -0.04 1.41 1.43 1s0iA1 LEU 39 H 0.13 0.20 0.04 -0.55 8.37 8.20 1s0iA1 LEU 39 HA 0.19 0.27 1.01 -0.75 4.35 5.07 1s0iA1 LEU 39 HB2 0.20 -0.03 -0.09 -0.04 1.64 1.67 1s0iA1 LEU 39 HB3 0.19 -0.00 -0.07 -0.04 1.64 1.71 1s0iA1 LEU 39 HG 0.24 0.01 -0.39 -0.04 1.64 1.46 1s0iA1 LEU 39 HD13 0.35 0.03 -0.17 -0.04 0.93 1.10 1s0iA1 LEU 39 HD23 0.36 -0.01 -0.23 -0.04 0.89 0.96 1s0iA1 VAL 40 H 0.18 0.71 0.33 -0.55 8.24 8.91 1s0iA1 VAL 40 HA 0.13 0.21 0.95 -0.75 4.13 4.67 1s0iA1 VAL 40 HB 0.11 -0.03 0.01 -0.04 2.12 2.17 1s0iA1 VAL 40 HG13 0.14 0.00 -0.34 -0.04 0.97 0.73 1s0iA1 VAL 40 HG23 0.14 0.02 -0.20 -0.04 0.95 0.87 1s0iA1 ASN 41 H 0.09 0.25 0.13 -0.55 8.53 8.46 1s0iA1 ASN 41 HA 0.05 0.22 0.76 -0.75 4.76 5.04 1s0iA1 ASN 41 HB2 0.06 0.03 -0.11 -0.04 2.88 2.82 1s0iA1 ASN 41 HB3 0.06 0.04 0.14 -0.04 2.79 2.99 1s0iA1 ASN 41 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 1s0iA1 ASN 41 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 1s0iA1 VAL 42 H 0.03 0.82 0.07 -0.55 8.24 8.61 1s0iA1 VAL 42 HA 0.02 0.20 0.90 -0.75 4.13 4.50 1s0iA1 VAL 42 HB -0.02 -0.00 0.10 -0.04 2.12 2.16 1s0iA1 VAL 42 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 1s0iA1 VAL 42 HG23 0.03 0.00 -0.25 -0.04 0.95 0.69 1s0iA1 ASP 43 H 0.01 0.25 -0.07 -0.55 8.40 8.04 1s0iA1 ASP 43 HA -0.01 0.02 0.27 -0.75 4.63 4.15 1s0iA1 ASP 43 HB2 -0.01 0.06 -0.09 -0.04 2.71 2.62 1s0iA1 ASP 43 HB3 -0.02 0.06 0.08 -0.04 2.70 2.77 1s0iA1 GLY 44 H -0.01 0.02 -0.37 -0.55 8.43 7.53 1s0iA1 GLY 44 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.65 1s0iA1 GLY 44 HA3 -0.03 0.21 0.68 -0.51 4.01 4.36 1s0iA1 VAL 45 H -0.02 0.60 -0.34 -0.55 8.24 7.92 1s0iA1 VAL 45 HA -0.05 0.25 0.97 -0.75 4.13 4.54 1s0iA1 VAL 45 HB -0.03 0.01 0.03 -0.04 2.12 2.09 1s0iA1 VAL 45 HG13 0.02 0.00 -0.28 -0.04 0.97 0.67 1s0iA1 VAL 45 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 1s0iA1 MET 46 H -0.11 0.46 0.27 -0.55 8.47 8.55 1s0iA1 MET 46 HA 0.04 0.19 0.66 -0.75 4.52 4.66 1s0iA1 MET 46 HB2 -0.36 -0.09 0.17 -0.04 2.15 1.82 1s0iA1 MET 46 HB3 -0.00 0.04 -0.16 -0.04 2.03 1.87 1s0iA1 MET 46 HG2 -0.07 0.05 -0.11 -0.04 2.63 2.45 1s0iA1 MET 46 HG3 -0.19 -0.05 -0.06 -0.04 2.56 2.22 1s0iA1 MET 46 HE3 -0.79 0.04 -0.19 -0.04 2.10 1.12 1s0iA1 VAL 47 H 0.17 0.66 0.30 -0.55 8.24 8.82 1s0iA1 VAL 47 HA 0.36 0.28 1.09 -0.75 4.13 5.11 1s0iA1 VAL 47 HB 0.18 -0.06 -0.04 -0.04 2.12 2.16 1s0iA1 VAL 47 HG13 0.31 0.00 -0.24 -0.04 0.97 1.00 1s0iA1 VAL 47 HG23 0.12 0.02 -0.37 -0.04 0.95 0.68 1s0iA1 ALA 48 H 0.37 0.85 0.31 -0.55 8.40 9.39 1s0iA1 ALA 48 HA 0.19 0.27 1.04 -0.75 4.34 5.08 1s0iA1 ALA 48 HB3 0.12 -0.03 -0.02 -0.04 1.41 1.44 1s0iA1 ILE 49 H 0.11 0.75 0.32 -0.55 8.25 8.89 1s0iA1 ILE 49 HA 0.08 0.30 0.99 -0.75 4.18 4.79 1s0iA1 ILE 49 HB 0.11 0.01 0.07 -0.04 1.89 2.03 1s0iA1 ILE 49 HG12 0.14 0.03 -0.11 -0.04 1.49 1.51 1s0iA1 ILE 49 HG13 0.23 -0.11 -0.44 -0.04 1.21 0.85 1s0iA1 ILE 49 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1s0iA1 ILE 49 HD13 0.31 -0.01 -0.21 -0.04 0.88 0.93 1s0iA1 ALA 50 H -0.05 0.56 0.33 -0.55 8.40 8.69 1s0iA1 ALA 50 HA -0.11 0.36 0.46 -0.75 4.34 4.30 1s0iA1 ALA 50 HB3 -0.41 0.02 -0.18 -0.04 1.41 0.80 1s0iA1 ASP 51 H -0.11 0.63 0.27 -0.55 8.40 8.65 1s0iA1 ASP 51 HA -0.10 0.14 0.80 -0.75 4.63 4.71 1s0iA1 ASP 51 HB2 -0.14 -0.17 0.14 -0.04 2.71 2.50 1s0iA1 ASP 51 HB3 -0.16 0.05 -0.17 -0.04 2.70 2.37 1s0iA1 ALA 52 H -0.16 0.84 0.39 -0.55 8.40 8.93 1s0iA1 ALA 52 HA -0.46 0.18 0.85 -0.75 4.34 4.15 1s0iA1 ALA 52 HB3 -0.30 -0.02 0.05 -0.04 1.41 1.10 1s0iA1 ARG 53 H -0.43 0.79 0.16 -0.55 8.46 8.42 1s0iA1 ARG 53 HA -0.20 0.22 0.82 -0.75 4.34 4.42 1s0iA1 ARG 53 HB2 -0.17 -0.12 0.15 -0.04 1.90 1.71 1s0iA1 ARG 53 HB3 -0.15 0.22 0.10 -0.04 1.80 1.93 1s0iA1 ARG 53 HG2 -0.19 -0.02 -0.20 -0.04 1.67 1.23 1s0iA1 ARG 53 HG3 -0.22 -0.01 -0.16 -0.04 1.67 1.23 1s0iA1 ARG 53 HD2 -0.23 -0.07 -0.08 -0.04 3.22 2.81 1s0iA1 ARG 53 HD3 -0.18 0.17 -0.16 -0.04 3.22 3.00 1s0iA1 TYR 54 H -0.09 0.56 0.31 -0.55 8.29 8.53 1s0iA1 TYR 54 HA -0.14 -0.03 0.24 -0.75 4.56 3.88 1s0iA1 TYR 54 HB2 -0.13 0.03 0.18 -0.04 3.06 3.10 1s0iA1 TYR 54 HB3 -0.18 0.03 0.01 -0.04 2.98 2.80 1s0iA1 TYR 54 HD2 -0.10 0.12 -0.11 -0.04 7.15 7.03 1s0iA1 TYR 54 HE2 0.08 -0.03 -0.09 -0.04 6.85 6.78 1s0iA1 GLU 55 H -0.01 0.11 0.01 -0.55 8.60 8.17 1s0iA1 GLU 55 HA 0.00 0.25 0.91 -0.75 4.29 4.70 1s0iA1 GLU 55 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.10 1s0iA1 GLU 55 HB3 -0.05 0.01 0.09 -0.04 1.99 2.00 1s0iA1 GLU 55 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.26 1s0iA1 GLU 55 HG3 -0.00 -0.10 -0.15 -0.04 2.34 2.04 1s0iA1 THR 56 H -0.16 0.27 0.05 -0.55 8.28 7.90 1s0iA1 THR 56 HA -1.04 0.16 0.64 -0.75 4.39 3.39 1s0iA1 THR 56 HB -0.20 0.21 -0.13 -0.04 4.32 4.16 1s0iA1 THR 56 HG23 -0.01 0.01 -0.17 -0.04 1.22 1.01 1s0iA1 SER 57 H -0.17 0.24 0.15 -0.55 8.46 8.13 1s0iA1 SER 57 HA -0.09 0.15 0.58 -0.75 4.49 4.38 1s0iA1 SER 57 HB2 -0.09 -0.07 0.03 -0.04 3.95 3.78 1s0iA1 SER 57 HB3 0.29 0.01 0.04 -0.04 3.93 4.22 1s0iA1 PHE 58 H 0.07 -0.01 -0.25 -0.55 8.34 7.59 1s0iA1 PHE 58 HA -0.08 -0.00 0.35 -0.75 4.62 4.14 1s0iA1 PHE 58 HB2 -0.09 0.02 0.03 -0.04 3.15 3.06 1s0iA1 PHE 58 HB3 -0.12 0.03 -0.13 -0.04 3.06 2.80 1s0iA1 PHE 58 HD2 -0.08 0.03 -0.11 -0.04 7.28 7.08 1s0iA1 PHE 58 HE2 -0.16 0.06 0.02 -0.04 7.38 7.26 1s0iA1 PHE 58 HZ -0.27 0.22 0.06 -0.04 7.32 7.29 1s0iA1 ALA 59 H -0.40 0.07 0.10 -0.55 8.40 7.63 1s0iA1 ALA 59 HA -0.28 0.12 0.21 -0.75 4.34 3.64 1s0iA1 ALA 59 HB3 -0.27 -0.02 0.02 -0.04 1.41 1.11 1s0iA1 ASN 60 H -1.80 0.01 -0.46 -0.55 8.53 5.74 1s0iA1 ASN 60 HA -0.36 0.20 0.61 -0.75 4.76 4.46 1s0iA1 ASN 60 HB2 -0.61 0.00 0.04 -0.04 2.88 2.28 1s0iA1 ASN 60 HB3 -0.28 0.21 -0.04 -0.04 2.79 2.64 1s0iA1 ASN 60 HD21 -1.51 -0.16 -0.35 -0.04 7.03 4.96 1s0iA1 ASN 60 HD22 -0.87 0.27 -0.25 -0.04 7.74 6.85 1s0iA1 SER 61 H -0.18 0.46 -0.15 -0.55 8.46 8.04 1s0iA1 SER 61 HA 0.00 0.08 0.63 -0.75 4.49 4.45 1s0iA1 SER 61 HB2 0.01 -0.14 0.08 -0.04 3.95 3.86 1s0iA1 SER 61 HB3 0.10 -0.06 -0.36 -0.04 3.93 3.57 1s0iA1 LEU 62 H 0.01 0.08 0.18 -0.55 8.37 8.10 1s0iA1 LEU 62 HA 0.05 0.43 0.40 -0.75 4.35 4.47 1s0iA1 LEU 62 HB2 0.02 0.28 0.20 -0.04 1.64 2.10 1s0iA1 LEU 62 HB3 0.08 -0.18 0.24 -0.04 1.64 1.73 1s0iA1 LEU 62 HG 0.20 -0.02 -0.14 -0.04 1.64 1.64 1s0iA1 LEU 62 HD13 0.07 0.07 -0.03 -0.04 0.93 0.99 1s0iA1 LEU 62 HD23 -0.16 -0.02 -0.00 -0.04 0.89 0.67 1s0iA1 ILE 63 H 0.06 0.42 0.46 -0.55 8.25 8.64 1s0iA1 ILE 63 HA -0.05 0.31 1.20 -0.75 4.18 4.88 1s0iA1 ILE 63 HB -0.05 -0.06 0.17 -0.04 1.89 1.90 1s0iA1 ILE 63 HG12 -0.12 -0.06 -0.19 -0.04 1.49 1.08 1s0iA1 ILE 63 HG13 -0.07 0.09 -0.73 -0.04 1.21 0.47 1s0iA1 ILE 63 HG23 -0.12 -0.03 -0.13 -0.04 0.93 0.61 1s0iA1 ILE 63 HD13 -0.14 -0.01 -0.06 -0.04 0.88 0.62 1s0iA1 ASP 64 H -0.10 0.43 0.40 -0.55 8.40 8.59 1s0iA1 ASP 64 HA 0.02 0.09 1.01 -0.75 4.63 4.99 1s0iA1 ASP 64 HB2 0.13 -0.02 0.09 -0.04 2.71 2.86 1s0iA1 ASP 64 HB3 0.04 0.15 0.10 -0.04 2.70 2.95 1s0iA1 THR 65 H -0.09 0.57 0.33 -0.55 8.28 8.54 1s0iA1 THR 65 HA -0.10 0.23 0.90 -0.75 4.39 4.67 1s0iA1 THR 65 HB -0.22 -0.19 0.21 -0.04 4.32 4.09 1s0iA1 THR 65 HG23 -0.15 0.03 -0.14 -0.04 1.22 0.92 1s0iA1 VAL 66 H -0.04 0.63 0.35 -0.55 8.24 8.64 1s0iA1 VAL 66 HA -0.01 0.11 0.96 -0.75 4.13 4.43 1s0iA1 VAL 66 HB 0.12 -0.04 -0.05 -0.04 2.12 2.10 1s0iA1 VAL 66 HG13 0.22 0.01 -0.25 -0.04 0.97 0.91 1s0iA1 VAL 66 HG23 0.22 0.04 -0.10 -0.04 0.95 1.06 1s0iA1 ALA 67 H 0.07 0.71 0.34 -0.55 8.40 8.97 1s0iA1 ALA 67 HA 0.19 0.36 0.93 -0.75 4.34 5.06 1s0iA1 ALA 67 HB3 0.25 -0.02 -0.13 -0.04 1.41 1.47 1s0iA1 LYS 68 H 0.27 0.69 0.32 -0.55 8.42 9.15 1s0iA1 LYS 68 HA 0.06 0.40 1.00 -0.75 4.32 5.03 1s0iA1 LYS 68 HB2 -0.33 -0.05 0.06 -0.04 1.87 1.50 1s0iA1 LYS 68 HB3 -0.18 -0.01 -0.03 -0.04 1.79 1.53 1s0iA1 LYS 68 HG2 -0.30 0.06 -0.04 -0.04 1.46 1.13 1s0iA1 LYS 68 HG3 -0.43 -0.06 -0.25 -0.04 1.46 0.69 1s0iA1 LYS 68 HD2 -2.23 -0.07 -0.20 -0.04 1.69 -0.85 1s0iA1 LYS 68 HD3 -0.94 0.01 -0.14 -0.04 1.68 0.56 1s0iA1 LYS 68 HE2 -0.88 -0.05 -0.12 -0.04 2.99 1.91 1s0iA1 LYS 68 HE3 -1.10 0.14 -0.04 -0.04 2.99 1.94 1s0iA1 TYR 69 H -0.09 0.47 0.30 -0.55 8.29 8.42 1s0iA1 TYR 69 HA 0.31 0.33 0.98 -0.75 4.56 5.41 1s0iA1 TYR 69 HB2 0.05 0.04 -0.03 -0.04 3.06 3.08 1s0iA1 TYR 69 HB3 0.17 -0.01 -0.17 -0.04 2.98 2.93 1s0iA1 TYR 69 HD2 0.09 -0.01 -0.35 -0.04 7.15 6.84 1s0iA1 TYR 69 HE2 0.07 0.11 -0.16 -0.04 6.85 6.82 1s0iA1 SER 70 H -0.10 0.69 0.30 -0.55 8.46 8.81 1s0iA1 SER 70 HA -0.38 0.19 0.95 -0.75 4.49 4.49 1s0iA1 SER 70 HB2 -2.12 0.19 -0.13 -0.04 3.95 1.85 1s0iA1 SER 70 HB3 -1.38 -0.01 0.04 -0.04 3.93 2.55 1s0iA1 VAL 71 H -0.20 0.24 0.15 -0.55 8.24 7.89 1s0iA1 VAL 71 HA -0.11 0.29 1.03 -0.75 4.13 4.59 1s0iA1 VAL 71 HB -0.05 0.04 0.07 -0.04 2.12 2.13 1s0iA1 VAL 71 HG13 0.00 -0.00 -0.27 -0.04 0.97 0.66 1s0iA1 VAL 71 HG23 -0.07 0.04 -0.14 -0.04 0.95 0.74 1s0iA1 ASP 72 H -0.30 0.01 -0.05 -0.55 8.40 7.51 1s0iA1 ASP 72 HA -0.10 0.32 0.87 -0.75 4.63 4.96 1s0iA1 ASP 72 HB2 -0.09 0.08 0.18 -0.04 2.71 2.84 1s0iA1 ASP 72 HB3 -0.10 0.10 -0.02 -0.04 2.70 2.63 1s0iA1 ASP 73 H -0.20 0.20 -0.26 -0.55 8.40 7.59 1s0iA1 ASP 73 HA -0.22 0.03 0.20 -0.75 4.63 3.89 1s0iA1 ASP 73 HB2 0.02 0.13 -0.18 -0.04 2.71 2.64 1s0iA1 ASP 73 HB3 0.09 0.03 0.10 -0.04 2.70 2.88 1s0iA1 GLY 74 H -0.65 -0.08 -0.35 -0.55 8.43 6.81 1s0iA1 GLY 74 HA2 -1.33 0.01 0.07 -0.51 4.01 2.25 1s0iA1 GLY 74 HA3 -0.14 0.17 0.24 -0.51 4.01 3.77 1s0iA1 GLU 75 H -0.21 0.22 -0.32 -0.55 8.60 7.74 1s0iA1 GLU 75 HA 0.04 0.13 0.53 -0.75 4.29 4.24 1s0iA1 GLU 75 HB2 -0.05 0.17 0.10 -0.04 2.09 2.26 1s0iA1 GLU 75 HB3 -0.07 -0.06 -0.01 -0.04 1.99 1.81 1s0iA1 GLU 75 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1s0iA1 GLU 75 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1s0iA1 THR 76 H -0.31 -0.01 0.00 -0.55 8.28 7.41 1s0iA1 THR 76 HA 0.00 0.28 0.80 -0.75 4.39 4.72 1s0iA1 THR 76 HB -0.06 0.07 0.05 -0.04 4.32 4.34 1s0iA1 THR 76 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.98 1s0iA1 TRP 77 H 0.10 0.30 0.15 -0.55 7.97 7.98 1s0iA1 TRP 77 HA -0.23 0.27 0.97 -0.75 4.62 4.88 1s0iA1 TRP 77 HB2 -0.26 0.01 -0.08 -0.04 3.23 2.86 1s0iA1 TRP 77 HB3 -0.28 0.04 -0.07 -0.04 3.23 2.87 1s0iA1 TRP 77 HD1 -0.21 0.04 -0.36 -0.04 7.22 6.65 1s0iA1 TRP 77 HE1 -0.37 0.34 -0.19 -0.04 10.20 9.94 1s0iA1 TRP 77 HE3 -0.17 -0.03 -0.64 -0.04 7.59 6.71 1s0iA1 TRP 77 HZ2 -1.76 0.05 -0.17 -0.04 7.44 5.52 1s0iA1 TRP 77 HZ3 -0.08 0.04 -0.38 -0.04 7.13 6.68 1s0iA1 TRP 77 HH2 -0.41 -0.01 -0.26 -0.04 7.19 6.47 1s0iA1 GLU 78 H -0.37 0.55 0.39 -0.55 8.60 8.62 1s0iA1 GLU 78 HA -0.15 0.16 0.86 -0.75 4.29 4.40 1s0iA1 GLU 78 HB2 -1.45 -0.04 0.08 -0.04 2.09 0.65 1s0iA1 GLU 78 HB3 -0.28 0.05 0.08 -0.04 1.99 1.79 1s0iA1 GLU 78 HG2 -0.25 -0.07 -0.10 -0.04 2.34 1.88 1s0iA1 GLU 78 HG3 -0.18 0.03 0.03 -0.04 2.34 2.18 1s0iA1 THR 79 H -0.06 0.21 0.22 -0.55 8.28 8.11 1s0iA1 THR 79 HA -0.01 0.30 1.12 -0.75 4.39 5.05 1s0iA1 THR 79 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1s0iA1 THR 79 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1s0iA1 GLN 80 H 0.12 0.70 0.42 -0.55 8.47 9.16 1s0iA1 GLN 80 HA 0.10 0.13 0.61 -0.75 4.36 4.44 1s0iA1 GLN 80 HB2 0.17 0.03 0.12 -0.04 2.15 2.43 1s0iA1 GLN 80 HB3 0.25 0.04 -0.13 -0.04 2.02 2.14 1s0iA1 GLN 80 HG2 0.31 0.04 -0.10 -0.04 2.40 2.62 1s0iA1 GLN 80 HG3 0.14 -0.00 -0.49 -0.04 2.39 1.99 1s0iA1 GLN 80 HE21 0.30 0.13 0.06 -0.04 6.97 7.43 1s0iA1 GLN 80 HE22 0.33 0.01 -0.01 -0.04 7.69 7.98 1s0iA1 ILE 81 H 0.04 0.23 0.16 -0.55 8.25 8.14 1s0iA1 ILE 81 HA -0.05 0.13 1.00 -0.75 4.18 4.51 1s0iA1 ILE 81 HB 0.00 0.03 0.15 -0.04 1.89 2.04 1s0iA1 ILE 81 HG12 0.10 -0.06 -0.17 -0.04 1.49 1.32 1s0iA1 ILE 81 HG13 0.14 0.03 -0.12 -0.04 1.21 1.23 1s0iA1 ILE 81 HG23 -0.05 -0.00 -0.25 -0.04 0.93 0.59 1s0iA1 ILE 81 HD13 0.09 -0.00 -0.15 -0.04 0.88 0.78 1s0iA1 ALA 82 H -0.35 0.41 0.18 -0.55 8.40 8.10 1s0iA1 ALA 82 HA -1.68 0.08 0.56 -0.75 4.34 2.54 1s0iA1 ALA 82 HB3 -1.47 -0.01 -0.16 -0.04 1.41 -0.28 1s0iA1 ILE 83 H -0.30 0.39 0.12 -0.55 8.25 7.91 1s0iA1 ILE 83 HA -0.14 0.23 0.76 -0.75 4.18 4.27 1s0iA1 ILE 83 HB -0.16 -0.14 0.06 -0.04 1.89 1.61 1s0iA1 ILE 83 HG12 -0.12 0.16 -0.17 -0.04 1.49 1.32 1s0iA1 ILE 83 HG13 -0.39 -0.13 -0.55 -0.04 1.21 0.10 1s0iA1 ILE 83 HG23 -0.09 0.04 -0.10 -0.04 0.93 0.74 1s0iA1 ILE 83 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 1s0iA1 LYS 84 H -0.07 0.22 0.10 -0.55 8.42 8.12 1s0iA1 LYS 84 HA -0.02 0.08 1.07 -0.75 4.32 4.71 1s0iA1 LYS 84 HB2 -0.06 0.03 0.14 -0.04 1.87 1.93 1s0iA1 LYS 84 HB3 -0.06 -0.02 0.06 -0.04 1.79 1.74 1s0iA1 LYS 84 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.40 1s0iA1 LYS 84 HG3 -0.06 0.12 -0.12 -0.04 1.46 1.37 1s0iA1 LYS 84 HD2 -0.11 0.06 -0.02 -0.04 1.69 1.59 1s0iA1 LYS 84 HD3 -0.10 -0.03 0.01 -0.04 1.68 1.51 1s0iA1 LYS 84 HE2 -0.07 -0.06 -0.05 -0.04 2.99 2.77 1s0iA1 LYS 84 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1s0iA1 ASN 85 H 0.01 0.10 0.16 -0.55 8.53 8.26 1s0iA1 ASN 85 HA -0.04 0.16 0.50 -0.75 4.76 4.62 1s0iA1 ASN 85 HB2 -0.00 -0.14 -0.05 -0.04 2.88 2.65 1s0iA1 ASN 85 HB3 0.00 0.10 0.08 -0.04 2.79 2.92 1s0iA1 ASN 85 HD21 0.14 -0.03 -0.09 -0.04 7.03 7.01 1s0iA1 ASN 85 HD22 0.10 0.41 -0.04 -0.04 7.74 8.16 1s0iA1 SER 86 H -0.03 0.14 0.10 -0.55 8.46 8.12 1s0iA1 SER 86 HA -0.04 0.18 0.31 -0.75 4.49 4.19 1s0iA1 SER 86 HB2 -0.04 0.06 0.08 -0.04 3.95 4.02 1s0iA1 SER 86 HB3 -0.05 0.05 0.08 -0.04 3.93 3.96 1s0iA1 ARG 87 H -0.01 0.02 -0.40 -0.55 8.46 7.52 1s0iA1 ARG 87 HA 0.01 0.04 0.24 -0.75 4.34 3.88 1s0iA1 ARG 87 HB2 -0.03 0.21 0.01 -0.04 1.90 2.05 1s0iA1 ARG 87 HB3 -0.02 -0.03 0.18 -0.04 1.80 1.89 1s0iA1 ARG 87 HG2 -0.05 0.11 -0.23 -0.04 1.67 1.46 1s0iA1 ARG 87 HG3 -0.09 -0.03 -0.03 -0.04 1.67 1.47 1s0iA1 ARG 87 HD2 -0.04 -0.04 0.03 -0.04 3.22 3.14 1s0iA1 ARG 87 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.15 1s0iA1 ALA 88 H -0.00 -0.06 -0.31 -0.55 8.40 7.48 1s0iA1 ALA 88 HA -0.00 0.15 0.39 -0.75 4.34 4.12 1s0iA1 ALA 88 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1s0iA1 SER 89 H 0.01 0.11 -0.00 -0.55 8.46 8.03 1s0iA1 SER 89 HA 0.01 0.22 0.70 -0.75 4.49 4.66 1s0iA1 SER 89 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1s0iA1 SER 89 HB3 0.01 0.05 -0.26 -0.04 3.93 3.69 1s0iA1 SER 90 H 0.01 0.19 0.13 -0.55 8.46 8.24 1s0iA1 SER 90 HA 0.00 0.13 0.41 -0.75 4.49 4.28 1s0iA1 SER 90 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 1s0iA1 SER 90 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 1s0iA1 VAL 91 H 0.01 0.01 -0.52 -0.55 8.24 7.20 1s0iA1 VAL 91 HA 0.01 0.11 0.70 -0.75 4.13 4.20 1s0iA1 VAL 91 HB -0.00 0.10 -0.30 -0.04 2.12 1.87 1s0iA1 VAL 91 HG13 0.03 -0.04 -0.17 -0.04 0.97 0.75 1s0iA1 VAL 91 HG23 0.02 -0.02 -0.40 -0.04 0.95 0.50 1s0iA1 SER 92 H 0.02 0.23 -0.18 -0.55 8.46 7.99 1s0iA1 SER 92 HA 0.04 0.21 0.44 -0.75 4.49 4.43 1s0iA1 SER 92 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 1s0iA1 SER 92 HB3 0.01 -0.14 0.20 -0.04 3.93 3.96 1s0iA1 ARG 93 H 0.04 0.46 0.41 -0.55 8.46 8.82 1s0iA1 ARG 93 HA 0.02 0.18 0.98 -0.75 4.34 4.76 1s0iA1 ARG 93 HB2 -0.02 0.00 0.01 -0.04 1.90 1.84 1s0iA1 ARG 93 HB3 -0.01 0.42 -0.02 -0.04 1.80 2.14 1s0iA1 ARG 93 HG2 0.07 0.00 -0.01 -0.04 1.67 1.69 1s0iA1 ARG 93 HG3 0.13 -0.18 -0.06 -0.04 1.67 1.51 1s0iA1 ARG 93 HD2 -0.12 0.06 0.03 -0.04 3.22 3.16 1s0iA1 ARG 93 HD3 -0.10 0.13 0.03 -0.04 3.22 3.24 1s0iA1 VAL 94 H -0.03 0.49 0.30 -0.55 8.24 8.45 1s0iA1 VAL 94 HA -0.08 0.36 0.91 -0.75 4.13 4.57 1s0iA1 VAL 94 HB -0.10 0.01 -0.03 -0.04 2.12 1.96 1s0iA1 VAL 94 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.73 1s0iA1 VAL 94 HG23 -0.07 -0.00 -0.04 -0.04 0.95 0.80 1s0iA1 VAL 95 H -0.09 0.57 0.21 -0.55 8.24 8.39 1s0iA1 VAL 95 HA -0.09 0.24 1.08 -0.75 4.13 4.61 1s0iA1 VAL 95 HB -0.11 -0.02 -0.02 -0.04 2.12 1.93 1s0iA1 VAL 95 HG13 -0.03 0.02 -0.33 -0.04 0.97 0.59 1s0iA1 VAL 95 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1s0iA1 ASP 96 H -0.09 0.13 0.13 -0.55 8.40 8.01 1s0iA1 ASP 96 HA -0.04 0.03 0.33 -0.75 4.63 4.19 1s0iA1 ASP 96 HB2 -0.16 0.00 -0.15 -0.04 2.71 2.37 1s0iA1 ASP 96 HB3 -0.06 0.07 0.09 -0.04 2.70 2.75 1s0iA1 PRO 97 HA -0.06 0.23 0.28 -0.51 4.44 4.38 1s0iA1 PRO 97 HB2 0.00 0.03 -0.17 -0.04 2.28 2.09 1s0iA1 PRO 97 HB3 -0.06 -0.02 -0.12 -0.04 2.02 1.79 1s0iA1 PRO 97 HG2 -0.02 0.14 -0.04 -0.04 2.03 2.07 1s0iA1 PRO 97 HG3 -0.06 0.03 -0.21 -0.04 2.03 1.75 1s0iA1 PRO 97 HD2 -0.05 -0.00 0.11 -0.04 3.68 3.69 1s0iA1 PRO 97 HD3 -0.08 0.08 -0.19 -0.04 3.65 3.42 1s0iA1 THR 98 H -0.03 0.41 0.38 -0.55 8.28 8.49 1s0iA1 THR 98 HA 0.11 0.35 0.82 -0.75 4.39 4.91 1s0iA1 THR 98 HB -0.10 -0.08 0.23 -0.04 4.32 4.33 1s0iA1 THR 98 HG23 0.25 0.04 -0.15 -0.04 1.22 1.32 1s0iA1 VAL 99 H 0.20 0.68 0.38 -0.55 8.24 8.95 1s0iA1 VAL 99 HA 0.29 0.38 0.99 -0.75 4.13 5.04 1s0iA1 VAL 99 HB 0.17 -0.02 0.05 -0.04 2.12 2.28 1s0iA1 VAL 99 HG13 0.20 -0.03 -0.29 -0.04 0.97 0.81 1s0iA1 VAL 99 HG23 0.15 0.02 -0.23 -0.04 0.95 0.84 1s0iA1 ILE 100 H 0.29 0.67 0.38 -0.55 8.25 9.04 1s0iA1 ILE 100 HA 0.10 0.22 0.82 -0.75 4.18 4.56 1s0iA1 ILE 100 HB 0.07 -0.04 0.05 -0.04 1.89 1.93 1s0iA1 ILE 100 HG12 -0.12 -0.01 -0.25 -0.04 1.49 1.08 1s0iA1 ILE 100 HG13 -0.23 -0.03 -0.40 -0.04 1.21 0.51 1s0iA1 ILE 100 HG23 -0.02 -0.02 -0.34 -0.04 0.93 0.51 1s0iA1 ILE 100 HD13 -0.67 0.01 -0.20 -0.04 0.88 -0.01 1s0iA1 VAL 101 H 0.10 0.22 0.14 -0.55 8.24 8.14 1s0iA1 VAL 101 HA 0.13 0.29 1.00 -0.75 4.13 4.80 1s0iA1 VAL 101 HB 0.08 -0.03 0.20 -0.04 2.12 2.32 1s0iA1 VAL 101 HG13 0.05 0.04 -0.10 -0.04 0.97 0.91 1s0iA1 VAL 101 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.85 1s0iA1 LYS 102 H 0.15 0.72 0.21 -0.55 8.42 8.95 1s0iA1 LYS 102 HA 0.06 0.11 0.71 -0.75 4.32 4.45 1s0iA1 LYS 102 HB2 0.06 0.02 -0.20 -0.04 1.87 1.72 1s0iA1 LYS 102 HB3 0.25 -0.02 0.01 -0.04 1.79 1.98 1s0iA1 LYS 102 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 1s0iA1 LYS 102 HG3 0.01 0.02 0.11 -0.04 1.46 1.56 1s0iA1 LYS 102 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 1s0iA1 LYS 102 HD3 -0.03 -0.05 -0.03 -0.04 1.68 1.53 1s0iA1 LYS 102 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.88 1s0iA1 LYS 102 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1s0iA1 GLY 103 H 0.03 0.14 0.14 -0.55 8.43 8.19 1s0iA1 GLY 103 HA2 0.00 0.05 0.37 -0.51 4.01 3.93 1s0iA1 GLY 103 HA3 0.01 0.04 0.56 -0.51 4.01 4.11 1s0iA1 ASN 104 H -0.03 0.14 0.22 -0.55 8.53 8.32 1s0iA1 ASN 104 HA -0.05 0.18 0.84 -0.75 4.76 4.97 1s0iA1 ASN 104 HB2 -0.08 0.19 0.30 -0.04 2.88 3.24 1s0iA1 ASN 104 HB3 -0.05 -0.05 0.09 -0.04 2.79 2.74 1s0iA1 ASN 104 HD21 -0.08 -0.07 0.02 -0.04 7.03 6.86 1s0iA1 ASN 104 HD22 -0.08 0.38 0.19 -0.04 7.74 8.18 1s0iA1 LYS 105 H -0.02 0.54 -0.23 -0.55 8.42 8.15 1s0iA1 LYS 105 HA -0.22 0.31 1.10 -0.75 4.32 4.76 1s0iA1 LYS 105 HB2 -0.06 0.03 0.09 -0.04 1.87 1.89 1s0iA1 LYS 105 HB3 -0.52 0.02 -0.03 -0.04 1.79 1.23 1s0iA1 LYS 105 HG2 -0.06 -0.18 -0.01 -0.04 1.46 1.18 1s0iA1 LYS 105 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.37 1s0iA1 LYS 105 HD2 -0.22 0.04 -0.10 -0.04 1.69 1.36 1s0iA1 LYS 105 HD3 -0.16 0.02 -0.13 -0.04 1.68 1.37 1s0iA1 LYS 105 HE2 -0.09 0.01 -0.05 -0.04 2.99 2.83 1s0iA1 LYS 105 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.79 1s0iA1 LEU 106 H -0.31 0.76 0.38 -0.55 8.37 8.65 1s0iA1 LEU 106 HA 0.07 0.22 0.91 -0.75 4.35 4.79 1s0iA1 LEU 106 HB2 -0.26 -0.11 0.16 -0.04 1.64 1.39 1s0iA1 LEU 106 HB3 0.21 0.02 -0.13 -0.04 1.64 1.70 1s0iA1 LEU 106 HG -0.07 -0.00 -0.29 -0.04 1.64 1.23 1s0iA1 LEU 106 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.59 1s0iA1 LEU 106 HD23 0.15 0.00 -0.19 -0.04 0.89 0.81 1s0iA1 TYR 107 H 0.34 0.79 0.31 -0.55 8.29 9.19 1s0iA1 TYR 107 HA 0.20 0.22 0.92 -0.75 4.56 5.15 1s0iA1 TYR 107 HB2 0.19 -0.05 0.16 -0.04 3.06 3.32 1s0iA1 TYR 107 HB3 0.32 0.01 -0.04 -0.04 2.98 3.24 1s0iA1 TYR 107 HD2 0.16 0.07 -0.15 -0.04 7.15 7.19 1s0iA1 TYR 107 HE2 0.06 0.08 -0.07 -0.04 6.85 6.88 1s0iA1 VAL 108 H 0.30 0.76 0.33 -0.55 8.24 9.08 1s0iA1 VAL 108 HA 0.24 0.34 1.03 -0.75 4.13 4.99 1s0iA1 VAL 108 HB 0.18 -0.01 0.04 -0.04 2.12 2.30 1s0iA1 VAL 108 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 1s0iA1 VAL 108 HG23 0.35 -0.00 -0.33 -0.04 0.95 0.93 1s0iA1 LEU 109 H 0.01 0.64 0.36 -0.55 8.37 8.83 1s0iA1 LEU 109 HA -0.17 0.30 0.96 -0.75 4.35 4.69 1s0iA1 LEU 109 HB2 -0.80 -0.01 -0.01 -0.04 1.64 0.79 1s0iA1 LEU 109 HB3 -0.62 -0.03 0.23 -0.04 1.64 1.17 1s0iA1 LEU 109 HG -0.41 -0.05 -0.22 -0.04 1.64 0.92 1s0iA1 LEU 109 HD13 -0.38 0.05 -0.17 -0.04 0.93 0.39 1s0iA1 LEU 109 HD23 -0.70 -0.02 -0.12 -0.04 0.89 0.01 1s0iA1 VAL 110 H -0.19 0.69 0.38 -0.55 8.24 8.57 1s0iA1 VAL 110 HA -0.18 0.30 0.93 -0.75 4.13 4.43 1s0iA1 VAL 110 HB -0.14 0.02 0.03 -0.04 2.12 1.99 1s0iA1 VAL 110 HG13 -0.10 -0.02 -0.36 -0.04 0.97 0.45 1s0iA1 VAL 110 HG23 -0.14 -0.01 -0.08 -0.04 0.95 0.67 1s0iA1 GLY 111 H -0.20 0.37 0.28 -0.55 8.43 8.34 1s0iA1 GLY 111 HA2 -0.39 0.20 1.04 -0.51 4.01 4.34 1s0iA1 GLY 111 HA3 -0.18 0.02 0.45 -0.51 4.01 3.79 1s0iA1 SER 112 H -0.67 0.62 0.41 -0.55 8.46 8.27 1s0iA1 SER 112 HA -0.17 0.35 1.07 -0.75 4.49 4.99 1s0iA1 SER 112 HB2 -0.26 0.02 -0.13 -0.04 3.95 3.53 1s0iA1 SER 112 HB3 -0.40 -0.10 0.05 -0.04 3.93 3.44 1s0iA1 TYR 113 H 0.04 0.66 0.40 -0.55 8.29 8.84 1s0iA1 TYR 113 HA 0.04 0.47 1.03 -0.75 4.56 5.35 1s0iA1 TYR 113 HB2 -0.00 0.09 0.05 -0.04 3.06 3.15 1s0iA1 TYR 113 HB3 0.07 -0.14 0.02 -0.04 2.98 2.88 1s0iA1 TYR 113 HD2 0.11 -0.03 -0.18 -0.04 7.15 7.02 1s0iA1 TYR 113 HE2 0.09 -0.02 -0.11 -0.04 6.85 6.77 1s0iA1 ASN 114 H 0.12 0.27 0.27 -0.55 8.53 8.64 1s0iA1 ASN 114 HA 0.03 0.06 0.92 -0.75 4.76 5.02 1s0iA1 ASN 114 HB2 0.04 0.01 0.16 -0.04 2.88 3.06 1s0iA1 ASN 114 HB3 0.02 0.01 -0.04 -0.04 2.79 2.73 1s0iA1 ASN 114 HD21 -0.04 0.03 -0.06 -0.04 7.03 6.92 1s0iA1 ASN 114 HD22 0.00 0.04 -0.00 -0.04 7.74 7.74 1s0iA1 SER 115 H 0.09 -0.04 0.13 -0.55 8.46 8.09 1s0iA1 SER 115 HA 0.03 0.16 0.59 -0.75 4.49 4.52 1s0iA1 SER 115 HB2 0.02 0.01 0.03 -0.04 3.95 3.96 1s0iA1 SER 115 HB3 0.02 0.05 -0.38 -0.04 3.93 3.58 1s0iA1 SER 116 H 0.10 -0.05 0.06 -0.55 8.46 8.02 1s0iA1 SER 116 HA -0.01 0.06 0.41 -0.75 4.49 4.20 1s0iA1 SER 116 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.93 1s0iA1 SER 116 HB3 0.14 0.07 0.06 -0.04 3.93 4.15 1s0iA1 ARG 117 H -0.00 0.10 0.17 -0.55 8.46 8.17 1s0iA1 ARG 117 HA -0.00 0.30 0.80 -0.75 4.34 4.68 1s0iA1 ARG 117 HB2 0.03 -0.04 0.10 -0.04 1.90 1.94 1s0iA1 ARG 117 HB3 0.09 -0.03 0.09 -0.04 1.80 1.91 1s0iA1 ARG 117 HG2 0.14 -0.00 0.05 -0.04 1.67 1.81 1s0iA1 ARG 117 HG3 0.06 0.14 -0.07 -0.04 1.67 1.77 1s0iA1 ARG 117 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1s0iA1 ARG 117 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1s0iA1 SER 118 H 0.01 -0.02 -0.12 -0.55 8.46 7.78 1s0iA1 SER 118 HA -0.02 0.14 0.71 -0.75 4.49 4.57 1s0iA1 SER 118 HB2 0.09 -0.04 -0.04 -0.04 3.95 3.92 1s0iA1 SER 118 HB3 0.14 0.08 -0.04 -0.04 3.93 4.06 1s0iA1 TYR 119 H 0.07 0.13 0.09 -0.55 8.29 8.03 1s0iA1 TYR 119 HA -0.07 0.09 0.41 -0.75 4.56 4.24 1s0iA1 TYR 119 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 1s0iA1 TYR 119 HB3 -0.02 -0.03 -0.00 -0.04 2.98 2.89 1s0iA1 TYR 119 HD2 -0.03 -0.00 0.03 -0.04 7.15 7.10 1s0iA1 TYR 119 HE2 -0.07 0.01 0.01 -0.04 6.85 6.75 1s0iA1 TRP 120 H 0.31 0.16 0.08 -0.55 7.97 7.97 1s0iA1 TRP 120 HA -1.04 0.10 0.09 -0.75 4.62 3.01 1s0iA1 TRP 120 HB2 -0.24 0.03 -0.01 -0.04 3.23 2.98 1s0iA1 TRP 120 HB3 -0.42 0.03 0.05 -0.04 3.23 2.85 1s0iA1 TRP 120 HD1 -0.05 -0.06 0.01 -0.04 7.22 7.08 1s0iA1 TRP 120 HE1 0.00 0.02 -0.08 -0.04 10.20 10.10 1s0iA1 TRP 120 HE3 -0.14 -0.02 -0.22 -0.04 7.59 7.16 1s0iA1 TRP 120 HZ2 -0.00 -0.02 -0.14 -0.04 7.44 7.24 1s0iA1 TRP 120 HZ3 -0.18 -0.03 -0.41 -0.04 7.13 6.47 1s0iA1 TRP 120 HH2 -0.06 0.07 -0.49 -0.04 7.19 6.67 1s0iA1 THR 121 H -0.61 0.04 -0.26 -0.55 8.28 6.91 1s0iA1 THR 121 HA -0.74 0.15 0.35 -0.75 4.39 3.39 1s0iA1 THR 121 HB -0.47 0.16 0.04 -0.04 4.32 4.02 1s0iA1 THR 121 HG23 -1.44 -0.02 -0.11 -0.04 1.22 -0.39 1s0iA1 SER 122 H -0.08 0.35 -0.49 -0.55 8.46 7.69 1s0iA1 SER 122 HA -0.02 0.21 0.69 -0.75 4.49 4.62 1s0iA1 SER 122 HB2 0.06 -0.02 0.06 -0.04 3.95 4.02 1s0iA1 SER 122 HB3 0.06 -0.10 -0.01 -0.04 3.93 3.85 1s0iA1 HIS 123 H 0.05 0.33 -0.30 -0.55 8.41 7.95 1s0iA1 HIS 123 HA 0.02 -0.06 0.42 -0.75 4.63 4.25 1s0iA1 HIS 123 HB2 0.05 0.12 0.06 -0.04 3.26 3.45 1s0iA1 HIS 123 HB3 0.07 0.02 0.10 -0.04 3.20 3.35 1s0iA1 HIS 123 HD2 0.03 -0.06 -0.27 -0.04 6.97 6.62 1s0iA1 HIS 123 HE1 0.08 -0.05 -0.08 -0.04 7.75 7.66 1s0iA1 GLY 124 H 0.06 0.03 0.19 -0.55 8.43 8.16 1s0iA1 GLY 124 HA2 0.02 0.23 0.60 -0.51 4.01 4.36 1s0iA1 GLY 124 HA3 0.02 -0.03 0.33 -0.51 4.01 3.82 1s0iA1 ASP 125 H 0.09 0.04 -0.01 -0.55 8.40 7.98 1s0iA1 ASP 125 HA 0.06 0.25 0.33 -0.75 4.63 4.51 1s0iA1 ASP 125 HB2 0.07 -0.08 0.20 -0.04 2.71 2.85 1s0iA1 ASP 125 HB3 0.04 0.21 0.00 -0.04 2.70 2.91 1s0iA1 ALA 126 H 0.12 0.24 0.10 -0.55 8.40 8.31 1s0iA1 ALA 126 HA 0.25 0.16 0.69 -0.75 4.34 4.69 1s0iA1 ALA 126 HB3 0.29 0.09 0.09 -0.04 1.41 1.84 1s0iA1 ARG 127 H 0.13 0.10 -0.33 -0.55 8.46 7.82 1s0iA1 ARG 127 HA 0.12 0.13 0.32 -0.75 4.34 4.14 1s0iA1 ARG 127 HB2 0.06 0.04 0.05 -0.04 1.90 2.01 1s0iA1 ARG 127 HB3 0.06 0.00 0.06 -0.04 1.80 1.89 1s0iA1 ARG 127 HG2 0.05 -0.05 -0.03 -0.04 1.67 1.61 1s0iA1 ARG 127 HG3 0.05 0.01 -0.21 -0.04 1.67 1.48 1s0iA1 ARG 127 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1s0iA1 ARG 127 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 1s0iA1 ASP 128 H 0.23 0.08 -0.31 -0.55 8.40 7.85 1s0iA1 ASP 128 HA 0.11 0.18 0.81 -0.75 4.63 4.98 1s0iA1 ASP 128 HB2 0.11 0.01 0.04 -0.04 2.71 2.83 1s0iA1 ASP 128 HB3 0.40 0.11 0.05 -0.04 2.70 3.21 1s0iA1 TRP 129 H 0.32 0.54 -0.19 -0.55 7.97 8.10 1s0iA1 TRP 129 HA -0.47 0.35 0.92 -0.75 4.62 4.67 1s0iA1 TRP 129 HB2 0.00 -0.08 -0.02 -0.04 3.23 3.10 1s0iA1 TRP 129 HB3 0.04 0.02 0.14 -0.04 3.23 3.39 1s0iA1 TRP 129 HD1 -0.61 -0.06 0.05 -0.04 7.22 6.56 1s0iA1 TRP 129 HE1 -0.49 0.33 0.14 -0.04 10.20 10.13 1s0iA1 TRP 129 HE3 0.04 0.06 -0.02 -0.04 7.59 7.62 1s0iA1 TRP 129 HZ2 -1.13 0.11 -0.01 -0.04 7.44 6.36 1s0iA1 TRP 129 HZ3 0.21 0.05 -0.01 -0.04 7.13 7.33 1s0iA1 TRP 129 HH2 -0.25 0.05 -0.08 -0.04 7.19 6.87 1s0iA1 ASP 130 H -1.00 0.53 0.50 -0.55 8.40 7.89 1s0iA1 ASP 130 HA -1.29 0.12 0.50 -0.75 4.63 3.21 1s0iA1 ASP 130 HB2 -0.40 0.06 -0.06 -0.04 2.71 2.27 1s0iA1 ASP 130 HB3 -0.50 -0.03 -0.01 -0.04 2.70 2.12 1s0iA1 ILE 131 H -0.90 0.15 0.19 -0.55 8.25 7.15 1s0iA1 ILE 131 HA -0.68 0.26 1.04 -0.75 4.18 4.04 1s0iA1 ILE 131 HB -0.85 0.11 -0.04 -0.04 1.89 1.07 1s0iA1 ILE 131 HG12 -1.31 0.01 -0.18 -0.04 1.49 -0.03 1s0iA1 ILE 131 HG13 -0.50 -0.03 -0.26 -0.04 1.21 0.37 1s0iA1 ILE 131 HG23 -0.51 -0.05 -0.07 -0.04 0.93 0.26 1s0iA1 ILE 131 HD13 -0.53 0.10 -0.09 -0.04 0.88 0.32 1s0iA1 LEU 132 H -0.35 0.85 0.35 -0.55 8.37 8.68 1s0iA1 LEU 132 HA -0.17 0.25 1.13 -0.75 4.35 4.81 1s0iA1 LEU 132 HB2 -0.17 -0.00 -0.03 -0.04 1.64 1.40 1s0iA1 LEU 132 HB3 -0.11 0.01 -0.15 -0.04 1.64 1.35 1s0iA1 LEU 132 HG -0.31 -0.05 -0.33 -0.04 1.64 0.91 1s0iA1 LEU 132 HD13 -0.15 0.01 -0.14 -0.04 0.93 0.60 1s0iA1 LEU 132 HD23 -0.21 0.02 -0.33 -0.04 0.89 0.33 1s0iA1 LEU 133 H -0.03 0.75 0.39 -0.55 8.37 8.93 1s0iA1 LEU 133 HA 0.00 0.31 1.12 -0.75 4.35 5.03 1s0iA1 LEU 133 HB2 -0.03 -0.05 -0.07 -0.04 1.64 1.46 1s0iA1 LEU 133 HB3 0.13 0.02 0.13 -0.04 1.64 1.88 1s0iA1 LEU 133 HG 0.29 0.00 -0.32 -0.04 1.64 1.58 1s0iA1 LEU 133 HD13 0.30 0.01 -0.22 -0.04 0.93 0.98 1s0iA1 LEU 133 HD23 0.50 -0.01 -0.10 -0.04 0.89 1.25 1s0iA1 ALA 134 H 0.12 0.71 0.34 -0.55 8.40 9.02 1s0iA1 ALA 134 HA 0.13 0.19 0.84 -0.75 4.34 4.75 1s0iA1 ALA 134 HB3 0.15 0.02 -0.05 -0.04 1.41 1.49 1s0iA1 VAL 135 H 0.13 0.21 0.12 -0.55 8.24 8.15 1s0iA1 VAL 135 HA -0.07 0.40 1.14 -0.75 4.13 4.85 1s0iA1 VAL 135 HB -0.06 -0.05 0.12 -0.04 2.12 2.09 1s0iA1 VAL 135 HG13 -0.44 -0.00 -0.16 -0.04 0.97 0.32 1s0iA1 VAL 135 HG23 0.02 0.00 -0.17 -0.04 0.95 0.75 1s0iA1 GLY 136 H -0.37 0.67 0.37 -0.55 8.43 8.55 1s0iA1 GLY 136 HA2 -0.97 0.26 0.92 -0.51 4.01 3.71 1s0iA1 GLY 136 HA3 -2.10 -0.02 0.26 -0.51 4.01 1.64 1s0iA1 GLU 137 H -0.49 0.63 0.28 -0.55 8.60 8.48 1s0iA1 GLU 137 HA -0.28 0.23 1.09 -0.75 4.29 4.59 1s0iA1 GLU 137 HB2 -0.19 -0.01 0.00 -0.04 2.09 1.85 1s0iA1 GLU 137 HB3 -0.20 -0.03 0.17 -0.04 1.99 1.89 1s0iA1 GLU 137 HG2 -0.14 -0.02 -0.24 -0.04 2.34 1.90 1s0iA1 GLU 137 HG3 -0.14 0.07 0.02 -0.04 2.34 2.25 1s0iA1 VAL 138 H -0.20 0.83 0.36 -0.55 8.24 8.68 1s0iA1 VAL 138 HA -0.26 0.21 0.93 -0.75 4.13 4.26 1s0iA1 VAL 138 HB -0.13 0.02 0.14 -0.04 2.12 2.11 1s0iA1 VAL 138 HG13 -0.15 -0.01 -0.19 -0.04 0.97 0.59 1s0iA1 VAL 138 HG23 -0.21 -0.01 -0.19 -0.04 0.95 0.50 1s0iA1 THR 139 H -0.16 0.67 0.40 -0.55 8.28 8.64 1s0iA1 THR 139 HA -0.08 0.16 1.00 -0.75 4.39 4.72 1s0iA1 THR 139 HB -0.09 0.01 -0.11 -0.04 4.32 4.09 1s0iA1 THR 139 HG23 -0.08 0.01 -0.05 -0.04 1.22 1.06 1s0iA1 LYS 140 H -0.05 0.17 0.20 -0.55 8.42 8.18 1s0iA1 LYS 140 HA -0.04 0.28 1.09 -0.75 4.32 4.89 1s0iA1 LYS 140 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.86 1s0iA1 LYS 140 HB3 -0.03 -0.02 -0.02 -0.04 1.79 1.68 1s0iA1 LYS 140 HG2 -0.04 0.07 0.02 -0.04 1.46 1.47 1s0iA1 LYS 140 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.19 1s0iA1 LYS 140 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 1s0iA1 LYS 140 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.56 1s0iA1 LYS 140 HE2 -0.04 0.07 0.00 -0.04 2.99 2.98 1s0iA1 LYS 140 HE3 -0.03 -0.09 0.01 -0.04 2.99 2.83 1s0iA1 SER 141 H -0.02 0.67 0.36 -0.55 8.46 8.93 1s0iA1 SER 141 HA -0.02 0.08 0.67 -0.75 4.49 4.47 1s0iA1 SER 141 HB2 -0.02 0.08 -0.36 -0.04 3.95 3.61 1s0iA1 SER 141 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.83 1s0iA1 THR 142 H -0.01 0.18 0.05 -0.55 8.28 7.95 1s0iA1 THR 142 HA -0.01 0.23 0.72 -0.75 4.39 4.57 1s0iA1 THR 142 HB -0.01 0.01 0.10 -0.04 4.32 4.38 1s0iA1 THR 142 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.07 1s0iA1 ALA 143 H -0.01 0.18 -0.48 -0.55 8.40 7.54 1s0iA1 ALA 143 HA -0.01 0.04 0.58 -0.75 4.34 4.20 1s0iA1 ALA 143 HB3 -0.01 0.01 0.01 -0.04 1.41 1.39 1s0iA1 GLY 144 H -0.01 0.13 0.25 -0.55 8.43 8.25 1s0iA1 GLY 144 HA2 -0.01 0.01 0.32 -0.51 4.01 3.83 1s0iA1 GLY 144 HA3 -0.01 0.23 0.87 -0.51 4.01 4.59 1s0iA1 GLY 145 H -0.01 0.15 0.02 -0.55 8.43 8.05 1s0iA1 GLY 145 HA2 -0.01 0.00 0.35 -0.51 4.01 3.84 1s0iA1 GLY 145 HA3 -0.01 0.16 0.63 -0.51 4.01 4.27 1s0iA1 LYS 146 H -0.01 0.18 -0.74 -0.55 8.42 7.30 1s0iA1 LYS 146 HA -0.02 0.18 0.90 -0.75 4.32 4.63 1s0iA1 LYS 146 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.82 1s0iA1 LYS 146 HB3 -0.02 0.00 -0.09 -0.04 1.79 1.65 1s0iA1 LYS 146 HG2 -0.01 0.05 -0.14 -0.04 1.46 1.33 1s0iA1 LYS 146 HG3 -0.01 0.05 -0.23 -0.04 1.46 1.23 1s0iA1 LYS 146 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 1s0iA1 LYS 146 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.56 1s0iA1 LYS 146 HE2 -0.03 0.07 -0.08 -0.04 2.99 2.92 1s0iA1 LYS 146 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1s0iA1 ILE 147 H -0.02 0.10 0.10 -0.55 8.25 7.88 1s0iA1 ILE 147 HA -0.02 0.07 0.49 -0.75 4.18 3.98 1s0iA1 ILE 147 HB -0.03 -0.02 0.10 -0.04 1.89 1.90 1s0iA1 ILE 147 HG12 -0.02 -0.06 0.11 -0.04 1.49 1.48 1s0iA1 ILE 147 HG13 -0.03 0.04 0.06 -0.04 1.21 1.25 1s0iA1 ILE 147 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1s0iA1 ILE 147 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80 1s0iA1 THR 148 H -0.01 0.71 0.48 -0.55 8.28 8.91 1s0iA1 THR 148 HA 0.01 0.12 0.80 -0.75 4.39 4.56 1s0iA1 THR 148 HB 0.02 -0.00 0.11 -0.04 4.32 4.41 1s0iA1 THR 148 HG23 -0.00 0.06 -0.20 -0.04 1.22 1.03 1s0iA1 ALA 149 H 0.08 0.25 0.20 -0.55 8.40 8.39 1s0iA1 ALA 149 HA -0.03 0.31 0.93 -0.75 4.34 4.79 1s0iA1 ALA 149 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 1s0iA1 SER 150 H -0.12 0.62 0.36 -0.55 8.46 8.77 1s0iA1 SER 150 HA -0.13 0.12 0.56 -0.75 4.49 4.29 1s0iA1 SER 150 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 1s0iA1 SER 150 HB3 0.01 0.05 -0.05 -0.04 3.93 3.91 1s0iA1 ILE 151 H -0.20 0.25 0.10 -0.55 8.25 7.85 1s0iA1 ILE 151 HA -0.35 0.40 0.96 -0.75 4.18 4.44 1s0iA1 ILE 151 HB -0.13 -0.02 -0.03 -0.04 1.89 1.67 1s0iA1 ILE 151 HG12 -0.43 0.09 -0.31 -0.04 1.49 0.79 1s0iA1 ILE 151 HG13 -1.02 -0.10 -0.43 -0.04 1.21 -0.39 1s0iA1 ILE 151 HG23 -0.85 0.00 -0.34 -0.04 0.93 -0.30 1s0iA1 ILE 151 HD13 -0.11 0.00 -0.25 -0.04 0.88 0.48 1s0iA1 LYS 152 H -0.31 0.59 0.26 -0.55 8.42 8.40 1s0iA1 LYS 152 HA -0.04 0.17 1.00 -0.75 4.32 4.69 1s0iA1 LYS 152 HB2 -0.05 0.06 -0.01 -0.04 1.87 1.83 1s0iA1 LYS 152 HB3 -0.07 -0.01 0.00 -0.04 1.79 1.68 1s0iA1 LYS 152 HG2 -0.16 0.11 0.14 -0.04 1.46 1.51 1s0iA1 LYS 152 HG3 -0.16 -0.06 0.15 -0.04 1.46 1.34 1s0iA1 LYS 152 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.54 1s0iA1 LYS 152 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.53 1s0iA1 LYS 152 HE2 -0.04 0.03 -0.08 -0.04 2.99 2.86 1s0iA1 LYS 152 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 1s0iA1 TRP 153 H 0.23 0.20 0.15 -0.55 7.97 8.00 1s0iA1 TRP 153 HA -0.02 0.11 0.84 -0.75 4.62 4.80 1s0iA1 TRP 153 HB2 0.00 -0.03 0.19 -0.04 3.23 3.36 1s0iA1 TRP 153 HB3 -0.00 0.24 0.07 -0.04 3.23 3.50 1s0iA1 TRP 153 HD1 0.02 0.06 -0.07 -0.04 7.22 7.19 1s0iA1 TRP 153 HE1 0.05 -0.03 -0.22 -0.04 10.20 9.96 1s0iA1 TRP 153 HE3 -0.01 0.10 -0.32 -0.04 7.59 7.32 1s0iA1 TRP 153 HZ2 0.05 -0.02 -0.20 -0.04 7.44 7.23 1s0iA1 TRP 153 HZ3 0.01 0.08 -0.24 -0.04 7.13 6.94 1s0iA1 TRP 153 HH2 0.04 -0.01 -0.19 -0.04 7.19 6.98 1s0iA1 GLY 154 H 0.11 0.62 0.36 -0.55 8.43 8.97 1s0iA1 GLY 154 HA2 0.06 0.03 0.61 -0.51 4.01 4.21 1s0iA1 GLY 154 HA3 0.06 0.02 0.41 -0.51 4.01 3.98 1s0iA1 SER 155 H 0.05 0.05 0.18 -0.55 8.46 8.20 1s0iA1 SER 155 HA 0.05 0.14 0.60 -0.75 4.49 4.52 1s0iA1 SER 155 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 1s0iA1 SER 155 HB3 0.03 -0.04 0.13 -0.04 3.93 4.01 1s0iA1 PRO 156 HA 0.04 0.21 0.43 -0.51 4.44 4.61 1s0iA1 PRO 156 HB2 -0.05 -0.04 -0.09 -0.04 2.28 2.06 1s0iA1 PRO 156 HB3 -0.03 -0.02 -0.12 -0.04 2.02 1.80 1s0iA1 PRO 156 HG2 -0.04 0.06 0.06 -0.04 2.03 2.06 1s0iA1 PRO 156 HG3 -0.01 0.06 0.07 -0.04 2.03 2.10 1s0iA1 PRO 156 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1s0iA1 PRO 156 HD3 0.02 0.16 0.29 -0.04 3.65 4.08 1s0iA1 VAL 157 H 0.04 0.64 0.38 -0.55 8.24 8.75 1s0iA1 VAL 157 HA 0.02 0.13 0.91 -0.75 4.13 4.43 1s0iA1 VAL 157 HB 0.11 0.03 0.19 -0.04 2.12 2.41 1s0iA1 VAL 157 HG13 0.12 0.01 -0.09 -0.04 0.97 0.96 1s0iA1 VAL 157 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 1s0iA1 SER 158 H -0.02 0.14 0.18 -0.55 8.46 8.21 1s0iA1 SER 158 HA -0.13 0.26 0.84 -0.75 4.49 4.71 1s0iA1 SER 158 HB2 -0.14 0.04 0.12 -0.04 3.95 3.93 1s0iA1 SER 158 HB3 -0.07 0.02 0.21 -0.04 3.93 4.06 1s0iA1 LEU 159 H -0.10 0.70 0.35 -0.55 8.37 8.77 1s0iA1 LEU 159 HA 0.31 0.20 0.81 -0.75 4.35 4.92 1s0iA1 LEU 159 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 1s0iA1 LEU 159 HB3 0.43 -0.02 0.05 -0.04 1.64 2.05 1s0iA1 LEU 159 HG -0.03 0.03 -0.13 -0.04 1.64 1.47 1s0iA1 LEU 159 HD13 -0.58 -0.01 -0.18 -0.04 0.93 0.12 1s0iA1 LEU 159 HD23 0.33 0.03 -0.18 -0.04 0.89 1.03 1s0iA1 LYS 160 H -0.06 0.10 -0.16 -0.55 8.42 7.74 1s0iA1 LYS 160 HA 0.24 0.10 0.29 -0.75 4.32 4.20 1s0iA1 LYS 160 HB2 -0.24 -0.09 0.17 -0.04 1.87 1.67 1s0iA1 LYS 160 HB3 -0.03 0.01 0.08 -0.04 1.79 1.82 1s0iA1 LYS 160 HG2 0.25 0.05 -0.03 -0.04 1.46 1.69 1s0iA1 LYS 160 HG3 0.35 0.02 0.07 -0.04 1.46 1.86 1s0iA1 LYS 160 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1s0iA1 LYS 160 HD3 0.22 0.04 0.02 -0.04 1.68 1.92 1s0iA1 LYS 160 HE2 -0.33 0.01 0.07 -0.04 2.99 2.70 1s0iA1 LYS 160 HE3 -0.30 -0.15 0.14 -0.04 2.99 2.64 1s0iA1 GLU 161 H -0.07 0.09 -0.36 -0.55 8.60 7.72 1s0iA1 GLU 161 HA 0.01 0.09 0.30 -0.75 4.29 3.94 1s0iA1 GLU 161 HB2 -0.20 0.01 0.08 -0.04 2.09 1.94 1s0iA1 GLU 161 HB3 -0.15 -0.03 0.06 -0.04 1.99 1.83 1s0iA1 GLU 161 HG2 -0.63 -0.04 -0.06 -0.04 2.34 1.57 1s0iA1 GLU 161 HG3 -1.58 0.06 -0.33 -0.04 2.34 0.45 1s0iA1 PHE 162 H 0.17 0.45 -0.47 -0.55 8.34 7.94 1s0iA1 PHE 162 HA 0.30 0.12 0.69 -0.75 4.62 4.98 1s0iA1 PHE 162 HB2 0.53 0.09 0.01 -0.04 3.15 3.74 1s0iA1 PHE 162 HB3 0.43 0.07 0.08 -0.04 3.06 3.59 1s0iA1 PHE 162 HD2 0.27 0.08 0.05 -0.04 7.28 7.63 1s0iA1 PHE 162 HE2 0.20 0.05 0.02 -0.04 7.38 7.61 1s0iA1 PHE 162 HZ 0.15 0.14 0.12 -0.04 7.32 7.69 1s0iA1 PHE 163 H 0.50 0.48 -0.36 -0.55 8.34 8.41 1s0iA1 PHE 163 HA 0.38 0.12 0.60 -0.75 4.62 4.96 1s0iA1 PHE 163 HB2 0.67 -0.10 -0.06 -0.04 3.15 3.62 1s0iA1 PHE 163 HB3 0.39 0.07 0.13 -0.04 3.06 3.61 1s0iA1 PHE 163 HD2 0.10 0.00 -0.11 -0.04 7.28 7.24 1s0iA1 PHE 163 HE2 -0.26 0.12 -0.36 -0.04 7.38 6.83 1s0iA1 PHE 163 HZ -0.04 -0.02 -0.31 -0.04 7.32 6.91 1s0iA1 PRO 164 HA 0.01 0.03 0.43 -0.51 4.44 4.39 1s0iA1 PRO 164 HB2 -0.09 0.08 0.08 -0.04 2.28 2.30 1s0iA1 PRO 164 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1s0iA1 PRO 164 HG2 -0.32 -0.01 -0.04 -0.04 2.03 1.62 1s0iA1 PRO 164 HG3 -0.11 0.03 0.07 -0.04 2.03 1.98 1s0iA1 PRO 164 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 1s0iA1 PRO 164 HD3 0.28 0.24 0.16 -0.04 3.65 4.29 1s0iA1 ALA 165 H -0.05 0.10 0.19 -0.55 8.40 8.08 1s0iA1 ALA 165 HA -0.17 0.15 0.50 -0.75 4.34 4.07 1s0iA1 ALA 165 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1s0iA1 GLU 166 H -0.11 0.09 -0.12 -0.55 8.60 7.91 1s0iA1 GLU 166 HA -0.19 0.21 1.03 -0.75 4.29 4.59 1s0iA1 GLU 166 HB2 -0.10 -0.09 0.04 -0.04 2.09 1.89 1s0iA1 GLU 166 HB3 -0.18 0.06 0.04 -0.04 1.99 1.87 1s0iA1 GLU 166 HG2 -0.54 0.12 0.08 -0.04 2.34 1.96 1s0iA1 GLU 166 HG3 -0.08 -0.09 -0.28 -0.04 2.34 1.84 1s0iA1 MET 167 H -0.16 0.52 0.15 -0.55 8.47 8.44 1s0iA1 MET 167 HA -0.09 0.13 0.46 -0.75 4.52 4.26 1s0iA1 MET 167 HB2 -0.09 -0.03 -0.15 -0.04 2.15 1.84 1s0iA1 MET 167 HB3 -0.10 0.03 0.03 -0.04 2.03 1.96 1s0iA1 MET 167 HG2 -0.13 0.04 0.02 -0.04 2.63 2.53 1s0iA1 MET 167 HG3 -0.19 0.01 -0.48 -0.04 2.56 1.86 1s0iA1 MET 167 HE3 -0.66 0.01 -0.12 -0.04 2.10 1.29 1s0iA1 GLU 168 H -0.09 0.21 0.08 -0.55 8.60 8.26 1s0iA1 GLU 168 HA -0.08 -0.04 0.34 -0.75 4.29 3.76 1s0iA1 GLU 168 HB2 -0.11 0.06 0.16 -0.04 2.09 2.16 1s0iA1 GLU 168 HB3 -0.08 0.02 -0.02 -0.04 1.99 1.86 1s0iA1 GLU 168 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.28 1s0iA1 GLU 168 HG3 -0.04 0.06 0.10 -0.04 2.34 2.42 1s0iA1 GLY 169 H -0.08 0.07 0.21 -0.55 8.43 8.09 1s0iA1 GLY 169 HA2 -0.06 -0.03 0.35 -0.51 4.01 3.76 1s0iA1 GLY 169 HA3 -0.05 0.07 0.46 -0.51 4.01 3.98 1s0iA1 MET 170 H -0.15 0.57 -0.00 -0.55 8.47 8.34 1s0iA1 MET 170 HA -0.06 0.07 0.80 -0.75 4.52 4.58 1s0iA1 MET 170 HB2 -0.06 -0.04 -0.34 -0.04 2.15 1.67 1s0iA1 MET 170 HB3 -0.04 -0.08 -0.05 -0.04 2.03 1.82 1s0iA1 MET 170 HG2 -0.04 0.10 -0.74 -0.04 2.63 1.91 1s0iA1 MET 170 HG3 -0.12 0.24 -0.70 -0.04 2.56 1.95 1s0iA1 MET 170 HE3 -0.21 -0.03 -0.29 -0.04 2.10 1.52 1s0iA1 HIS 171 H 0.07 0.10 0.22 -0.55 8.41 8.25 1s0iA1 HIS 171 HA -0.06 0.28 1.09 -0.75 4.63 5.18 1s0iA1 HIS 171 HB2 -0.03 -0.14 0.21 -0.04 3.26 3.26 1s0iA1 HIS 171 HB3 -0.04 0.15 0.10 -0.04 3.20 3.38 1s0iA1 HIS 171 HD2 -0.03 -0.04 -0.04 -0.04 6.97 6.82 1s0iA1 HIS 171 HE1 -0.02 -0.02 -0.02 -0.04 7.75 7.64 1s0iA1 THR 172 H -0.10 0.57 0.12 -0.55 8.28 8.32 1s0iA1 THR 172 HA 0.04 0.06 0.38 -0.75 4.39 4.11 1s0iA1 THR 172 HB -0.44 -0.04 -0.09 -0.04 4.32 3.71 1s0iA1 THR 172 HG23 -0.29 -0.01 -0.34 -0.04 1.22 0.53 1s0iA1 ASN 173 H 0.15 0.47 0.14 -0.55 8.53 8.74 1s0iA1 ASN 173 HA 0.04 0.07 0.67 -0.75 4.76 4.79 1s0iA1 ASN 173 HB2 0.02 -0.06 -0.67 -0.04 2.88 2.13 1s0iA1 ASN 173 HB3 -0.00 -0.07 -0.25 -0.04 2.79 2.43 1s0iA1 ASN 173 HD21 0.03 0.12 -0.46 -0.04 7.03 6.67 1s0iA1 ASN 173 HD22 -0.02 0.15 -0.19 -0.04 7.74 7.64 1s0iA1 GLN 174 H -0.04 0.17 0.16 -0.55 8.47 8.22 1s0iA1 GLN 174 HA -1.48 0.24 0.88 -0.75 4.36 3.24 1s0iA1 GLN 174 HB2 -0.03 -0.02 -0.09 -0.04 2.15 1.97 1s0iA1 GLN 174 HB3 -1.35 0.02 0.04 -0.04 2.02 0.69 1s0iA1 GLN 174 HG2 -0.95 0.04 -0.12 -0.04 2.40 1.33 1s0iA1 GLN 174 HG3 -0.26 -0.09 -0.65 -0.04 2.39 1.35 1s0iA1 GLN 174 HE21 0.49 -0.07 -0.02 -0.04 6.97 7.33 1s0iA1 GLN 174 HE22 0.22 0.13 -0.19 -0.04 7.69 7.81 1s0iA1 PHE 175 H -0.86 0.25 0.16 -0.55 8.34 7.33 1s0iA1 PHE 175 HA -0.02 0.20 0.41 -0.75 4.62 4.46 1s0iA1 PHE 175 HB2 -0.12 0.13 0.03 -0.04 3.15 3.16 1s0iA1 PHE 175 HB3 -0.30 0.04 -0.02 -0.04 3.06 2.73 1s0iA1 PHE 175 HD2 -1.04 0.02 -0.27 -0.04 7.28 5.94 1s0iA1 PHE 175 HE2 -0.72 0.00 -0.22 -0.04 7.38 6.40 1s0iA1 PHE 175 HZ -0.56 0.01 -0.23 -0.04 7.32 6.49 1s0iA1 LEU 176 H -0.01 0.72 0.33 -0.55 8.37 8.86 1s0iA1 LEU 176 HA -0.34 0.07 0.71 -0.75 4.35 4.03 1s0iA1 LEU 176 HB2 -0.48 0.02 0.03 -0.04 1.64 1.17 1s0iA1 LEU 176 HB3 -0.36 0.07 0.13 -0.04 1.64 1.44 1s0iA1 LEU 176 HG -1.21 -0.08 -0.39 -0.04 1.64 -0.08 1s0iA1 LEU 176 HD13 -1.35 -0.01 -0.08 -0.04 0.93 -0.55 1s0iA1 LEU 176 HD23 -0.21 0.04 0.09 -0.04 0.89 0.77 1s0iA1 GLY 177 H -0.23 0.12 0.10 -0.55 8.43 7.87 1s0iA1 GLY 177 HA2 -0.04 0.14 0.62 -0.51 4.01 4.22 1s0iA1 GLY 177 HA3 -0.14 0.06 0.37 -0.51 4.01 3.78 1s0iA1 GLY 178 H 0.10 0.40 0.27 -0.55 8.43 8.65 1s0iA1 GLY 178 HA2 0.08 -0.11 0.44 -0.51 4.01 3.91 1s0iA1 GLY 178 HA3 0.12 0.38 0.33 -0.51 4.01 4.33 1s0iA1 ALA 179 H 0.03 -0.06 -0.52 -0.55 8.40 7.30 1s0iA1 ALA 179 HA 0.03 0.21 0.10 -0.75 4.34 3.92 1s0iA1 ALA 179 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1s0iA1 GLY 180 H 0.06 0.19 0.11 -0.55 8.43 8.25 1s0iA1 GLY 180 HA2 0.07 0.13 0.38 -0.51 4.01 4.09 1s0iA1 GLY 180 HA3 0.06 0.09 0.58 -0.51 4.01 4.23 1s0iA1 VAL 181 H 0.11 0.22 0.36 -0.55 8.24 8.38 1s0iA1 VAL 181 HA 0.15 0.11 1.12 -0.75 4.13 4.75 1s0iA1 VAL 181 HB 0.11 -0.01 0.29 -0.04 2.12 2.47 1s0iA1 VAL 181 HG13 0.12 0.06 0.09 -0.04 0.97 1.20 1s0iA1 VAL 181 HG23 0.12 0.00 -0.04 -0.04 0.95 0.99 1s0iA1 ALA 182 H 0.16 0.56 0.33 -0.55 8.40 8.91 1s0iA1 ALA 182 HA 0.13 0.19 1.00 -0.75 4.34 4.90 1s0iA1 ALA 182 HB3 0.13 0.04 0.21 -0.04 1.41 1.75 1s0iA1 ILE 183 H -0.00 0.46 0.36 -0.55 8.25 8.52 1s0iA1 ILE 183 HA 0.02 0.22 1.24 -0.75 4.18 4.91 1s0iA1 ILE 183 HB 0.01 0.05 0.03 -0.04 1.89 1.94 1s0iA1 ILE 183 HG12 0.03 0.07 -0.02 -0.04 1.49 1.54 1s0iA1 ILE 183 HG13 -0.00 -0.09 -0.36 -0.04 1.21 0.71 1s0iA1 ILE 183 HG23 0.05 -0.00 -0.06 -0.04 0.93 0.88 1s0iA1 ILE 183 HD13 0.01 -0.03 -0.25 -0.04 0.88 0.57 1s0iA1 VAL 184 H -0.00 0.21 0.26 -0.55 8.24 8.16 1s0iA1 VAL 184 HA -0.06 0.25 0.90 -0.75 4.13 4.46 1s0iA1 VAL 184 HB -0.01 -0.04 0.21 -0.04 2.12 2.24 1s0iA1 VAL 184 HG13 -0.05 0.09 -0.15 -0.04 0.97 0.82 1s0iA1 VAL 184 HG23 -0.03 -0.02 0.03 -0.04 0.95 0.89 1s0iA1 ALA 185 H -0.05 0.67 0.09 -0.55 8.40 8.56 1s0iA1 ALA 185 HA -0.03 0.11 0.49 -0.75 4.34 4.17 1s0iA1 ALA 185 HB3 -0.06 -0.03 0.04 -0.04 1.41 1.33 1s0iA1 SER 186 H -0.03 0.15 0.12 -0.55 8.46 8.15 1s0iA1 SER 186 HA -0.03 0.17 0.41 -0.75 4.49 4.28 1s0iA1 SER 186 HB2 -0.04 0.06 0.11 -0.04 3.95 4.04 1s0iA1 SER 186 HB3 -0.03 0.02 0.12 -0.04 3.93 3.99 1s0iA1 ASN 187 H -0.05 -0.04 -0.43 -0.55 8.53 7.47 1s0iA1 ASN 187 HA -0.04 0.25 0.80 -0.75 4.76 5.02 1s0iA1 ASN 187 HB2 -0.04 0.07 0.15 -0.04 2.88 3.01 1s0iA1 ASN 187 HB3 -0.05 0.01 0.02 -0.04 2.79 2.74 1s0iA1 ASN 187 HD21 -0.09 -0.01 -0.06 -0.04 7.03 6.83 1s0iA1 ASN 187 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.68 1s0iA1 GLY 188 H -0.05 0.57 -0.38 -0.55 8.43 8.03 1s0iA1 GLY 188 HA2 -0.05 0.05 0.26 -0.51 4.01 3.76 1s0iA1 GLY 188 HA3 -0.06 0.15 0.61 -0.51 4.01 4.19 1s0iA1 ASN 189 H -0.07 -0.07 -0.33 -0.55 8.53 7.51 1s0iA1 ASN 189 HA -0.13 0.18 0.35 -0.75 4.76 4.41 1s0iA1 ASN 189 HB2 -0.07 -0.16 -0.03 -0.04 2.88 2.57 1s0iA1 ASN 189 HB3 -0.03 0.10 -0.14 -0.04 2.79 2.68 1s0iA1 ASN 189 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.88 1s0iA1 ASN 189 HD22 -0.16 -0.03 -0.12 -0.04 7.74 7.38 1s0iA1 LEU 190 H -0.27 0.29 0.36 -0.55 8.37 8.21 1s0iA1 LEU 190 HA -0.16 0.18 0.79 -0.75 4.35 4.41 1s0iA1 LEU 190 HB2 -0.43 -0.14 0.18 -0.04 1.64 1.20 1s0iA1 LEU 190 HB3 -0.17 0.07 -0.01 -0.04 1.64 1.49 1s0iA1 LEU 190 HG -0.38 -0.05 0.08 -0.04 1.64 1.25 1s0iA1 LEU 190 HD13 -0.67 0.00 -0.19 -0.04 0.93 0.02 1s0iA1 LEU 190 HD23 -0.33 0.03 -0.08 -0.04 0.89 0.47 1s0iA1 VAL 191 H -0.09 0.80 0.32 -0.55 8.24 8.72 1s0iA1 VAL 191 HA 0.15 0.17 1.02 -0.75 4.13 4.71 1s0iA1 VAL 191 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1s0iA1 VAL 191 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.70 1s0iA1 VAL 191 HG23 -0.03 -0.00 -0.33 -0.04 0.95 0.55 1s0iA1 TYR 192 H 0.39 0.77 0.27 -0.55 8.29 9.17 1s0iA1 TYR 192 HA 0.18 0.18 0.98 -0.75 4.56 5.14 1s0iA1 TYR 192 HB2 0.36 0.07 0.12 -0.04 3.06 3.57 1s0iA1 TYR 192 HB3 0.21 0.05 -0.13 -0.04 2.98 3.07 1s0iA1 TYR 192 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 1s0iA1 TYR 192 HE2 0.03 0.01 -0.31 -0.04 6.85 6.53 1s0iA1 PRO 193 HA 0.30 0.19 0.86 -0.51 4.44 5.28 1s0iA1 PRO 193 HB2 0.23 0.11 -0.18 -0.04 2.28 2.41 1s0iA1 PRO 193 HB3 0.22 -0.05 -0.08 -0.04 2.02 2.06 1s0iA1 PRO 193 HG2 0.20 0.27 0.03 -0.04 2.03 2.49 1s0iA1 PRO 193 HG3 0.18 -0.06 -0.02 -0.04 2.03 2.08 1s0iA1 PRO 193 HD2 0.29 0.08 0.29 -0.04 3.68 4.30 1s0iA1 PRO 193 HD3 0.20 0.15 0.11 -0.04 3.65 4.06 1s0iA1 VAL 194 H 0.29 0.63 0.32 -0.55 8.24 8.93 1s0iA1 VAL 194 HA 0.15 0.15 1.02 -0.75 4.13 4.70 1s0iA1 VAL 194 HB 0.24 0.12 -0.03 -0.04 2.12 2.41 1s0iA1 VAL 194 HG13 0.09 -0.01 -0.33 -0.04 0.97 0.68 1s0iA1 VAL 194 HG23 0.17 -0.01 -0.23 -0.04 0.95 0.83 1s0iA1 GLN 195 H 0.12 0.57 0.20 -0.55 8.47 8.81 1s0iA1 GLN 195 HA 0.08 0.33 1.01 -0.75 4.36 5.03 1s0iA1 GLN 195 HB2 0.33 -0.00 0.02 -0.04 2.15 2.46 1s0iA1 GLN 195 HB3 0.19 -0.05 0.03 -0.04 2.02 2.15 1s0iA1 GLN 195 HG2 0.07 0.19 -0.08 -0.04 2.40 2.54 1s0iA1 GLN 195 HG3 0.12 -0.11 0.02 -0.04 2.39 2.38 1s0iA1 GLN 195 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 1s0iA1 GLN 195 HE22 -0.06 0.51 0.01 -0.04 7.69 8.11 1s0iA1 VAL 196 H -0.25 0.73 0.40 -0.55 8.24 8.57 1s0iA1 VAL 196 HA 0.11 0.19 1.04 -0.75 4.13 4.72 1s0iA1 VAL 196 HB -1.51 -0.02 -0.06 -0.04 2.12 0.49 1s0iA1 VAL 196 HG13 0.07 0.03 -0.13 -0.04 0.97 0.90 1s0iA1 VAL 196 HG23 -0.04 0.00 -0.33 -0.04 0.95 0.54 1s0iA1 THR 197 H 0.05 0.58 0.33 -0.55 8.28 8.70 1s0iA1 THR 197 HA -0.04 0.47 1.20 -0.75 4.39 5.26 1s0iA1 THR 197 HB -0.13 0.15 0.06 -0.04 4.32 4.35 1s0iA1 THR 197 HG23 -0.65 -0.01 -0.22 -0.04 1.22 0.29 1s0iA1 ASN 198 H 0.12 0.37 0.19 -0.55 8.53 8.67 1s0iA1 ASN 198 HA 0.12 0.23 0.94 -0.75 4.76 5.29 1s0iA1 ASN 198 HB2 0.06 0.01 0.20 -0.04 2.88 3.11 1s0iA1 ASN 198 HB3 0.24 0.06 -0.12 -0.04 2.79 2.93 1s0iA1 ASN 198 HD21 -0.37 0.01 -0.05 -0.04 7.03 6.57 1s0iA1 ASN 198 HD22 -0.04 0.09 -0.10 -0.04 7.74 7.65 1s0iA1 LYS 199 H 0.05 0.39 0.24 -0.55 8.42 8.55 1s0iA1 LYS 199 HA 0.00 0.21 0.38 -0.75 4.32 4.16 1s0iA1 LYS 199 HB2 0.03 -0.08 0.15 -0.04 1.87 1.93 1s0iA1 LYS 199 HB3 -0.01 0.02 0.17 -0.04 1.79 1.92 1s0iA1 LYS 199 HG2 0.05 0.15 -0.23 -0.04 1.46 1.39 1s0iA1 LYS 199 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1s0iA1 LYS 199 HD2 -0.00 0.04 0.14 -0.04 1.69 1.82 1s0iA1 LYS 199 HD3 0.02 0.01 -0.09 -0.04 1.68 1.58 1s0iA1 LYS 199 HE2 0.04 -0.21 0.13 -0.04 2.99 2.91 1s0iA1 LYS 199 HE3 0.03 0.29 0.09 -0.04 2.99 3.36 1s0iA1 LYS 200 H -0.03 -0.00 -0.28 -0.55 8.42 7.55 1s0iA1 LYS 200 HA -0.05 0.19 0.73 -0.75 4.32 4.44 1s0iA1 LYS 200 HB2 -0.14 -0.07 0.04 -0.04 1.87 1.67 1s0iA1 LYS 200 HB3 -0.12 0.04 0.12 -0.04 1.79 1.80 1s0iA1 LYS 200 HG2 -0.06 0.05 0.03 -0.04 1.46 1.44 1s0iA1 LYS 200 HG3 -0.04 -0.08 -0.06 -0.04 1.46 1.24 1s0iA1 LYS 200 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 1s0iA1 LYS 200 HD3 -0.12 0.01 0.03 -0.04 1.68 1.56 1s0iA1 LYS 200 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1s0iA1 LYS 200 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1s0iA1 LYS 201 H -0.05 0.40 -0.38 -0.55 8.42 7.83 1s0iA1 LYS 201 HA -0.10 0.13 0.28 -0.75 4.32 3.88 1s0iA1 LYS 201 HB2 -0.07 0.09 0.08 -0.04 1.87 1.93 1s0iA1 LYS 201 HB3 -0.10 0.14 0.21 -0.04 1.79 2.00 1s0iA1 LYS 201 HG2 -0.05 0.17 -0.14 -0.04 1.46 1.40 1s0iA1 LYS 201 HG3 -0.04 -0.05 -0.43 -0.04 1.46 0.90 1s0iA1 LYS 201 HD2 -0.03 -0.09 -0.07 -0.04 1.69 1.45 1s0iA1 LYS 201 HD3 -0.03 0.04 -0.07 -0.04 1.68 1.58 1s0iA1 LYS 201 HE2 0.00 -0.00 -0.42 -0.04 2.99 2.53 1s0iA1 LYS 201 HE3 -0.01 -0.05 -0.09 -0.04 2.99 2.79 1s0iA1 GLN 202 H -0.09 -0.11 -0.33 -0.55 8.47 7.40 1s0iA1 GLN 202 HA -0.07 0.14 0.66 -0.75 4.36 4.34 1s0iA1 GLN 202 HB2 -0.24 -0.10 -0.02 -0.04 2.15 1.75 1s0iA1 GLN 202 HB3 -0.23 0.04 -0.00 -0.04 2.02 1.79 1s0iA1 GLN 202 HG2 -0.27 0.06 -0.04 -0.04 2.40 2.10 1s0iA1 GLN 202 HG3 -0.25 0.01 -0.17 -0.04 2.39 1.94 1s0iA1 GLN 202 HE21 -0.75 0.00 -0.01 -0.04 6.97 6.17 1s0iA1 GLN 202 HE22 -0.44 0.02 -0.02 -0.04 7.69 7.21 1s0iA1 VAL 203 H 0.09 0.11 0.19 -0.55 8.24 8.09 1s0iA1 VAL 203 HA -0.01 0.42 1.00 -0.75 4.13 4.79 1s0iA1 VAL 203 HB -0.15 -0.00 -0.08 -0.04 2.12 1.85 1s0iA1 VAL 203 HG13 0.08 -0.01 -0.23 -0.04 0.97 0.77 1s0iA1 VAL 203 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 1s0iA1 PHE 204 H -0.31 0.55 0.39 -0.55 8.34 8.43 1s0iA1 PHE 204 HA 0.03 0.12 0.58 -0.75 4.62 4.60 1s0iA1 PHE 204 HB2 -0.24 0.05 -0.00 -0.04 3.15 2.91 1s0iA1 PHE 204 HB3 -0.02 -0.01 -0.14 -0.04 3.06 2.85 1s0iA1 PHE 204 HD2 0.06 -0.00 -0.45 -0.04 7.28 6.85 1s0iA1 PHE 204 HE2 0.02 -0.03 -0.36 -0.04 7.38 6.97 1s0iA1 PHE 204 HZ 0.01 -0.01 -0.33 -0.04 7.32 6.95 1s0iA1 SER 205 H -0.01 0.08 0.19 -0.55 8.46 8.18 1s0iA1 SER 205 HA 0.07 0.38 1.20 -0.75 4.49 5.38 1s0iA1 SER 205 HB2 0.15 -0.15 0.02 -0.04 3.95 3.93 1s0iA1 SER 205 HB3 0.37 0.02 -0.03 -0.04 3.93 4.25 1s0iA1 LYS 206 H 0.27 0.61 0.36 -0.55 8.42 9.11 1s0iA1 LYS 206 HA 0.36 0.18 0.78 -0.75 4.32 4.89 1s0iA1 LYS 206 HB2 0.42 -0.07 -0.14 -0.04 1.87 2.04 1s0iA1 LYS 206 HB3 0.53 0.09 0.06 -0.04 1.79 2.43 1s0iA1 LYS 206 HG2 0.18 -0.11 -0.67 -0.04 1.46 0.82 1s0iA1 LYS 206 HG3 0.22 -0.03 -0.21 -0.04 1.46 1.39 1s0iA1 LYS 206 HD2 0.08 0.25 0.16 -0.04 1.69 2.13 1s0iA1 LYS 206 HD3 0.26 -0.10 -0.16 -0.04 1.68 1.64 1s0iA1 LYS 206 HE2 0.07 -0.13 -0.09 -0.04 2.99 2.80 1s0iA1 LYS 206 HE3 0.40 0.01 0.02 -0.04 2.99 3.38 1s0iA1 ILE 207 H 0.63 0.26 0.16 -0.55 8.25 8.75 1s0iA1 ILE 207 HA 0.36 0.20 0.89 -0.75 4.18 4.88 1s0iA1 ILE 207 HB 0.33 0.01 0.04 -0.04 1.89 2.23 1s0iA1 ILE 207 HG12 0.23 -0.00 -0.26 -0.04 1.49 1.42 1s0iA1 ILE 207 HG13 -0.09 -0.13 -0.26 -0.04 1.21 0.69 1s0iA1 ILE 207 HG23 0.17 -0.03 -0.33 -0.04 0.93 0.70 1s0iA1 ILE 207 HD13 0.06 0.03 -0.20 -0.04 0.88 0.73 1s0iA1 PHE 208 H 0.41 0.70 0.21 -0.55 8.34 9.10 1s0iA1 PHE 208 HA -0.19 0.31 0.91 -0.75 4.62 4.90 1s0iA1 PHE 208 HB2 -0.29 -0.02 -0.17 -0.04 3.15 2.63 1s0iA1 PHE 208 HB3 0.09 0.05 0.12 -0.04 3.06 3.28 1s0iA1 PHE 208 HD2 -1.04 0.00 -0.18 -0.04 7.28 6.03 1s0iA1 PHE 208 HE2 -0.47 0.04 -0.23 -0.04 7.38 6.67 1s0iA1 PHE 208 HZ -0.08 -0.00 -0.17 -0.04 7.32 7.02 1s0iA1 TYR 209 H -0.23 0.66 0.35 -0.55 8.29 8.52 1s0iA1 TYR 209 HA 0.10 0.27 1.12 -0.75 4.56 5.30 1s0iA1 TYR 209 HB2 -0.10 0.04 0.03 -0.04 3.06 2.98 1s0iA1 TYR 209 HB3 0.02 -0.08 -0.24 -0.04 2.98 2.65 1s0iA1 TYR 209 HD2 -0.04 -0.02 -0.27 -0.04 7.15 6.78 1s0iA1 TYR 209 HE2 0.01 0.02 -0.27 -0.04 6.85 6.57 1s0iA1 SER 210 H -0.38 0.56 0.35 -0.55 8.46 8.44 1s0iA1 SER 210 HA -0.85 0.21 0.99 -0.75 4.49 4.08 1s0iA1 SER 210 HB2 -3.16 0.21 -0.01 -0.04 3.95 0.94 1s0iA1 SER 210 HB3 -1.53 -0.02 0.14 -0.04 3.93 2.48 1s0iA1 GLU 211 H -0.38 0.25 0.12 -0.55 8.60 8.04 1s0iA1 GLU 211 HA -0.15 0.17 0.74 -0.75 4.29 4.30 1s0iA1 GLU 211 HB2 -0.14 0.03 0.03 -0.04 2.09 1.97 1s0iA1 GLU 211 HB3 -0.08 0.06 0.11 -0.04 1.99 2.04 1s0iA1 GLU 211 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1s0iA1 GLU 211 HG3 -0.01 -0.06 -0.17 -0.04 2.34 2.07 1s0iA1 ASP 212 H -0.38 0.01 -0.13 -0.55 8.40 7.35 1s0iA1 ASP 212 HA -0.14 0.32 0.88 -0.75 4.63 4.93 1s0iA1 ASP 212 HB2 -0.11 0.08 0.16 -0.04 2.71 2.80 1s0iA1 ASP 212 HB3 -0.13 0.09 -0.12 -0.04 2.70 2.50 1s0iA1 GLU 213 H -0.24 0.22 -0.18 -0.55 8.60 7.85 1s0iA1 GLU 213 HA -0.22 0.08 0.25 -0.75 4.29 3.65 1s0iA1 GLU 213 HB2 -0.01 0.13 0.05 -0.04 2.09 2.21 1s0iA1 GLU 213 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1s0iA1 GLU 213 HG2 -0.07 -0.07 -0.45 -0.04 2.34 1.71 1s0iA1 GLU 213 HG3 -0.02 0.03 -0.10 -0.04 2.34 2.21 1s0iA1 GLY 214 H -0.51 -0.12 -0.35 -0.55 8.43 6.90 1s0iA1 GLY 214 HA2 -0.69 0.01 0.16 -0.51 4.01 2.98 1s0iA1 GLY 214 HA3 0.09 0.19 0.44 -0.51 4.01 4.23 1s0iA1 LYS 215 H -0.17 0.24 -0.29 -0.55 8.42 7.65 1s0iA1 LYS 215 HA 0.11 0.14 0.57 -0.75 4.32 4.39 1s0iA1 LYS 215 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.79 1s0iA1 LYS 215 HB3 0.03 -0.01 0.01 -0.04 1.79 1.79 1s0iA1 LYS 215 HG2 -0.01 0.18 0.00 -0.04 1.46 1.60 1s0iA1 LYS 215 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1s0iA1 LYS 215 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 1s0iA1 LYS 215 HD3 0.11 0.05 -0.12 -0.04 1.68 1.67 1s0iA1 LYS 215 HE2 0.09 0.11 -0.13 -0.04 2.99 3.02 1s0iA1 LYS 215 HE3 0.06 -0.04 -0.04 -0.04 2.99 2.93 1s0iA1 THR 216 H -0.41 -0.03 -0.01 -0.55 8.28 7.28 1s0iA1 THR 216 HA -0.67 0.30 0.82 -0.75 4.39 4.08 1s0iA1 THR 216 HB -0.23 0.07 0.08 -0.04 4.32 4.20 1s0iA1 THR 216 HG23 0.07 0.01 -0.19 -0.04 1.22 1.07 1s0iA1 TRP 217 H -1.40 0.29 0.16 -0.55 7.97 6.47 1s0iA1 TRP 217 HA -0.67 0.23 0.94 -0.75 4.62 4.36 1s0iA1 TRP 217 HB2 -0.65 0.00 -0.06 -0.04 3.23 2.48 1s0iA1 TRP 217 HB3 -1.50 0.05 -0.12 -0.04 3.23 1.61 1s0iA1 TRP 217 HD1 -0.53 0.02 -0.41 -0.04 7.22 6.26 1s0iA1 TRP 217 HE1 -0.02 0.38 -0.17 -0.04 10.20 10.35 1s0iA1 TRP 217 HE3 -1.12 0.04 -0.48 -0.04 7.59 5.98 1s0iA1 TRP 217 HZ2 0.03 0.03 -0.12 -0.04 7.44 7.34 1s0iA1 TRP 217 HZ3 -0.07 0.09 -0.21 -0.04 7.13 6.90 1s0iA1 TRP 217 HH2 -0.10 -0.02 -0.17 -0.04 7.19 6.85 1s0iA1 LYS 218 H -0.60 0.60 0.39 -0.55 8.42 8.26 1s0iA1 LYS 218 HA -0.00 0.21 0.94 -0.75 4.32 4.71 1s0iA1 LYS 218 HB2 -1.23 -0.05 0.00 -0.04 1.87 0.55 1s0iA1 LYS 218 HB3 -0.24 0.09 -0.03 -0.04 1.79 1.57 1s0iA1 LYS 218 HG2 -0.10 0.07 -0.05 -0.04 1.46 1.34 1s0iA1 LYS 218 HG3 -0.32 -0.10 -0.44 -0.04 1.46 0.56 1s0iA1 LYS 218 HD2 -0.38 -0.09 -0.11 -0.04 1.69 1.07 1s0iA1 LYS 218 HD3 -0.12 0.04 -0.08 -0.04 1.68 1.48 1s0iA1 LYS 218 HE2 -0.13 -0.05 -0.10 -0.04 2.99 2.67 1s0iA1 LYS 218 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1s0iA1 PHE 219 H 0.36 0.19 0.20 -0.55 8.34 8.53 1s0iA1 PHE 219 HA 0.33 0.27 1.16 -0.75 4.62 5.64 1s0iA1 PHE 219 HB2 0.19 -0.06 0.14 -0.04 3.15 3.38 1s0iA1 PHE 219 HB3 0.22 0.21 -0.00 -0.04 3.06 3.44 1s0iA1 PHE 219 HD2 0.25 0.04 -0.03 -0.04 7.28 7.49 1s0iA1 PHE 219 HE2 -0.02 0.04 -0.18 -0.04 7.38 7.18 1s0iA1 PHE 219 HZ -1.83 -0.05 -0.19 -0.04 7.32 5.21 1s0iA1 GLY 220 H 0.50 0.53 0.29 -0.55 8.43 9.20 1s0iA1 GLY 220 HA2 0.36 -0.01 0.53 -0.51 4.01 4.38 1s0iA1 GLY 220 HA3 0.37 -0.02 0.28 -0.51 4.01 4.13 1s0iA1 LYS 221 H 0.21 -0.01 0.10 -0.55 8.42 8.17 1s0iA1 LYS 221 HA 0.14 0.09 0.27 -0.75 4.32 4.07 1s0iA1 LYS 221 HB2 0.12 -0.06 0.23 -0.04 1.87 2.13 1s0iA1 LYS 221 HB3 0.07 -0.01 0.08 -0.04 1.79 1.90 1s0iA1 LYS 221 HG2 0.09 0.01 0.08 -0.04 1.46 1.60 1s0iA1 LYS 221 HG3 0.13 0.00 0.11 -0.04 1.46 1.66 1s0iA1 LYS 221 HD2 0.07 0.01 0.06 -0.04 1.69 1.79 1s0iA1 LYS 221 HD3 0.06 -0.02 0.04 -0.04 1.68 1.73 1s0iA1 LYS 221 HE2 0.09 0.01 0.04 -0.04 2.99 3.09 1s0iA1 LYS 221 HE3 0.10 -0.03 0.07 -0.04 2.99 3.08 1s0iA1 GLY 222 H 0.27 0.32 -0.03 -0.55 8.43 8.45 1s0iA1 GLY 222 HA2 -0.06 0.07 0.56 -0.51 4.01 4.06 1s0iA1 GLY 222 HA3 0.14 -0.10 0.14 -0.51 4.01 3.67 1s0iA1 ARG 223 H -0.69 0.20 0.19 -0.55 8.46 7.60 1s0iA1 ARG 223 HA -1.48 0.16 0.68 -0.75 4.34 2.94 1s0iA1 ARG 223 HB2 -0.35 0.03 0.11 -0.04 1.90 1.64 1s0iA1 ARG 223 HB3 -0.31 0.09 -0.26 -0.04 1.80 1.28 1s0iA1 ARG 223 HG2 -0.42 -0.09 -0.10 -0.04 1.67 1.01 1s0iA1 ARG 223 HG3 -0.57 0.06 -0.23 -0.04 1.67 0.89 1s0iA1 ARG 223 HD2 -0.87 0.08 -0.12 -0.04 3.22 2.27 1s0iA1 ARG 223 HD3 -0.83 -0.04 -0.14 -0.04 3.22 2.17 1s0iA1 SER 224 H -1.15 0.44 0.22 -0.55 8.46 7.41 1s0iA1 SER 224 HA -0.99 0.04 0.69 -0.75 4.49 3.48 1s0iA1 SER 224 HB2 -0.15 -0.05 0.12 -0.04 3.95 3.82 1s0iA1 SER 224 HB3 -0.39 -0.02 0.08 -0.04 3.93 3.55 1s0iA1 ALA 225 H -0.00 0.05 0.10 -0.55 8.40 8.00 1s0iA1 ALA 225 HA -0.24 0.06 0.55 -0.75 4.34 3.96 1s0iA1 ALA 225 HB3 0.09 0.02 0.08 -0.04 1.41 1.55 1s0iA1 PHE 226 H -0.21 0.07 0.16 -0.55 8.34 7.81 1s0iA1 PHE 226 HA 0.09 0.24 0.75 -0.75 4.62 4.95 1s0iA1 PHE 226 HB2 0.00 -0.03 0.12 -0.04 3.15 3.20 1s0iA1 PHE 226 HB3 0.03 -0.02 0.07 -0.04 3.06 3.10 1s0iA1 PHE 226 HD2 0.03 0.05 -0.08 -0.04 7.28 7.24 1s0iA1 PHE 226 HE2 -0.36 -0.00 -0.11 -0.04 7.38 6.87 1s0iA1 PHE 226 HZ -0.28 0.05 -0.09 -0.04 7.32 6.96 1s0iA1 GLY 227 H 0.26 0.69 0.32 -0.55 8.43 9.15 1s0iA1 GLY 227 HA2 0.13 -0.07 0.34 -0.51 4.01 3.90 1s0iA1 GLY 227 HA3 0.14 0.19 0.73 -0.51 4.01 4.55 1s0iA1 CYS 228 H 0.15 0.29 -0.19 -0.55 8.50 8.20 1s0iA1 CYS 228 HA 0.14 0.32 0.74 -0.75 4.58 5.02 1s0iA1 CYS 228 HB2 0.13 -0.09 0.10 -0.04 2.97 3.06 1s0iA1 CYS 228 HB3 0.20 0.01 -0.09 -0.04 2.97 3.05 1s0iA1 SER 229 H 0.14 0.76 0.26 -0.55 8.46 9.07 1s0iA1 SER 229 HA 0.17 0.14 0.69 -0.75 4.49 4.73 1s0iA1 SER 229 HB2 0.23 -0.10 0.04 -0.04 3.95 4.08 1s0iA1 SER 229 HB3 0.15 -0.01 -0.20 -0.04 3.93 3.83 1s0iA1 GLU 230 H 0.18 0.06 0.06 -0.55 8.60 8.35 1s0iA1 GLU 230 HA 0.11 0.06 0.40 -0.75 4.29 4.10 1s0iA1 GLU 230 HB2 0.07 -0.08 -0.11 -0.04 2.09 1.92 1s0iA1 GLU 230 HB3 0.01 0.11 0.23 -0.04 1.99 2.31 1s0iA1 GLU 230 HG2 0.07 0.15 0.01 -0.04 2.34 2.52 1s0iA1 GLU 230 HG3 0.15 -0.13 0.01 -0.04 2.34 2.33 1s0iA1 PRO 231 HA 0.17 0.23 0.54 -0.51 4.44 4.87 1s0iA1 PRO 231 HB2 0.25 -0.05 -0.20 -0.04 2.28 2.25 1s0iA1 PRO 231 HB3 0.27 -0.03 -0.16 -0.04 2.02 2.07 1s0iA1 PRO 231 HG2 0.20 0.01 -0.37 -0.04 2.03 1.83 1s0iA1 PRO 231 HG3 0.23 0.16 -0.30 -0.04 2.03 2.08 1s0iA1 PRO 231 HD2 0.15 -0.00 -0.11 -0.04 3.68 3.67 1s0iA1 PRO 231 HD3 0.17 0.04 -0.48 -0.04 3.65 3.34 1s0iA1 VAL 232 H 0.16 0.61 0.42 -0.55 8.24 8.88 1s0iA1 VAL 232 HA 0.18 0.13 0.87 -0.75 4.13 4.55 1s0iA1 VAL 232 HB 0.12 0.11 0.10 -0.04 2.12 2.41 1s0iA1 VAL 232 HG13 0.15 0.03 0.14 -0.04 0.97 1.25 1s0iA1 VAL 232 HG23 0.22 0.03 0.23 -0.04 0.95 1.38 1s0iA1 ALA 233 H 0.19 0.27 0.31 -0.55 8.40 8.62 1s0iA1 ALA 233 HA 0.29 0.36 1.34 -0.75 4.34 5.58 1s0iA1 ALA 233 HB3 0.11 -0.04 -0.07 -0.04 1.41 1.36 1s0iA1 LEU 234 H 0.09 0.49 0.39 -0.55 8.37 8.80 1s0iA1 LEU 234 HA 0.01 0.14 0.70 -0.75 4.35 4.45 1s0iA1 LEU 234 HB2 -0.07 -0.06 0.14 -0.04 1.64 1.60 1s0iA1 LEU 234 HB3 -0.20 0.20 -0.06 -0.04 1.64 1.54 1s0iA1 LEU 234 HG -0.54 0.05 -0.06 -0.04 1.64 1.06 1s0iA1 LEU 234 HD13 -0.02 -0.02 -0.41 -0.04 0.93 0.45 1s0iA1 LEU 234 HD23 -1.04 0.00 -0.38 -0.04 0.89 -0.56 1s0iA1 GLU 235 H 0.04 0.21 0.21 -0.55 8.60 8.51 1s0iA1 GLU 235 HA 0.07 0.34 1.14 -0.75 4.29 5.08 1s0iA1 GLU 235 HB2 0.01 -0.02 -0.01 -0.04 2.09 2.03 1s0iA1 GLU 235 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 1s0iA1 GLU 235 HG2 -0.00 -0.09 -0.21 -0.04 2.34 1.99 1s0iA1 GLU 235 HG3 0.01 0.17 -0.19 -0.04 2.34 2.29 1s0iA1 TRP 236 H 0.18 0.82 0.24 -0.55 7.97 8.66 1s0iA1 TRP 236 HA -0.02 0.11 0.79 -0.75 4.62 4.75 1s0iA1 TRP 236 HB2 -0.02 0.02 -0.25 -0.04 3.23 2.93 1s0iA1 TRP 236 HB3 -0.00 0.01 -0.00 -0.04 3.23 3.19 1s0iA1 TRP 236 HD1 0.00 -0.01 -0.21 -0.04 7.22 6.96 1s0iA1 TRP 236 HE1 0.00 0.05 -0.09 -0.04 10.20 10.13 1s0iA1 TRP 236 HE3 -0.01 0.03 -0.09 -0.04 7.59 7.48 1s0iA1 TRP 236 HZ2 0.04 0.18 -0.10 -0.04 7.44 7.51 1s0iA1 TRP 236 HZ3 0.04 -0.01 -0.36 -0.04 7.13 6.76 1s0iA1 TRP 236 HH2 0.08 0.27 -0.08 -0.04 7.19 7.42 1s0iA1 GLU 237 H -0.44 0.19 0.10 -0.55 8.60 7.91 1s0iA1 GLU 237 HA -0.22 0.04 0.36 -0.75 4.29 3.71 1s0iA1 GLU 237 HB2 -0.06 0.09 -0.14 -0.04 2.09 1.94 1s0iA1 GLU 237 HB3 -0.13 0.03 0.16 -0.04 1.99 2.01 1s0iA1 GLU 237 HG2 -0.49 0.02 0.07 -0.04 2.34 1.90 1s0iA1 GLU 237 HG3 -1.39 -0.08 -0.05 -0.04 2.34 0.78 1s0iA1 GLY 238 H -0.06 0.02 -0.28 -0.55 8.43 7.56 1s0iA1 GLY 238 HA2 -0.04 -0.05 0.26 -0.51 4.01 3.67 1s0iA1 GLY 238 HA3 -0.03 0.14 0.39 -0.51 4.01 4.01 1s0iA1 LYS 239 H 0.05 0.51 -0.35 -0.55 8.42 8.08 1s0iA1 LYS 239 HA -0.01 0.20 1.05 -0.75 4.32 4.80 1s0iA1 LYS 239 HB2 0.09 0.08 -0.06 -0.04 1.87 1.94 1s0iA1 LYS 239 HB3 0.02 -0.07 -0.09 -0.04 1.79 1.61 1s0iA1 LYS 239 HG2 0.01 -0.07 -0.18 -0.04 1.46 1.18 1s0iA1 LYS 239 HG3 0.03 0.14 -0.24 -0.04 1.46 1.34 1s0iA1 LYS 239 HD2 0.04 -0.09 -0.12 -0.04 1.69 1.47 1s0iA1 LYS 239 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1s0iA1 LYS 239 HE2 0.11 0.14 -0.04 -0.04 2.99 3.16 1s0iA1 LYS 239 HE3 0.13 -0.02 -0.09 -0.04 2.99 2.97 1s0iA1 LEU 240 H -0.06 0.63 0.36 -0.55 8.37 8.75 1s0iA1 LEU 240 HA 0.01 0.25 0.92 -0.75 4.35 4.78 1s0iA1 LEU 240 HB2 -0.16 -0.10 0.16 -0.04 1.64 1.49 1s0iA1 LEU 240 HB3 -0.08 0.08 -0.09 -0.04 1.64 1.50 1s0iA1 LEU 240 HG -0.08 -0.03 0.01 -0.04 1.64 1.49 1s0iA1 LEU 240 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.62 1s0iA1 LEU 240 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1s0iA1 ILE 241 H 0.07 0.75 0.34 -0.55 8.25 8.86 1s0iA1 ILE 241 HA 0.06 0.25 0.97 -0.75 4.18 4.72 1s0iA1 ILE 241 HB 0.15 -0.05 0.10 -0.04 1.89 2.06 1s0iA1 ILE 241 HG12 0.08 0.03 -0.13 -0.04 1.49 1.42 1s0iA1 ILE 241 HG13 0.14 -0.02 -0.23 -0.04 1.21 1.07 1s0iA1 ILE 241 HG23 0.23 0.00 -0.15 -0.04 0.93 0.97 1s0iA1 ILE 241 HD13 -0.12 -0.00 -0.12 -0.04 0.88 0.60 1s0iA1 ILE 242 H 0.08 0.74 0.25 -0.55 8.25 8.76 1s0iA1 ILE 242 HA 0.17 0.25 0.87 -0.75 4.18 4.72 1s0iA1 ILE 242 HB 0.01 -0.10 0.02 -0.04 1.89 1.78 1s0iA1 ILE 242 HG12 -0.15 0.03 -0.26 -0.04 1.49 1.06 1s0iA1 ILE 242 HG13 -0.11 -0.10 -0.63 -0.04 1.21 0.32 1s0iA1 ILE 242 HG23 0.24 0.02 -0.28 -0.04 0.93 0.86 1s0iA1 ILE 242 HD13 -1.04 -0.02 -0.30 -0.04 0.88 -0.52 1s0iA1 ASN 243 H 0.17 0.90 0.39 -0.55 8.53 9.45 1s0iA1 ASN 243 HA -0.02 0.05 0.76 -0.75 4.76 4.79 1s0iA1 ASN 243 HB2 -0.61 -0.08 -0.02 -0.04 2.88 2.12 1s0iA1 ASN 243 HB3 -0.23 0.09 0.22 -0.04 2.79 2.83 1s0iA1 ASN 243 HD21 -1.39 0.01 -0.11 -0.04 7.03 5.50 1s0iA1 ASN 243 HD22 -2.14 -0.05 -0.10 -0.04 7.74 5.41 1s0iA1 THR 244 H 0.09 0.60 0.32 -0.55 8.28 8.73 1s0iA1 THR 244 HA 0.15 0.27 1.04 -0.75 4.39 5.09 1s0iA1 THR 244 HB 0.19 0.12 -0.05 -0.04 4.32 4.54 1s0iA1 THR 244 HG23 0.37 -0.02 -0.25 -0.04 1.22 1.28 1s0iA1 ARG 245 H 0.12 0.54 0.14 -0.55 8.46 8.70 1s0iA1 ARG 245 HA 0.11 0.08 0.74 -0.75 4.34 4.51 1s0iA1 ARG 245 HB2 0.08 0.27 0.05 -0.04 1.90 2.25 1s0iA1 ARG 245 HB3 0.10 -0.01 -0.16 -0.04 1.80 1.70 1s0iA1 ARG 245 HG2 0.08 -0.10 -0.38 -0.04 1.67 1.23 1s0iA1 ARG 245 HG3 0.08 -0.10 -0.08 -0.04 1.67 1.53 1s0iA1 ARG 245 HD2 0.06 0.05 -0.44 -0.04 3.22 2.84 1s0iA1 ARG 245 HD3 0.11 -0.04 -0.27 -0.04 3.22 2.98 1s0iA1 VAL 246 H 0.06 0.27 0.02 -0.55 8.24 8.05 1s0iA1 VAL 246 HA 0.08 0.30 0.86 -0.75 4.13 4.62 1s0iA1 VAL 246 HB 0.04 0.11 -0.14 -0.04 2.12 2.09 1s0iA1 VAL 246 HG13 0.08 0.06 -0.17 -0.04 0.97 0.90 1s0iA1 VAL 246 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.75 1s0iA1 ASP 247 H 0.05 0.16 0.02 -0.55 8.40 8.08 1s0iA1 ASP 247 HA -0.21 -0.11 0.43 -0.75 4.63 3.98 1s0iA1 ASP 247 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 1s0iA1 ASP 247 HB3 -0.57 0.03 -0.03 -0.04 2.70 2.09 1s0iA1 TYR 248 H -0.41 0.46 0.10 -0.55 8.29 7.89 1s0iA1 TYR 248 HA -0.04 -0.09 0.04 -0.75 4.56 3.72 1s0iA1 TYR 248 HB2 -0.01 0.16 -0.07 -0.04 3.06 3.10 1s0iA1 TYR 248 HB3 -0.02 -0.00 0.05 -0.04 2.98 2.96 1s0iA1 TYR 248 HD2 -0.04 0.21 -0.40 -0.04 7.15 6.88 1s0iA1 TYR 248 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.65 1s0iA1 ARG 249 H 0.01 0.44 -0.23 -0.55 8.46 8.13 1s0iA1 ARG 249 HA 0.03 0.22 0.74 -0.75 4.34 4.57 1s0iA1 ARG 249 HB2 0.04 -0.01 -0.18 -0.04 1.90 1.70 1s0iA1 ARG 249 HB3 0.02 -0.09 0.10 -0.04 1.80 1.79 1s0iA1 ARG 249 HG2 0.10 0.06 -0.58 -0.04 1.67 1.21 1s0iA1 ARG 249 HG3 0.07 -0.09 -0.13 -0.04 1.67 1.48 1s0iA1 ARG 249 HD2 0.04 -0.09 0.05 -0.04 3.22 3.18 1s0iA1 ARG 249 HD3 0.05 0.30 0.15 -0.04 3.22 3.68 1s0iA1 ARG 250 H -0.02 0.09 0.15 -0.55 8.46 8.12 1s0iA1 ARG 250 HA -0.05 0.10 0.70 -0.75 4.34 4.34 1s0iA1 ARG 250 HB2 -0.10 -0.09 0.06 -0.04 1.90 1.72 1s0iA1 ARG 250 HB3 -0.14 0.09 -0.02 -0.04 1.80 1.68 1s0iA1 ARG 250 HG2 -0.06 0.02 0.00 -0.04 1.67 1.59 1s0iA1 ARG 250 HG3 -0.04 -0.06 0.09 -0.04 1.67 1.61 1s0iA1 ARG 250 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1s0iA1 ARG 250 HD3 -0.11 -0.08 0.02 -0.04 3.22 3.01 1s0iA1 ARG 251 H -0.05 0.63 0.32 -0.55 8.46 8.80 1s0iA1 ARG 251 HA 0.01 0.02 0.51 -0.75 4.34 4.13 1s0iA1 ARG 251 HB2 0.01 -0.10 0.19 -0.04 1.90 1.96 1s0iA1 ARG 251 HB3 0.01 0.03 0.01 -0.04 1.80 1.80 1s0iA1 ARG 251 HG2 0.06 0.03 0.20 -0.04 1.67 1.92 1s0iA1 ARG 251 HG3 -0.03 0.04 0.09 -0.04 1.67 1.73 1s0iA1 ARG 251 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 1s0iA1 ARG 251 HD3 0.08 -0.09 -0.08 -0.04 3.22 3.09 1s0iA1 LEU 252 H 0.03 0.19 0.17 -0.55 8.37 8.21 1s0iA1 LEU 252 HA -0.15 0.03 0.82 -0.75 4.35 4.30 1s0iA1 LEU 252 HB2 0.11 -0.01 0.06 -0.04 1.64 1.77 1s0iA1 LEU 252 HB3 -0.26 -0.06 -0.02 -0.04 1.64 1.25 1s0iA1 LEU 252 HG 0.00 0.18 -0.06 -0.04 1.64 1.72 1s0iA1 LEU 252 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 1s0iA1 LEU 252 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1s0iA1 VAL 253 H -0.28 0.15 0.23 -0.55 8.24 7.80 1s0iA1 VAL 253 HA -0.01 0.38 1.06 -0.75 4.13 4.81 1s0iA1 VAL 253 HB -0.14 -0.14 -0.10 -0.04 2.12 1.70 1s0iA1 VAL 253 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1s0iA1 VAL 253 HG23 -0.10 0.02 -0.29 -0.04 0.95 0.54 1s0iA1 TYR 254 H 0.19 0.73 0.34 -0.55 8.29 9.00 1s0iA1 TYR 254 HA 0.06 0.12 0.98 -0.75 4.56 4.97 1s0iA1 TYR 254 HB2 0.08 0.00 -0.03 -0.04 3.06 3.07 1s0iA1 TYR 254 HB3 0.16 -0.00 -0.09 -0.04 2.98 3.00 1s0iA1 TYR 254 HD2 0.29 0.05 -0.32 -0.04 7.15 7.12 1s0iA1 TYR 254 HE2 0.14 0.06 -0.09 -0.04 6.85 6.91 1s0iA1 GLU 255 H 0.12 0.76 0.38 -0.55 8.60 9.32 1s0iA1 GLU 255 HA -0.02 0.40 1.03 -0.75 4.29 4.95 1s0iA1 GLU 255 HB2 0.03 0.00 0.09 -0.04 2.09 2.17 1s0iA1 GLU 255 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1s0iA1 GLU 255 HG2 0.04 0.07 -0.02 -0.04 2.34 2.38 1s0iA1 GLU 255 HG3 0.02 -0.10 -0.28 -0.04 2.34 1.93 1s0iA1 SER 256 H -0.11 0.61 0.29 -0.55 8.46 8.70 1s0iA1 SER 256 HA -0.09 0.22 0.74 -0.75 4.49 4.61 1s0iA1 SER 256 HB2 -0.63 0.16 -0.04 -0.04 3.95 3.39 1s0iA1 SER 256 HB3 -0.37 -0.02 0.08 -0.04 3.93 3.58 1s0iA1 SER 257 H -0.03 0.25 0.15 -0.55 8.46 8.28 1s0iA1 SER 257 HA -0.03 0.23 0.76 -0.75 4.49 4.69 1s0iA1 SER 257 HB2 -0.01 -0.01 0.04 -0.04 3.95 3.94 1s0iA1 SER 257 HB3 -0.01 0.08 0.15 -0.04 3.93 4.10 1s0iA1 ASP 258 H -0.06 -0.04 -0.19 -0.55 8.40 7.57 1s0iA1 ASP 258 HA -0.05 0.31 0.87 -0.75 4.63 5.01 1s0iA1 ASP 258 HB2 0.00 0.08 0.16 -0.04 2.71 2.91 1s0iA1 ASP 258 HB3 -0.00 0.13 -0.12 -0.04 2.70 2.67 1s0iA1 MET 259 H -0.12 0.24 -0.15 -0.55 8.47 7.89 1s0iA1 MET 259 HA -0.22 0.06 0.22 -0.75 4.52 3.82 1s0iA1 MET 259 HB2 -0.31 0.09 -0.32 -0.04 2.15 1.57 1s0iA1 MET 259 HB3 -0.85 0.04 0.16 -0.04 2.03 1.33 1s0iA1 MET 259 HG2 -0.29 -0.00 -0.09 -0.04 2.63 2.21 1s0iA1 MET 259 HG3 -0.72 0.03 -0.10 -0.04 2.56 1.74 1s0iA1 MET 259 HE3 -0.15 -0.01 -0.07 -0.04 2.10 1.83 1s0iA1 GLY 260 H -0.11 -0.04 -0.31 -0.55 8.43 7.42 1s0iA1 GLY 260 HA2 -0.12 0.06 0.11 -0.51 4.01 3.56 1s0iA1 GLY 260 HA3 0.24 0.17 0.45 -0.51 4.01 4.36 1s0iA1 ASN 261 H 0.08 0.41 -0.34 -0.55 8.53 8.14 1s0iA1 ASN 261 HA 0.20 -0.14 0.64 -0.75 4.76 4.70 1s0iA1 ASN 261 HB2 0.07 0.02 0.14 -0.04 2.88 3.07 1s0iA1 ASN 261 HB3 0.10 0.03 0.04 -0.04 2.79 2.91 1s0iA1 ASN 261 HD21 0.10 0.01 0.03 -0.04 7.03 7.13 1s0iA1 ASN 261 HD22 0.06 -0.02 0.05 -0.04 7.74 7.79 1s0iA1 THR 262 H 0.12 -0.01 -0.10 -0.55 8.28 7.75 1s0iA1 THR 262 HA 0.22 0.26 0.86 -0.75 4.39 4.97 1s0iA1 THR 262 HB 0.11 0.10 0.00 -0.04 4.32 4.49 1s0iA1 THR 262 HG23 0.08 0.01 -0.18 -0.04 1.22 1.09 1s0iA1 TRP 263 H 0.36 0.27 0.11 -0.55 7.97 8.17 1s0iA1 TRP 263 HA 0.06 0.24 0.96 -0.75 4.62 5.12 1s0iA1 TRP 263 HB2 -0.08 0.10 0.05 -0.04 3.23 3.26 1s0iA1 TRP 263 HB3 -0.09 -0.02 -0.16 -0.04 3.23 2.92 1s0iA1 TRP 263 HD1 0.01 -0.17 -0.78 -0.04 7.22 6.24 1s0iA1 TRP 263 HE1 0.06 0.20 -0.26 -0.04 10.20 10.16 1s0iA1 TRP 263 HE3 -0.88 -0.02 -0.25 -0.04 7.59 6.40 1s0iA1 TRP 263 HZ2 0.10 -0.16 -0.29 -0.04 7.44 7.05 1s0iA1 TRP 263 HZ3 -0.10 0.03 -0.20 -0.04 7.13 6.81 1s0iA1 TRP 263 HH2 0.07 0.03 -0.43 -0.04 7.19 6.81 1s0iA1 LEU 264 H 0.19 0.65 0.32 -0.55 8.37 8.99 1s0iA1 LEU 264 HA 0.19 0.19 0.98 -0.75 4.35 4.97 1s0iA1 LEU 264 HB2 0.09 -0.02 -0.04 -0.04 1.64 1.63 1s0iA1 LEU 264 HB3 0.08 -0.06 0.12 -0.04 1.64 1.74 1s0iA1 LEU 264 HG 0.04 0.18 -0.12 -0.04 1.64 1.69 1s0iA1 LEU 264 HD13 0.06 -0.01 0.09 -0.04 0.93 1.03 1s0iA1 LEU 264 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1s0iA1 GLU 265 H 0.15 0.18 0.16 -0.55 8.60 8.55 1s0iA1 GLU 265 HA -0.20 0.12 0.61 -0.75 4.29 4.07 1s0iA1 GLU 265 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1s0iA1 GLU 265 HB3 -0.06 -0.01 0.14 -0.04 1.99 2.03 1s0iA1 GLU 265 HG2 -0.22 -0.04 -0.15 -0.04 2.34 1.89 1s0iA1 GLU 265 HG3 -0.48 0.03 0.08 -0.04 2.34 1.93 1s0iA1 ALA 266 H -0.17 0.78 0.35 -0.55 8.40 8.82 1s0iA1 ALA 266 HA -0.06 0.12 0.47 -0.75 4.34 4.12 1s0iA1 ALA 266 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.32 1s0iA1 VAL 267 H -0.15 0.57 -0.05 -0.55 8.24 8.06 1s0iA1 VAL 267 HA -0.18 0.12 0.22 -0.75 4.13 3.53 1s0iA1 VAL 267 HB -1.44 0.09 0.03 -0.04 2.12 0.76 1s0iA1 VAL 267 HG13 -0.26 0.01 -0.05 -0.04 0.97 0.63 1s0iA1 VAL 267 HG23 -0.28 0.03 0.01 -0.04 0.95 0.68 1s0iA1 GLY 268 H -0.08 0.00 -0.27 -0.55 8.43 7.54 1s0iA1 GLY 268 HA2 0.09 0.20 0.48 -0.51 4.01 4.27 1s0iA1 GLY 268 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.77 1s0iA1 THR 269 H -0.05 0.18 -0.43 -0.55 8.28 7.43 1s0iA1 THR 269 HA -0.08 0.30 0.93 -0.75 4.39 4.79 1s0iA1 THR 269 HB -0.13 -0.00 -0.05 -0.04 4.32 4.10 1s0iA1 THR 269 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.93 1s0iA1 LEU 270 H -0.12 0.04 0.15 -0.55 8.37 7.89 1s0iA1 LEU 270 HA -0.38 0.31 0.78 -0.75 4.35 4.31 1s0iA1 LEU 270 HB2 -0.10 -0.05 -0.07 -0.04 1.64 1.38 1s0iA1 LEU 270 HB3 -0.18 0.00 -0.03 -0.04 1.64 1.40 1s0iA1 LEU 270 HG -0.12 -0.06 -0.17 -0.04 1.64 1.25 1s0iA1 LEU 270 HD13 0.12 -0.01 -0.12 -0.04 0.93 0.88 1s0iA1 LEU 270 HD23 -0.16 0.04 -0.26 -0.04 0.89 0.47 1s0iA1 SER 271 H -0.16 0.44 0.10 -0.55 8.46 8.29 1s0iA1 SER 271 HA -0.21 0.03 0.58 -0.75 4.49 4.13 1s0iA1 SER 271 HB2 -0.21 -0.02 0.13 -0.04 3.95 3.81 1s0iA1 SER 271 HB3 -0.18 0.05 -0.19 -0.04 3.93 3.57 1s0iA1 ARG 272 H -0.23 0.52 0.33 -0.55 8.46 8.53 1s0iA1 ARG 272 HA -0.27 0.11 0.21 -0.75 4.34 3.64 1s0iA1 ARG 272 HB2 -1.03 0.17 -0.13 -0.04 1.90 0.87 1s0iA1 ARG 272 HB3 -0.59 -0.00 0.07 -0.04 1.80 1.24 1s0iA1 ARG 272 HG2 -0.20 0.07 -0.15 -0.04 1.67 1.35 1s0iA1 ARG 272 HG3 -0.24 -0.19 -0.37 -0.04 1.67 0.84 1s0iA1 ARG 272 HD2 -0.10 0.05 -0.10 -0.04 3.22 3.02 1s0iA1 ARG 272 HD3 -0.10 0.02 -0.06 -0.04 3.22 3.03 1s0iA1 VAL 273 H -0.47 0.28 -0.55 -0.55 8.24 6.96 1s0iA1 VAL 273 HA -0.46 0.21 0.47 -0.75 4.13 3.60 1s0iA1 VAL 273 HB -1.41 0.02 0.04 -0.04 2.12 0.73 1s0iA1 VAL 273 HG13 -1.51 -0.05 -0.40 -0.04 0.97 -1.03 1s0iA1 VAL 273 HG23 -0.49 0.04 -0.11 -0.04 0.95 0.34 1s0iA1 TRP 274 H -0.31 0.08 -0.06 -0.55 7.97 7.14 1s0iA1 TRP 274 HA -0.35 0.14 0.75 -0.75 4.62 4.41 1s0iA1 TRP 274 HB2 -0.42 -0.05 0.05 -0.04 3.23 2.77 1s0iA1 TRP 274 HB3 -0.30 0.10 -0.13 -0.04 3.23 2.86 1s0iA1 TRP 274 HD1 -0.92 0.06 -0.15 -0.04 7.22 6.17 1s0iA1 TRP 274 HE1 -2.71 -0.02 -0.20 -0.04 10.20 7.23 1s0iA1 TRP 274 HE3 -0.82 0.01 -0.06 -0.04 7.59 6.68 1s0iA1 TRP 274 HZ2 -0.20 -0.04 -0.19 -0.04 7.44 6.96 1s0iA1 TRP 274 HZ3 -0.73 -0.05 -0.11 -0.04 7.13 6.19 1s0iA1 TRP 274 HH2 -0.28 -0.06 -0.16 -0.04 7.19 6.66 1s0iA1 GLY 275 H -0.01 0.23 0.17 -0.55 8.43 8.28 1s0iA1 GLY 275 HA2 -0.06 0.08 0.90 -0.51 4.01 4.42 1s0iA1 GLY 275 HA3 -0.03 0.17 0.36 -0.51 4.01 4.00 1s0iA1 PRO 276 HA 0.00 0.14 0.32 -0.51 4.44 4.40 1s0iA1 PRO 276 HB2 0.01 0.18 -0.16 -0.04 2.28 2.28 1s0iA1 PRO 276 HB3 0.04 -0.08 0.04 -0.04 2.02 1.98 1s0iA1 PRO 276 HG2 -0.02 -0.25 -0.14 -0.04 2.03 1.58 1s0iA1 PRO 276 HG3 -0.03 0.19 0.02 -0.04 2.03 2.17 1s0iA1 PRO 276 HD2 -0.02 0.00 0.09 -0.04 3.68 3.71 1s0iA1 PRO 276 HD3 -0.04 0.25 0.25 -0.04 3.65 4.07 1s0iA1 SER 277 H 0.03 0.20 -0.25 -0.55 8.46 7.89 1s0iA1 SER 277 HA 0.13 0.54 0.49 -0.75 4.49 4.89 1s0iA1 SER 277 HB2 0.06 0.14 0.15 -0.04 3.95 4.26 1s0iA1 SER 277 HB3 0.02 0.16 -0.20 -0.04 3.93 3.87 1s0iA1 PRO 278 HA 0.04 0.06 0.43 -0.51 4.44 4.47 1s0iA1 PRO 278 HB2 -0.05 -0.01 0.06 -0.04 2.28 2.23 1s0iA1 PRO 278 HB3 -0.11 0.02 0.08 -0.04 2.02 1.97 1s0iA1 PRO 278 HG2 -0.14 0.03 0.08 -0.04 2.03 1.96 1s0iA1 PRO 278 HG3 -0.07 0.02 0.03 -0.04 2.03 1.97 1s0iA1 PRO 278 HD2 0.09 0.12 0.18 -0.04 3.68 4.02 1s0iA1 PRO 278 HD3 0.26 0.40 -0.03 -0.04 3.65 4.23 1s0iA1 LYS 279 H 0.01 0.05 -0.28 -0.55 8.42 7.64 1s0iA1 LYS 279 HA -0.00 0.29 0.83 -0.75 4.32 4.68 1s0iA1 LYS 279 HB2 0.00 -0.05 -0.03 -0.04 1.87 1.75 1s0iA1 LYS 279 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 1s0iA1 LYS 279 HG2 -0.02 -0.05 -0.11 -0.04 1.46 1.23 1s0iA1 LYS 279 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.36 1s0iA1 LYS 279 HD2 -0.02 0.13 -0.49 -0.04 1.69 1.27 1s0iA1 LYS 279 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 1s0iA1 LYS 279 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 1s0iA1 LYS 279 HE3 -0.02 0.09 -0.02 -0.04 2.99 3.00 1s0iA1 SER 280 H 0.02 0.36 -0.44 -0.55 8.46 7.85 1s0iA1 SER 280 HA 0.00 -0.08 0.20 -0.75 4.49 3.86 1s0iA1 SER 280 HB2 -0.01 0.13 -0.27 -0.04 3.95 3.76 1s0iA1 SER 280 HB3 -0.01 -0.07 0.01 -0.04 3.93 3.82 1s0iA1 ASN 281 H 0.02 -0.06 -0.32 -0.55 8.53 7.62 1s0iA1 ASN 281 HA 0.09 0.39 0.85 -0.75 4.76 5.33 1s0iA1 ASN 281 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 1s0iA1 ASN 281 HB3 0.03 0.20 -0.23 -0.04 2.79 2.75 1s0iA1 ASN 281 HD21 0.01 -0.05 -0.06 -0.04 7.03 6.90 1s0iA1 ASN 281 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1s0iA1 GLN 282 H -0.03 0.17 -0.10 -0.55 8.47 7.96 1s0iA1 GLN 282 HA -0.02 0.18 0.90 -0.75 4.36 4.67 1s0iA1 GLN 282 HB2 -0.09 0.14 -0.08 -0.04 2.15 2.09 1s0iA1 GLN 282 HB3 -0.19 0.06 0.17 -0.04 2.02 2.02 1s0iA1 GLN 282 HG2 0.00 -0.19 -0.31 -0.04 2.40 1.86 1s0iA1 GLN 282 HG3 -0.01 0.07 0.00 -0.04 2.39 2.42 1s0iA1 GLN 282 HE21 0.02 0.00 0.00 -0.04 6.97 6.95 1s0iA1 GLN 282 HE22 0.02 -0.05 -0.15 -0.04 7.69 7.47 1s0iA1 PRO 283 HA -0.79 -0.12 0.52 -0.51 4.44 3.54 1s0iA1 PRO 283 HB2 -0.98 0.17 -0.09 -0.04 2.28 1.34 1s0iA1 PRO 283 HB3 -0.82 -0.02 0.03 -0.04 2.02 1.16 1s0iA1 PRO 283 HG2 -2.77 -0.09 -0.12 -0.04 2.03 -0.99 1s0iA1 PRO 283 HG3 -1.29 0.03 0.03 -0.04 2.03 0.76 1s0iA1 PRO 283 HD2 -0.60 0.26 0.22 -0.04 3.68 3.51 1s0iA1 PRO 283 HD3 -0.45 0.09 0.23 -0.04 3.65 3.48 1s0iA1 GLY 284 H -0.17 -0.06 0.09 -0.55 8.43 7.74 1s0iA1 GLY 284 HA2 0.07 0.25 0.59 -0.51 4.01 4.41 1s0iA1 GLY 284 HA3 0.04 -0.05 0.27 -0.51 4.01 3.77 1s0iA1 SER 285 H 0.13 0.27 0.16 -0.55 8.46 8.47 1s0iA1 SER 285 HA 0.05 0.02 0.76 -0.75 4.49 4.56 1s0iA1 SER 285 HB2 -0.24 0.04 -0.30 -0.04 3.95 3.41 1s0iA1 SER 285 HB3 -0.90 0.06 -0.04 -0.04 3.93 3.00 1s0iA1 GLN 286 H -0.84 0.01 0.14 -0.55 8.47 7.23 1s0iA1 GLN 286 HA -0.27 0.21 0.72 -0.75 4.36 4.26 1s0iA1 GLN 286 HB2 -1.08 -0.02 0.15 -0.04 2.15 1.16 1s0iA1 GLN 286 HB3 -1.97 -0.14 0.15 -0.04 2.02 0.02 1s0iA1 GLN 286 HG2 -0.22 0.17 0.07 -0.04 2.40 2.38 1s0iA1 GLN 286 HG3 -0.26 -0.07 -0.00 -0.04 2.39 2.01 1s0iA1 GLN 286 HE21 -0.04 0.36 -0.02 -0.04 6.97 7.24 1s0iA1 GLN 286 HE22 -0.04 0.07 -0.12 -0.04 7.69 7.56 1s0iA1 SER 287 H -0.13 0.31 0.21 -0.55 8.46 8.30 1s0iA1 SER 287 HA -0.30 0.17 0.93 -0.75 4.49 4.54 1s0iA1 SER 287 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 1s0iA1 SER 287 HB3 -0.48 0.03 -0.00 -0.04 3.93 3.43 1s0iA1 SER 288 H -0.17 0.08 0.17 -0.55 8.46 7.99 1s0iA1 SER 288 HA 0.05 0.13 0.89 -0.75 4.49 4.81 1s0iA1 SER 288 HB2 0.01 0.12 -0.02 -0.04 3.95 4.02 1s0iA1 SER 288 HB3 -0.02 -0.06 0.10 -0.04 3.93 3.91 1s0iA1 PHE 289 H 0.20 0.27 0.18 -0.55 8.34 8.44 1s0iA1 PHE 289 HA 0.13 0.31 0.90 -0.75 4.62 5.21 1s0iA1 PHE 289 HB2 0.18 0.06 -0.24 -0.04 3.15 3.12 1s0iA1 PHE 289 HB3 0.11 -0.01 0.06 -0.04 3.06 3.18 1s0iA1 PHE 289 HD2 0.14 0.09 -0.11 -0.04 7.28 7.36 1s0iA1 PHE 289 HE2 0.04 -0.02 -0.17 -0.04 7.38 7.18 1s0iA1 PHE 289 HZ -0.02 -0.06 -0.15 -0.04 7.32 7.05 1s0iA1 THR 290 H 0.06 0.50 0.34 -0.55 8.28 8.64 1s0iA1 THR 290 HA -0.04 0.23 1.04 -0.75 4.39 4.87 1s0iA1 THR 290 HB 0.07 0.03 0.08 -0.04 4.32 4.47 1s0iA1 THR 290 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26 1s0iA1 ALA 291 H 0.02 0.20 0.28 -0.55 8.40 8.35 1s0iA1 ALA 291 HA 0.12 0.35 1.14 -0.75 4.34 5.20 1s0iA1 ALA 291 HB3 0.15 -0.02 0.16 -0.04 1.41 1.67 1s0iA1 VAL 292 H 0.14 0.65 0.38 -0.55 8.24 8.86 1s0iA1 VAL 292 HA 0.14 0.16 0.88 -0.75 4.13 4.55 1s0iA1 VAL 292 HB 0.20 -0.03 0.02 -0.04 2.12 2.27 1s0iA1 VAL 292 HG13 0.16 -0.01 -0.20 -0.04 0.97 0.88 1s0iA1 VAL 292 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 1s0iA1 THR 293 H 0.19 0.19 0.13 -0.55 8.28 8.24 1s0iA1 THR 293 HA 0.09 0.38 0.91 -0.75 4.39 5.01 1s0iA1 THR 293 HB 0.10 -0.03 0.09 -0.04 4.32 4.44 1s0iA1 THR 293 HG23 0.05 -0.03 -0.41 -0.04 1.22 0.79 1s0iA1 ILE 294 H 0.05 0.74 0.13 -0.55 8.25 8.62 1s0iA1 ILE 294 HA 0.12 0.09 0.87 -0.75 4.18 4.50 1s0iA1 ILE 294 HB -0.06 0.08 0.05 -0.04 1.89 1.91 1s0iA1 ILE 294 HG12 -0.80 0.01 -0.19 -0.04 1.49 0.47 1s0iA1 ILE 294 HG13 -0.26 -0.09 -0.47 -0.04 1.21 0.34 1s0iA1 ILE 294 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.67 1s0iA1 ILE 294 HD13 -0.32 0.01 -0.15 -0.04 0.88 0.38 1s0iA1 GLU 295 H 0.09 0.17 0.10 -0.55 8.60 8.41 1s0iA1 GLU 295 HA 0.04 0.03 0.29 -0.75 4.29 3.90 1s0iA1 GLU 295 HB2 0.01 0.11 -0.04 -0.04 2.09 2.12 1s0iA1 GLU 295 HB3 0.01 0.04 0.17 -0.04 1.99 2.17 1s0iA1 GLU 295 HG2 0.03 0.00 0.06 -0.04 2.34 2.39 1s0iA1 GLU 295 HG3 0.02 -0.06 -0.09 -0.04 2.34 2.17 1s0iA1 GLY 296 H 0.05 0.03 -0.41 -0.55 8.43 7.56 1s0iA1 GLY 296 HA2 0.03 -0.03 0.21 -0.51 4.01 3.71 1s0iA1 GLY 296 HA3 0.03 0.16 0.48 -0.51 4.01 4.17 1s0iA1 MET 297 H 0.05 0.51 -0.44 -0.55 8.47 8.05 1s0iA1 MET 297 HA 0.07 0.18 1.01 -0.75 4.52 5.02 1s0iA1 MET 297 HB2 0.09 0.05 -0.03 -0.04 2.15 2.22 1s0iA1 MET 297 HB3 0.10 -0.01 0.04 -0.04 2.03 2.11 1s0iA1 MET 297 HG2 0.20 0.18 -0.13 -0.04 2.63 2.84 1s0iA1 MET 297 HG3 0.15 -0.01 0.05 -0.04 2.56 2.71 1s0iA1 MET 297 HE3 0.22 0.01 0.01 -0.04 2.10 2.29 1s0iA1 ARG 298 H 0.05 0.16 0.17 -0.55 8.46 8.28 1s0iA1 ARG 298 HA 0.10 0.18 0.75 -0.75 4.34 4.62 1s0iA1 ARG 298 HB2 -0.10 -0.03 0.13 -0.04 1.90 1.86 1s0iA1 ARG 298 HB3 -0.22 -0.01 0.14 -0.04 1.80 1.67 1s0iA1 ARG 298 HG2 -0.42 -0.09 0.01 -0.04 1.67 1.13 1s0iA1 ARG 298 HG3 0.12 0.09 -0.04 -0.04 1.67 1.80 1s0iA1 ARG 298 HD2 0.05 0.09 -0.18 -0.04 3.22 3.14 1s0iA1 ARG 298 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1s0iA1 VAL 299 H 0.24 0.65 0.48 -0.55 8.24 9.07 1s0iA1 VAL 299 HA 0.52 0.15 0.88 -0.75 4.13 4.92 1s0iA1 VAL 299 HB 0.26 0.05 0.11 -0.04 2.12 2.50 1s0iA1 VAL 299 HG13 0.28 -0.01 -0.33 -0.04 0.97 0.86 1s0iA1 VAL 299 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.82 1s0iA1 MET 300 H 0.14 0.72 0.45 -0.55 8.47 9.22 1s0iA1 MET 300 HA 0.07 0.35 1.30 -0.75 4.52 5.48 1s0iA1 MET 300 HB2 0.05 -0.08 0.11 -0.04 2.15 2.19 1s0iA1 MET 300 HB3 -0.08 0.06 0.02 -0.04 2.03 1.98 1s0iA1 MET 300 HG2 -0.16 0.03 -0.13 -0.04 2.63 2.33 1s0iA1 MET 300 HG3 -0.48 -0.06 -0.21 -0.04 2.56 1.77 1s0iA1 MET 300 HE3 -1.44 -0.03 -0.17 -0.04 2.10 0.43 1s0iA1 LEU 301 H 0.09 0.53 0.38 -0.55 8.37 8.82 1s0iA1 LEU 301 HA 0.23 0.36 1.09 -0.75 4.35 5.27 1s0iA1 LEU 301 HB2 0.11 -0.07 0.08 -0.04 1.64 1.71 1s0iA1 LEU 301 HB3 0.12 0.01 -0.01 -0.04 1.64 1.72 1s0iA1 LEU 301 HG 0.06 -0.05 -0.26 -0.04 1.64 1.35 1s0iA1 LEU 301 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1s0iA1 LEU 301 HD23 0.07 0.03 -0.04 -0.04 0.89 0.92 1s0iA1 PHE 302 H 0.34 0.57 0.33 -0.55 8.34 9.03 1s0iA1 PHE 302 HA 0.11 0.44 1.11 -0.75 4.62 5.53 1s0iA1 PHE 302 HB2 -0.00 -0.04 -0.18 -0.04 3.15 2.88 1s0iA1 PHE 302 HB3 -0.16 -0.08 -0.01 -0.04 3.06 2.78 1s0iA1 PHE 302 HD2 -0.91 -0.05 -0.14 -0.04 7.28 6.14 1s0iA1 PHE 302 HE2 -1.00 -0.00 -0.19 -0.04 7.38 6.15 1s0iA1 PHE 302 HZ -0.43 0.01 -0.16 -0.04 7.32 6.69 1s0iA1 THR 303 H -0.56 0.53 0.35 -0.55 8.28 8.06 1s0iA1 THR 303 HA -0.17 0.40 1.26 -0.75 4.39 5.13 1s0iA1 THR 303 HB -0.17 0.05 -0.01 -0.04 4.32 4.15 1s0iA1 THR 303 HG23 -0.05 -0.03 -0.18 -0.04 1.22 0.92 1s0iA1 HIS 304 H -0.06 0.52 0.33 -0.55 8.41 8.65 1s0iA1 HIS 304 HA -0.24 0.18 0.49 -0.75 4.63 4.30 1s0iA1 HIS 304 HB2 -0.57 0.02 -0.25 -0.04 3.26 2.42 1s0iA1 HIS 304 HB3 -0.04 -0.04 -0.12 -0.04 3.20 2.95 1s0iA1 HIS 304 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.80 1s0iA1 HIS 304 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 1s0iA1 PRO 305 HA 0.00 0.05 0.46 -0.51 4.44 4.45 1s0iA1 PRO 305 HB2 0.01 -0.15 -0.23 -0.04 2.28 1.87 1s0iA1 PRO 305 HB3 -0.03 0.27 -0.03 -0.04 2.02 2.19 1s0iA1 PRO 305 HG2 -0.11 0.05 -0.01 -0.04 2.03 1.92 1s0iA1 PRO 305 HG3 -0.09 -0.05 0.06 -0.04 2.03 1.91 1s0iA1 PRO 305 HD2 -0.97 0.09 0.22 -0.04 3.68 2.97 1s0iA1 PRO 305 HD3 -0.24 0.37 0.25 -0.04 3.65 3.99 1s0iA1 LEU 306 H -0.01 0.46 0.30 -0.55 8.37 8.57 1s0iA1 LEU 306 HA 0.20 0.23 0.65 -0.75 4.35 4.67 1s0iA1 LEU 306 HB2 -0.31 -0.10 0.08 -0.04 1.64 1.26 1s0iA1 LEU 306 HB3 0.22 -0.07 -0.02 -0.04 1.64 1.73 1s0iA1 LEU 306 HG 0.04 0.17 0.08 -0.04 1.64 1.89 1s0iA1 LEU 306 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1s0iA1 LEU 306 HD23 0.32 0.01 -0.09 -0.04 0.89 1.10 1s0iA1 ASN 307 H -0.00 0.58 -0.02 -0.55 8.53 8.54 1s0iA1 ASN 307 HA 0.06 -0.31 0.36 -0.75 4.76 4.11 1s0iA1 ASN 307 HB2 0.08 0.16 -0.26 -0.04 2.88 2.82 1s0iA1 ASN 307 HB3 0.10 0.28 0.17 -0.04 2.79 3.29 1s0iA1 ASN 307 HD21 -0.11 0.28 -0.06 -0.04 7.03 7.10 1s0iA1 ASN 307 HD22 -0.04 0.35 0.00 -0.04 7.74 8.02 1s0iA1 PHE 308 H 0.09 0.10 -0.09 -0.55 8.34 7.88 1s0iA1 PHE 308 HA 0.03 0.15 0.44 -0.75 4.62 4.48 1s0iA1 PHE 308 HB2 0.03 -0.08 0.03 -0.04 3.15 3.09 1s0iA1 PHE 308 HB3 0.02 0.03 -0.01 -0.04 3.06 3.07 1s0iA1 PHE 308 HD2 0.03 0.03 -0.15 -0.04 7.28 7.15 1s0iA1 PHE 308 HE2 0.04 0.03 -0.04 -0.04 7.38 7.37 1s0iA1 PHE 308 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1s0iA1 LYS 309 H 0.13 -0.10 -0.21 -0.55 8.42 7.69 1s0iA1 LYS 309 HA 0.10 0.15 0.45 -0.75 4.32 4.26 1s0iA1 LYS 309 HB2 0.07 -0.13 0.03 -0.04 1.87 1.80 1s0iA1 LYS 309 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1s0iA1 LYS 309 HG2 0.07 0.06 0.00 -0.04 1.46 1.55 1s0iA1 LYS 309 HG3 0.08 -0.09 0.00 -0.04 1.46 1.42 1s0iA1 LYS 309 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.57 1s0iA1 LYS 309 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1s0iA1 LYS 309 HE2 0.04 -0.04 0.02 -0.04 2.99 2.98 1s0iA1 LYS 309 HE3 0.02 0.04 0.03 -0.04 2.99 3.05 1s0iA1 GLY 310 H 0.07 -0.03 -0.26 -0.55 8.43 7.66 1s0iA1 GLY 310 HA2 -0.00 0.15 0.30 -0.51 4.01 3.95 1s0iA1 GLY 310 HA3 0.02 0.17 0.55 -0.51 4.01 4.24 1s0iA1 ARG 311 H -0.09 0.15 0.18 -0.55 8.46 8.15 1s0iA1 ARG 311 HA -0.41 0.07 0.38 -0.75 4.34 3.63 1s0iA1 ARG 311 HB2 0.13 0.13 0.01 -0.04 1.90 2.13 1s0iA1 ARG 311 HB3 0.35 -0.13 0.26 -0.04 1.80 2.24 1s0iA1 ARG 311 HG2 0.06 0.03 0.10 -0.04 1.67 1.82 1s0iA1 ARG 311 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 1s0iA1 ARG 311 HD2 0.12 0.03 0.01 -0.04 3.22 3.34 1s0iA1 ARG 311 HD3 0.13 0.02 -0.02 -0.04 3.22 3.30 1s0iA1 TRP 312 H 0.49 0.11 0.17 -0.55 7.97 8.19 1s0iA1 TRP 312 HA 0.05 0.31 0.74 -0.75 4.62 4.96 1s0iA1 TRP 312 HB2 0.06 -0.04 0.07 -0.04 3.23 3.29 1s0iA1 TRP 312 HB3 0.07 0.01 0.12 -0.04 3.23 3.39 1s0iA1 TRP 312 HD1 0.04 0.05 -0.01 -0.04 7.22 7.26 1s0iA1 TRP 312 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1s0iA1 TRP 312 HE3 0.05 -0.03 0.07 -0.04 7.59 7.64 1s0iA1 TRP 312 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.40 1s0iA1 TRP 312 HZ3 0.06 0.02 0.02 -0.04 7.13 7.19 1s0iA1 TRP 312 HH2 0.09 0.03 -0.01 -0.04 7.19 7.26 1s0iA1 LEU 313 H 0.14 0.40 -0.18 -0.55 8.37 8.18 1s0iA1 LEU 313 HA 0.12 0.02 0.30 -0.75 4.35 4.04 1s0iA1 LEU 313 HB2 0.07 0.05 0.05 -0.04 1.64 1.77 1s0iA1 LEU 313 HB3 0.06 -0.05 -0.00 -0.04 1.64 1.61 1s0iA1 LEU 313 HG 0.13 -0.00 0.04 -0.04 1.64 1.76 1s0iA1 LEU 313 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 1s0iA1 LEU 313 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.89 1s0iA1 ARG 314 H 0.06 0.12 -0.17 -0.55 8.46 7.91 1s0iA1 ARG 314 HA 0.04 0.03 0.26 -0.75 4.34 3.92 1s0iA1 ARG 314 HB2 0.11 0.12 -0.52 -0.04 1.90 1.57 1s0iA1 ARG 314 HB3 0.05 0.02 0.00 -0.04 1.80 1.83 1s0iA1 ARG 314 HG2 0.03 0.15 -0.11 -0.04 1.67 1.69 1s0iA1 ARG 314 HG3 0.04 -0.10 -0.34 -0.04 1.67 1.23 1s0iA1 ARG 314 HD2 0.08 -0.06 -0.11 -0.04 3.22 3.09 1s0iA1 ARG 314 HD3 0.03 0.23 -0.14 -0.04 3.22 3.29 1s0iA1 ASP 315 H 0.02 -0.10 -0.05 -0.55 8.40 7.71 1s0iA1 ASP 315 HA -0.02 0.20 0.74 -0.75 4.63 4.79 1s0iA1 ASP 315 HB2 -0.08 0.10 -0.02 -0.04 2.71 2.68 1s0iA1 ASP 315 HB3 -0.01 0.09 -0.07 -0.04 2.70 2.67 1s0iA1 ARG 316 H -0.08 0.34 0.14 -0.55 8.46 8.30 1s0iA1 ARG 316 HA -0.13 0.10 0.31 -0.75 4.34 3.87 1s0iA1 ARG 316 HB2 -0.35 -0.05 -0.12 -0.04 1.90 1.34 1s0iA1 ARG 316 HB3 -0.27 0.07 0.08 -0.04 1.80 1.64 1s0iA1 ARG 316 HG2 -0.21 0.19 -0.00 -0.04 1.67 1.61 1s0iA1 ARG 316 HG3 -0.25 -0.10 -0.13 -0.04 1.67 1.15 1s0iA1 ARG 316 HD2 -1.34 -0.12 -0.09 -0.04 3.22 1.63 1s0iA1 ARG 316 HD3 -0.76 0.05 -0.05 -0.04 3.22 2.43 1s0iA1 LEU 317 H -0.12 0.04 0.10 -0.55 8.37 7.85 1s0iA1 LEU 317 HA -0.08 0.16 0.37 -0.75 4.35 4.04 1s0iA1 LEU 317 HB2 -0.20 0.34 0.10 -0.04 1.64 1.84 1s0iA1 LEU 317 HB3 -0.30 -0.27 0.15 -0.04 1.64 1.18 1s0iA1 LEU 317 HG -0.17 -0.05 -0.34 -0.04 1.64 1.04 1s0iA1 LEU 317 HD13 -0.12 0.04 -0.20 -0.04 0.93 0.61 1s0iA1 LEU 317 HD23 -0.42 -0.02 -0.20 -0.04 0.89 0.21 1s0iA1 ASN 318 H 0.01 0.64 0.30 -0.55 8.53 8.93 1s0iA1 ASN 318 HA -0.12 0.15 1.15 -0.75 4.76 5.18 1s0iA1 ASN 318 HB2 0.18 0.16 0.12 -0.04 2.88 3.30 1s0iA1 ASN 318 HB3 -0.24 -0.01 -0.08 -0.04 2.79 2.41 1s0iA1 ASN 318 HD21 -0.14 -0.05 -0.17 -0.04 7.03 6.63 1s0iA1 ASN 318 HD22 -0.38 0.00 -0.13 -0.04 7.74 7.20 1s0iA1 LEU 319 H -0.22 0.66 0.37 -0.55 8.37 8.63 1s0iA1 LEU 319 HA 0.02 0.25 0.96 -0.75 4.35 4.83 1s0iA1 LEU 319 HB2 -0.05 -0.04 -0.06 -0.04 1.64 1.45 1s0iA1 LEU 319 HB3 -0.09 -0.01 0.08 -0.04 1.64 1.58 1s0iA1 LEU 319 HG 0.04 0.02 -0.30 -0.04 1.64 1.36 1s0iA1 LEU 319 HD13 0.06 0.01 -0.08 -0.04 0.93 0.88 1s0iA1 LEU 319 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 1s0iA1 TRP 320 H 0.33 0.63 0.44 -0.55 7.97 8.81 1s0iA1 TRP 320 HA 0.21 0.18 1.11 -0.75 4.62 5.36 1s0iA1 TRP 320 HB2 0.32 0.00 0.07 -0.04 3.23 3.58 1s0iA1 TRP 320 HB3 0.51 0.01 -0.08 -0.04 3.23 3.63 1s0iA1 TRP 320 HD1 0.01 0.16 -0.21 -0.04 7.22 7.14 1s0iA1 TRP 320 HE1 0.14 0.07 -0.18 -0.04 10.20 10.19 1s0iA1 TRP 320 HE3 0.35 0.02 -0.44 -0.04 7.59 7.47 1s0iA1 TRP 320 HZ2 0.22 0.02 -0.10 -0.04 7.44 7.54 1s0iA1 TRP 320 HZ3 0.11 0.06 -0.20 -0.04 7.13 7.06 1s0iA1 TRP 320 HH2 0.11 0.05 -0.06 -0.04 7.19 7.24 1s0iA1 LEU 321 H 0.53 0.71 0.39 -0.55 8.37 9.46 1s0iA1 LEU 321 HA 0.31 0.29 1.00 -0.75 4.35 5.20 1s0iA1 LEU 321 HB2 0.19 -0.03 -0.03 -0.04 1.64 1.72 1s0iA1 LEU 321 HB3 0.38 0.02 0.16 -0.04 1.64 2.15 1s0iA1 LEU 321 HG 0.26 -0.02 -0.30 -0.04 1.64 1.54 1s0iA1 LEU 321 HD13 0.07 0.02 -0.04 -0.04 0.93 0.95 1s0iA1 LEU 321 HD23 -0.32 -0.01 -0.06 -0.04 0.89 0.47 1s0iA1 THR 322 H 0.33 0.59 0.37 -0.55 8.28 9.02 1s0iA1 THR 322 HA 0.52 0.24 0.73 -0.75 4.39 5.13 1s0iA1 THR 322 HB 0.36 0.06 0.00 -0.04 4.32 4.70 1s0iA1 THR 322 HG23 0.22 -0.00 -0.06 -0.04 1.22 1.34 1s0iA1 ASP 323 H 0.13 0.29 0.21 -0.55 8.40 8.48 1s0iA1 ASP 323 HA 0.27 0.22 0.94 -0.75 4.63 5.31 1s0iA1 ASP 323 HB2 0.33 0.09 0.26 -0.04 2.71 3.34 1s0iA1 ASP 323 HB3 0.53 0.03 0.13 -0.04 2.70 3.35 1s0iA1 ASN 324 H -0.14 0.10 -0.29 -0.55 8.53 7.66 1s0iA1 ASN 324 HA -0.25 0.03 0.18 -0.75 4.76 3.96 1s0iA1 ASN 324 HB2 -0.89 -0.05 -0.28 -0.04 2.88 1.61 1s0iA1 ASN 324 HB3 0.03 0.13 0.19 -0.04 2.79 3.10 1s0iA1 ASN 324 HD21 -0.04 -0.05 -0.04 -0.04 7.03 6.86 1s0iA1 ASN 324 HD22 0.16 0.03 -0.01 -0.04 7.74 7.87 1s0iA1 GLN 325 H -0.14 -0.11 -0.34 -0.55 8.47 7.33 1s0iA1 GLN 325 HA -0.22 0.22 0.76 -0.75 4.36 4.37 1s0iA1 GLN 325 HB2 -0.32 -0.12 0.08 -0.04 2.15 1.75 1s0iA1 GLN 325 HB3 -0.29 0.03 -0.11 -0.04 2.02 1.61 1s0iA1 GLN 325 HG2 -0.10 0.09 -0.20 -0.04 2.40 2.14 1s0iA1 GLN 325 HG3 -0.05 0.15 -0.34 -0.04 2.39 2.11 1s0iA1 GLN 325 HE21 -0.08 0.03 0.06 -0.04 6.97 6.94 1s0iA1 GLN 325 HE22 -0.16 -0.03 0.03 -0.04 7.69 7.48 1s0iA1 ARG 326 H -0.45 0.01 0.15 -0.55 8.46 7.62 1s0iA1 ARG 326 HA -0.10 0.23 0.74 -0.75 4.34 4.46 1s0iA1 ARG 326 HB2 -1.53 -0.12 0.10 -0.04 1.90 0.31 1s0iA1 ARG 326 HB3 -0.24 0.07 0.06 -0.04 1.80 1.65 1s0iA1 ARG 326 HG2 -0.58 0.08 0.12 -0.04 1.67 1.24 1s0iA1 ARG 326 HG3 -0.52 0.02 0.06 -0.04 1.67 1.19 1s0iA1 ARG 326 HD2 -0.96 -0.19 0.11 -0.04 3.22 2.14 1s0iA1 ARG 326 HD3 -1.77 -0.00 0.07 -0.04 3.22 1.47 1s0iA1 ILE 327 H 0.20 0.26 0.11 -0.55 8.25 8.27 1s0iA1 ILE 327 HA 0.40 0.17 0.97 -0.75 4.18 4.96 1s0iA1 ILE 327 HB 0.09 -0.00 0.11 -0.04 1.89 2.04 1s0iA1 ILE 327 HG12 0.03 -0.07 -0.19 -0.04 1.49 1.22 1s0iA1 ILE 327 HG13 0.01 -0.03 -0.71 -0.04 1.21 0.43 1s0iA1 ILE 327 HG23 0.23 -0.01 -0.21 -0.04 0.93 0.91 1s0iA1 ILE 327 HD13 -0.32 0.04 -0.08 -0.04 0.88 0.49 1s0iA1 TYR 328 H 0.69 0.81 0.34 -0.55 8.29 9.59 1s0iA1 TYR 328 HA 0.36 0.19 0.87 -0.75 4.56 5.22 1s0iA1 TYR 328 HB2 0.59 0.00 -0.06 -0.04 3.06 3.55 1s0iA1 TYR 328 HB3 0.29 -0.07 0.11 -0.04 2.98 3.26 1s0iA1 TYR 328 HD2 0.15 -0.06 -0.21 -0.04 7.15 6.99 1s0iA1 TYR 328 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 1s0iA1 ASN 329 H -0.46 0.26 0.18 -0.55 8.53 7.96 1s0iA1 ASN 329 HA -1.07 0.10 0.80 -0.75 4.76 3.84 1s0iA1 ASN 329 HB2 -0.95 0.03 0.09 -0.04 2.88 2.01 1s0iA1 ASN 329 HB3 -0.54 0.03 0.22 -0.04 2.79 2.47 1s0iA1 ASN 329 HD21 -0.29 -0.05 -0.06 -0.04 7.03 6.59 1s0iA1 ASN 329 HD22 -0.28 0.03 0.00 -0.04 7.74 7.45 1s0iA1 VAL 330 H -0.29 0.41 0.35 -0.55 8.24 8.17 1s0iA1 VAL 330 HA 0.11 0.04 0.47 -0.75 4.13 3.99 1s0iA1 VAL 330 HB -0.07 0.03 -0.01 -0.04 2.12 2.02 1s0iA1 VAL 330 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 1s0iA1 VAL 330 HG23 0.16 -0.00 -0.12 -0.04 0.95 0.94 1s0iA1 GLY 331 H -0.35 0.32 0.13 -0.55 8.43 7.98 1s0iA1 GLY 331 HA2 -0.22 0.05 0.14 -0.51 4.01 3.47 1s0iA1 GLY 331 HA3 -0.13 0.22 0.86 -0.51 4.01 4.45 1s0iA1 GLN 332 H -0.10 0.18 0.13 -0.55 8.47 8.13 1s0iA1 GLN 332 HA -0.12 0.17 0.81 -0.75 4.36 4.47 1s0iA1 GLN 332 HB2 -0.10 -0.05 0.03 -0.04 2.15 2.00 1s0iA1 GLN 332 HB3 -0.07 0.03 0.13 -0.04 2.02 2.07 1s0iA1 GLN 332 HG2 -0.08 0.25 -0.25 -0.04 2.40 2.28 1s0iA1 GLN 332 HG3 -0.11 -0.04 -0.15 -0.04 2.39 2.05 1s0iA1 GLN 332 HE21 -0.06 0.23 -0.05 -0.04 6.97 7.05 1s0iA1 GLN 332 HE22 -0.05 0.26 -0.47 -0.04 7.69 7.39 1s0iA1 VAL 333 H -0.12 0.61 0.33 -0.55 8.24 8.51 1s0iA1 VAL 333 HA -0.05 0.05 0.53 -0.75 4.13 3.90 1s0iA1 VAL 333 HB -0.17 0.02 -0.05 -0.04 2.12 1.88 1s0iA1 VAL 333 HG13 -0.02 -0.03 -0.23 -0.04 0.97 0.65 1s0iA1 VAL 333 HG23 -0.06 -0.01 -0.16 -0.04 0.95 0.67 1s0iA1 SER 334 H -0.16 0.11 0.11 -0.55 8.46 7.97 1s0iA1 SER 334 HA 0.05 0.08 0.45 -0.75 4.49 4.32 1s0iA1 SER 334 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 1s0iA1 SER 334 HB3 -0.24 0.05 0.10 -0.04 3.93 3.80 1s0iA1 ILE 335 H 0.05 0.09 0.07 -0.55 8.25 7.91 1s0iA1 ILE 335 HA -0.00 0.26 0.79 -0.75 4.18 4.48 1s0iA1 ILE 335 HB 0.03 -0.08 0.10 -0.04 1.89 1.89 1s0iA1 ILE 335 HG12 0.02 0.20 -0.11 -0.04 1.49 1.55 1s0iA1 ILE 335 HG13 0.05 -0.01 -0.23 -0.04 1.21 0.98 1s0iA1 ILE 335 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1s0iA1 ILE 335 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 1s0iA1 GLY 336 H -0.01 0.25 0.12 -0.55 8.43 8.24 1s0iA1 GLY 336 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 1s0iA1 GLY 336 HA3 -0.00 -0.01 0.39 -0.51 4.01 3.87 1s0iA1 ASP 337 H -0.00 0.12 0.18 -0.55 8.40 8.15 1s0iA1 ASP 337 HA -0.04 0.21 0.81 -0.75 4.63 4.86 1s0iA1 ASP 337 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1s0iA1 ASP 337 HB3 0.01 0.00 0.01 -0.04 2.70 2.68 1s0iA1 GLU 338 H -0.01 0.40 -0.19 -0.55 8.60 8.26 1s0iA1 GLU 338 HA -0.00 0.02 0.44 -0.75 4.29 3.99 1s0iA1 GLU 338 HB2 0.01 -0.00 0.11 -0.04 2.09 2.16 1s0iA1 GLU 338 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1s0iA1 GLU 338 HG2 0.01 0.04 -0.04 -0.04 2.34 2.32 1s0iA1 GLU 338 HG3 0.04 0.04 -0.31 -0.04 2.34 2.07 1s0iA1 ASN 339 H -0.01 0.16 0.26 -0.55 8.53 8.40 1s0iA1 ASN 339 HA 0.01 0.02 0.44 -0.75 4.76 4.47 1s0iA1 ASN 339 HB2 -0.05 0.06 0.33 -0.04 2.88 3.18 1s0iA1 ASN 339 HB3 -0.00 0.28 0.10 -0.04 2.79 3.12 1s0iA1 ASN 339 HD21 -0.00 -0.06 0.09 -0.04 7.03 7.02 1s0iA1 ASN 339 HD22 -0.05 0.12 0.15 -0.04 7.74 7.92 1s0iA1 SER 340 H 0.02 0.64 0.01 -0.55 8.46 8.60 1s0iA1 SER 340 HA 0.11 0.16 0.73 -0.75 4.49 4.74 1s0iA1 SER 340 HB2 -0.03 0.02 0.06 -0.04 3.95 3.97 1s0iA1 SER 340 HB3 0.08 -0.01 -0.24 -0.04 3.93 3.71 1s0iA1 ALA 341 H 0.14 0.00 0.07 -0.55 8.40 8.07 1s0iA1 ALA 341 HA 0.06 0.22 0.51 -0.75 4.34 4.38 1s0iA1 ALA 341 HB3 0.22 -0.01 0.11 -0.04 1.41 1.69 1s0iA1 TYR 342 H 0.28 -0.03 0.20 -0.55 8.29 8.19 1s0iA1 TYR 342 HA -0.04 0.30 0.55 -0.75 4.56 4.62 1s0iA1 TYR 342 HB2 0.02 -0.14 0.20 -0.04 3.06 3.11 1s0iA1 TYR 342 HB3 -0.00 0.10 0.10 -0.04 2.98 3.14 1s0iA1 TYR 342 HD2 -0.01 -0.06 -0.04 -0.04 7.15 7.00 1s0iA1 TYR 342 HE2 0.02 0.08 0.06 -0.04 6.85 6.97 1s0iA1 SER 343 H 0.02 0.30 0.19 -0.55 8.46 8.42 1s0iA1 SER 343 HA 0.13 0.21 0.96 -0.75 4.49 5.04 1s0iA1 SER 343 HB2 0.04 -0.07 -0.08 -0.04 3.95 3.80 1s0iA1 SER 343 HB3 0.01 0.10 -0.40 -0.04 3.93 3.59 1s0iA1 SER 344 H 0.11 0.40 0.20 -0.55 8.46 8.62 1s0iA1 SER 344 HA 0.07 0.09 0.79 -0.75 4.49 4.69 1s0iA1 SER 344 HB2 0.09 0.28 -0.36 -0.04 3.95 3.92 1s0iA1 SER 344 HB3 0.12 -0.09 0.04 -0.04 3.93 3.96 1s0iA1 VAL 345 H 0.09 0.18 0.17 -0.55 8.24 8.13 1s0iA1 VAL 345 HA 0.13 0.30 1.01 -0.75 4.13 4.81 1s0iA1 VAL 345 HB 0.09 -0.02 0.05 -0.04 2.12 2.20 1s0iA1 VAL 345 HG13 0.10 0.01 -0.18 -0.04 0.97 0.85 1s0iA1 VAL 345 HG23 0.05 -0.01 -0.15 -0.04 0.95 0.80 1s0iA1 LEU 346 H 0.22 0.58 0.27 -0.55 8.37 8.90 1s0iA1 LEU 346 HA 0.20 0.18 0.90 -0.75 4.35 4.87 1s0iA1 LEU 346 HB2 0.21 0.16 -0.25 -0.04 1.64 1.72 1s0iA1 LEU 346 HB3 0.30 -0.06 -0.05 -0.04 1.64 1.80 1s0iA1 LEU 346 HG 0.26 -0.04 -0.52 -0.04 1.64 1.30 1s0iA1 LEU 346 HD13 0.14 -0.01 -0.09 -0.04 0.93 0.93 1s0iA1 LEU 346 HD23 0.12 -0.01 -0.36 -0.04 0.89 0.60 1s0iA1 TYR 347 H 0.27 0.24 0.11 -0.55 8.29 8.36 1s0iA1 TYR 347 HA 0.11 0.31 0.92 -0.75 4.56 5.16 1s0iA1 TYR 347 HB2 0.08 0.01 -0.04 -0.04 3.06 3.06 1s0iA1 TYR 347 HB3 0.08 -0.01 0.14 -0.04 2.98 3.15 1s0iA1 TYR 347 HD2 0.04 0.03 -0.16 -0.04 7.15 7.02 1s0iA1 TYR 347 HE2 0.02 0.18 -0.17 -0.04 6.85 6.84 1s0iA1 LYS 348 H 0.03 0.77 0.15 -0.55 8.42 8.82 1s0iA1 LYS 348 HA -0.09 0.09 0.84 -0.75 4.32 4.40 1s0iA1 LYS 348 HB2 0.09 0.02 -0.27 -0.04 1.87 1.66 1s0iA1 LYS 348 HB3 0.22 0.05 -0.09 -0.04 1.79 1.93 1s0iA1 LYS 348 HG2 0.03 0.05 -0.36 -0.04 1.46 1.14 1s0iA1 LYS 348 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.31 1s0iA1 LYS 348 HD2 0.02 -0.03 -0.20 -0.04 1.69 1.43 1s0iA1 LYS 348 HD3 -0.00 0.02 -0.17 -0.04 1.68 1.48 1s0iA1 LYS 348 HE2 -0.01 -0.11 -0.16 -0.04 2.99 2.67 1s0iA1 LYS 348 HE3 -0.04 0.04 -0.29 -0.04 2.99 2.66 1s0iA1 ASP 349 H -0.14 0.17 0.12 -0.55 8.40 7.99 1s0iA1 ASP 349 HA -0.09 0.04 0.32 -0.75 4.63 4.14 1s0iA1 ASP 349 HB2 0.01 0.15 -0.15 -0.04 2.71 2.68 1s0iA1 ASP 349 HB3 -0.02 0.04 0.15 -0.04 2.70 2.84 1s0iA1 ASP 350 H -0.47 0.02 -0.22 -0.55 8.40 7.19 1s0iA1 ASP 350 HA -0.24 -0.03 0.18 -0.75 4.63 3.79 1s0iA1 ASP 350 HB2 -0.02 -0.07 -0.10 -0.04 2.71 2.48 1s0iA1 ASP 350 HB3 -0.01 0.19 0.05 -0.04 2.70 2.88 1s0iA1 LYS 351 H -0.14 0.26 -0.35 -0.55 8.42 7.63 1s0iA1 LYS 351 HA -0.05 0.14 0.76 -0.75 4.32 4.42 1s0iA1 LYS 351 HB2 0.07 0.11 -0.00 -0.04 1.87 2.01 1s0iA1 LYS 351 HB3 -0.36 -0.03 -0.04 -0.04 1.79 1.31 1s0iA1 LYS 351 HG2 0.00 0.16 -0.41 -0.04 1.46 1.17 1s0iA1 LYS 351 HG3 0.06 -0.04 -0.07 -0.04 1.46 1.37 1s0iA1 LYS 351 HD2 -0.08 -0.07 0.03 -0.04 1.69 1.52 1s0iA1 LYS 351 HD3 -0.02 0.13 0.07 -0.04 1.68 1.82 1s0iA1 LYS 351 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 1s0iA1 LYS 351 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1s0iA1 LEU 352 H -0.21 0.20 0.09 -0.55 8.37 7.90 1s0iA1 LEU 352 HA 0.11 0.28 1.00 -0.75 4.35 4.98 1s0iA1 LEU 352 HB2 0.05 -0.03 -0.06 -0.04 1.64 1.56 1s0iA1 LEU 352 HB3 -0.06 0.06 0.11 -0.04 1.64 1.70 1s0iA1 LEU 352 HG 0.02 0.04 -0.14 -0.04 1.64 1.52 1s0iA1 LEU 352 HD13 0.08 0.04 -0.13 -0.04 0.93 0.88 1s0iA1 LEU 352 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.66 1s0iA1 TYR 353 H 0.19 0.68 0.40 -0.55 8.29 9.01 1s0iA1 TYR 353 HA -0.10 0.24 1.09 -0.75 4.56 5.03 1s0iA1 TYR 353 HB2 0.12 -0.07 0.01 -0.04 3.06 3.07 1s0iA1 TYR 353 HB3 -0.16 0.04 0.01 -0.04 2.98 2.82 1s0iA1 TYR 353 HD2 -0.09 0.08 -0.16 -0.04 7.15 6.94 1s0iA1 TYR 353 HE2 0.10 0.07 -0.13 -0.04 6.85 6.86 1s0iA1 CYS 354 H -0.05 0.60 0.32 -0.55 8.50 8.82 1s0iA1 CYS 354 HA 0.13 0.31 0.89 -0.75 4.58 5.17 1s0iA1 CYS 354 HB2 0.07 -0.00 -0.20 -0.04 2.97 2.80 1s0iA1 CYS 354 HB3 0.10 -0.04 -0.01 -0.04 2.97 2.98 1s0iA1 LEU 355 H 0.16 0.63 0.29 -0.55 8.37 8.90 1s0iA1 LEU 355 HA 0.14 0.37 1.01 -0.75 4.35 5.12 1s0iA1 LEU 355 HB2 0.28 -0.03 -0.01 -0.04 1.64 1.83 1s0iA1 LEU 355 HB3 0.14 -0.05 0.09 -0.04 1.64 1.79 1s0iA1 LEU 355 HG 0.02 0.01 -0.26 -0.04 1.64 1.37 1s0iA1 LEU 355 HD13 0.16 0.06 -0.19 -0.04 0.93 0.92 1s0iA1 LEU 355 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.63 1s0iA1 HIS 356 H -0.09 0.53 0.26 -0.55 8.41 8.57 1s0iA1 HIS 356 HA 0.05 0.18 0.90 -0.75 4.63 5.01 1s0iA1 HIS 356 HB2 0.04 0.20 0.10 -0.04 3.26 3.56 1s0iA1 HIS 356 HB3 0.03 -0.12 -0.28 -0.04 3.20 2.79 1s0iA1 HIS 356 HD2 0.01 -0.04 -0.26 -0.04 6.97 6.63 1s0iA1 HIS 356 HE1 0.01 -0.07 -0.10 -0.04 7.75 7.54 1s0iA1 GLU 357 H 0.22 0.56 0.25 -0.55 8.60 9.09 1s0iA1 GLU 357 HA 0.09 0.31 0.86 -0.75 4.29 4.79 1s0iA1 GLU 357 HB2 0.19 -0.17 0.19 -0.04 2.09 2.25 1s0iA1 GLU 357 HB3 0.23 0.05 0.04 -0.04 1.99 2.27 1s0iA1 GLU 357 HG2 0.09 0.17 0.08 -0.04 2.34 2.64 1s0iA1 GLU 357 HG3 0.11 0.04 0.08 -0.04 2.34 2.52 1s0iA1 ILE 358 H 0.07 0.63 0.45 -0.55 8.25 8.85 1s0iA1 ILE 358 HA 0.06 0.40 0.72 -0.75 4.18 4.61 1s0iA1 ILE 358 HB 0.01 -0.02 0.08 -0.04 1.89 1.91 1s0iA1 ILE 358 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 1s0iA1 ILE 358 HG13 0.01 -0.12 0.15 -0.04 1.21 1.21 1s0iA1 ILE 358 HG23 0.05 0.00 -0.08 -0.04 0.93 0.86 1s0iA1 ILE 358 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1s0iA1 ASN 359 H -0.07 0.55 0.23 -0.55 8.53 8.70 1s0iA1 ASN 359 HA -0.41 0.31 0.91 -0.75 4.76 4.82 1s0iA1 ASN 359 HB2 -0.93 0.01 -0.12 -0.04 2.88 1.80 1s0iA1 ASN 359 HB3 -0.22 0.05 0.05 -0.04 2.79 2.63 1s0iA1 ASN 359 HD21 -0.10 -0.06 -0.08 -0.04 7.03 6.75 1s0iA1 ASN 359 HD22 -0.10 0.15 -0.04 -0.04 7.74 7.71 1s0iA1 SER 360 H -0.14 0.63 0.25 -0.55 8.46 8.65 1s0iA1 SER 360 HA -0.07 0.13 0.90 -0.75 4.49 4.70 1s0iA1 SER 360 HB2 -0.05 0.06 0.16 -0.04 3.95 4.08 1s0iA1 SER 360 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 1s0iA1 ASN 361 H -0.04 0.18 0.08 -0.55 8.53 8.20 1s0iA1 ASN 361 HA -0.00 0.04 0.31 -0.75 4.76 4.35 1s0iA1 ASN 361 HB2 -0.01 0.18 -0.06 -0.04 2.88 2.95 1s0iA1 ASN 361 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 1s0iA1 ASN 361 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 1s0iA1 ASN 361 HD22 -0.01 0.08 -0.16 -0.04 7.74 7.61 1s0iA1 GLU 362 H -0.10 0.04 -0.36 -0.55 8.60 7.62 1s0iA1 GLU 362 HA -0.06 -0.00 0.15 -0.75 4.29 3.62 1s0iA1 GLU 362 HB2 0.10 0.21 -0.04 -0.04 2.09 2.31 1s0iA1 GLU 362 HB3 0.20 -0.06 0.12 -0.04 1.99 2.20 1s0iA1 GLU 362 HG2 0.05 -0.06 -0.26 -0.04 2.34 2.03 1s0iA1 GLU 362 HG3 0.09 0.01 -0.09 -0.04 2.34 2.31 1s0iA1 VAL 363 H -0.09 0.39 -0.39 -0.55 8.24 7.60 1s0iA1 VAL 363 HA 0.17 0.10 0.73 -0.75 4.13 4.38 1s0iA1 VAL 363 HB -0.07 -0.01 0.13 -0.04 2.12 2.12 1s0iA1 VAL 363 HG13 -0.37 -0.00 -0.01 -0.04 0.97 0.55 1s0iA1 VAL 363 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 1s0iA1 TYR 364 H 0.31 0.16 0.10 -0.55 8.29 8.31 1s0iA1 TYR 364 HA 0.02 0.35 1.21 -0.75 4.56 5.38 1s0iA1 TYR 364 HB2 0.01 -0.12 0.04 -0.04 3.06 2.94 1s0iA1 TYR 364 HB3 0.01 0.19 0.06 -0.04 2.98 3.19 1s0iA1 TYR 364 HD2 0.01 0.01 -0.19 -0.04 7.15 6.93 1s0iA1 TYR 364 HE2 -0.01 0.02 -0.09 -0.04 6.85 6.72 1s0iA1 SER 365 H 0.08 0.50 0.48 -0.55 8.46 8.97 1s0iA1 SER 365 HA 0.21 0.21 1.10 -0.75 4.49 5.26 1s0iA1 SER 365 HB2 0.03 -0.04 0.10 -0.04 3.95 4.00 1s0iA1 SER 365 HB3 0.04 0.10 0.11 -0.04 3.93 4.15 1s0iA1 LEU 366 H 0.07 0.47 0.29 -0.55 8.37 8.66 1s0iA1 LEU 366 HA -0.01 0.35 0.94 -0.75 4.35 4.87 1s0iA1 LEU 366 HB2 0.02 -0.15 0.07 -0.04 1.64 1.54 1s0iA1 LEU 366 HB3 -0.05 0.04 -0.11 -0.04 1.64 1.47 1s0iA1 LEU 366 HG -0.09 0.01 -0.36 -0.04 1.64 1.15 1s0iA1 LEU 366 HD13 -0.75 0.00 -0.29 -0.04 0.93 -0.16 1s0iA1 LEU 366 HD23 -0.02 0.01 -0.33 -0.04 0.89 0.51 1s0iA1 VAL 367 H -0.17 0.67 0.27 -0.55 8.24 8.45 1s0iA1 VAL 367 HA -0.03 0.05 1.13 -0.75 4.13 4.53 1s0iA1 VAL 367 HB -0.09 0.07 0.00 -0.04 2.12 2.06 1s0iA1 VAL 367 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 1s0iA1 VAL 367 HG23 -0.60 0.03 -0.09 -0.04 0.95 0.25 1s0iA1 PHE 368 H 0.12 0.60 0.32 -0.55 8.34 8.82 1s0iA1 PHE 368 HA 0.03 0.23 1.04 -0.75 4.62 5.17 1s0iA1 PHE 368 HB2 -0.09 -0.04 -0.06 -0.04 3.15 2.93 1s0iA1 PHE 368 HB3 0.01 -0.01 0.15 -0.04 3.06 3.17 1s0iA1 PHE 368 HD2 0.17 -0.01 -0.11 -0.04 7.28 7.29 1s0iA1 PHE 368 HE2 0.21 0.02 -0.17 -0.04 7.38 7.40 1s0iA1 PHE 368 HZ -0.25 -0.01 -0.25 -0.04 7.32 6.77 1s0iA1 ALA 369 H -0.17 0.77 0.32 -0.55 8.40 8.77 1s0iA1 ALA 369 HA -0.08 0.23 1.12 -0.75 4.34 4.85 1s0iA1 ALA 369 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1s0iA1 ARG 370 H -0.06 0.74 0.40 -0.55 8.46 8.99 1s0iA1 ARG 370 HA -0.16 0.17 0.91 -0.75 4.34 4.51 1s0iA1 ARG 370 HB2 -0.00 -0.03 0.30 -0.04 1.90 2.13 1s0iA1 ARG 370 HB3 -0.04 -0.00 0.12 -0.04 1.80 1.83 1s0iA1 ARG 370 HG2 0.23 0.04 -0.02 -0.04 1.67 1.87 1s0iA1 ARG 370 HG3 0.05 -0.01 -0.10 -0.04 1.67 1.58 1s0iA1 ARG 370 HD2 0.10 -0.02 -0.01 -0.04 3.22 3.24 1s0iA1 ARG 370 HD3 0.14 -0.00 -0.01 -0.04 3.22 3.30 1s0iA1 LEU 371 H -0.19 0.78 0.19 -0.55 8.37 8.60 1s0iA1 LEU 371 HA -0.05 0.09 0.61 -0.75 4.35 4.24 1s0iA1 LEU 371 HB2 -0.07 0.02 -0.08 -0.04 1.64 1.47 1s0iA1 LEU 371 HB3 -0.04 -0.12 0.02 -0.04 1.64 1.47 1s0iA1 LEU 371 HG -0.04 0.05 -0.32 -0.04 1.64 1.29 1s0iA1 LEU 371 HD13 0.00 0.00 -0.22 -0.04 0.93 0.67 1s0iA1 LEU 371 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.57 1s0iA1 VAL 372 H -0.05 0.45 -0.20 -0.55 8.24 7.89 1s0iA1 VAL 372 HA -0.06 0.07 0.44 -0.75 4.13 3.83 1s0iA1 VAL 372 HB -0.02 -0.00 -0.38 -0.04 2.12 1.68 1s0iA1 VAL 372 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 1s0iA1 VAL 372 HG23 -0.04 0.02 -0.02 -0.04 0.95 0.87 1s0iA1 GLY 373 H -0.02 0.13 -0.20 -0.55 8.43 7.79 1s0iA1 GLY 373 HA2 -0.02 0.14 0.37 -0.51 4.01 3.99 1s0iA1 GLY 373 HA3 -0.02 0.07 0.16 -0.51 4.01 3.71 1s0iA1 GLU 374 H -0.03 0.02 -0.40 -0.55 8.60 7.64 1s0iA1 GLU 374 HA -0.01 0.13 0.34 -0.75 4.29 4.00 1s0iA1 GLU 374 HB2 -0.03 0.01 -0.04 -0.04 2.09 2.00 1s0iA1 GLU 374 HB3 -0.02 0.02 -0.12 -0.04 1.99 1.83 1s0iA1 GLU 374 HG2 -0.03 0.05 -0.15 -0.04 2.34 2.16 1s0iA1 GLU 374 HG3 -0.03 0.10 -0.13 -0.04 2.34 2.24 1s0iA1 LEU 375 H -0.04 0.46 -0.25 -0.55 8.37 7.99 1s0iA1 LEU 375 HA -0.05 0.00 0.43 -0.75 4.35 3.97 1s0iA1 LEU 375 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.66 1s0iA1 LEU 375 HB3 -0.02 0.15 0.09 -0.04 1.64 1.82 1s0iA1 LEU 375 HG 0.00 0.01 -0.20 -0.04 1.64 1.41 1s0iA1 LEU 375 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.73 1s0iA1 LEU 375 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 1s0iA1 ARG 376 H -0.03 0.44 -0.24 -0.55 8.46 8.07 1s0iA1 ARG 376 HA -0.03 0.01 0.50 -0.75 4.34 4.06 1s0iA1 ARG 376 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1s0iA1 ARG 376 HB3 -0.02 0.19 0.17 -0.04 1.80 2.09 1s0iA1 ARG 376 HG2 -0.03 -0.01 -0.18 -0.04 1.67 1.41 1s0iA1 ARG 376 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 1s0iA1 ARG 376 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1s0iA1 ARG 376 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1s0iA1 ILE 377 H -0.03 0.50 -0.15 -0.55 8.25 8.02 1s0iA1 ILE 377 HA -0.05 0.03 0.45 -0.75 4.18 3.86 1s0iA1 ILE 377 HB 0.01 0.07 0.19 -0.04 1.89 2.12 1s0iA1 ILE 377 HG12 0.02 -0.03 0.05 -0.04 1.49 1.50 1s0iA1 ILE 377 HG13 -0.00 0.02 0.07 -0.04 1.21 1.25 1s0iA1 ILE 377 HG23 0.09 0.01 -0.07 -0.04 0.93 0.92 1s0iA1 ILE 377 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1s0iA1 ILE 378 H -0.06 0.63 -0.07 -0.55 8.25 8.20 1s0iA1 ILE 378 HA -0.19 0.01 0.36 -0.75 4.18 3.60 1s0iA1 ILE 378 HB -0.09 0.07 0.15 -0.04 1.89 1.99 1s0iA1 ILE 378 HG12 -0.01 -0.04 -0.04 -0.04 1.49 1.35 1s0iA1 ILE 378 HG13 -0.02 0.09 0.03 -0.04 1.21 1.27 1s0iA1 ILE 378 HG23 -0.13 -0.02 -0.20 -0.04 0.93 0.54 1s0iA1 ILE 378 HD13 -0.04 -0.03 -0.17 -0.04 0.88 0.60 1s0iA1 LYS 379 H -0.09 0.67 -0.17 -0.55 8.42 8.26 1s0iA1 LYS 379 HA -0.12 -0.02 0.30 -0.75 4.32 3.73 1s0iA1 LYS 379 HB2 -0.06 0.13 0.14 -0.04 1.87 2.04 1s0iA1 LYS 379 HB3 -0.06 -0.04 -0.00 -0.04 1.79 1.65 1s0iA1 LYS 379 HG2 -0.04 -0.09 -0.03 -0.04 1.46 1.26 1s0iA1 LYS 379 HG3 -0.05 0.10 0.04 -0.04 1.46 1.51 1s0iA1 LYS 379 HD2 -0.01 0.04 -0.05 -0.04 1.69 1.63 1s0iA1 LYS 379 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 1s0iA1 LYS 379 HE2 0.04 -0.11 -0.03 -0.04 2.99 2.85 1s0iA1 LYS 379 HE3 0.05 0.00 -0.06 -0.04 2.99 2.94 1s0iA1 SER 380 H -0.12 0.49 -0.28 -0.55 8.46 8.00 1s0iA1 SER 380 HA -0.11 -0.01 0.42 -0.75 4.49 4.04 1s0iA1 SER 380 HB2 -0.07 0.01 0.13 -0.04 3.95 3.97 1s0iA1 SER 380 HB3 -0.12 0.15 0.21 -0.04 3.93 4.13 1s0iA1 VAL 381 H -0.31 0.64 -0.07 -0.55 8.24 7.95 1s0iA1 VAL 381 HA -0.40 0.03 0.41 -0.75 4.13 3.41 1s0iA1 VAL 381 HB -0.70 0.06 0.14 -0.04 2.12 1.57 1s0iA1 VAL 381 HG13 -1.27 -0.01 -0.15 -0.04 0.97 -0.50 1s0iA1 VAL 381 HG23 -0.99 0.03 0.00 -0.04 0.95 -0.05 1s0iA1 LEU 382 H -0.42 0.71 -0.07 -0.55 8.37 8.04 1s0iA1 LEU 382 HA -0.47 -0.02 0.44 -0.75 4.35 3.55 1s0iA1 LEU 382 HB2 -0.16 0.10 0.08 -0.04 1.64 1.62 1s0iA1 LEU 382 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.52 1s0iA1 LEU 382 HG -0.35 0.14 0.01 -0.04 1.64 1.40 1s0iA1 LEU 382 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.70 1s0iA1 LEU 382 HD23 -0.20 -0.02 -0.08 -0.04 0.89 0.55 1s0iA1 GLN 383 H -0.17 0.54 -0.27 -0.55 8.47 8.02 1s0iA1 GLN 383 HA -0.05 -0.01 0.50 -0.75 4.36 4.05 1s0iA1 GLN 383 HB2 -0.08 0.03 0.15 -0.04 2.15 2.21 1s0iA1 GLN 383 HB3 -0.11 0.21 0.23 -0.04 2.02 2.31 1s0iA1 GLN 383 HG2 -0.09 -0.07 0.05 -0.04 2.40 2.25 1s0iA1 GLN 383 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.27 1s0iA1 GLN 383 HE21 -0.09 -0.02 -0.02 -0.04 6.97 6.80 1s0iA1 GLN 383 HE22 -0.07 -0.02 -0.00 -0.04 7.69 7.55 1s0iA1 SER 384 H -0.14 0.53 -0.11 -0.55 8.46 8.20 1s0iA1 SER 384 HA -0.15 -0.03 0.41 -0.75 4.49 3.96 1s0iA1 SER 384 HB2 -0.02 0.17 0.19 -0.04 3.95 4.25 1s0iA1 SER 384 HB3 0.23 0.04 0.03 -0.04 3.93 4.18 1s0iA1 TRP 385 H 0.11 0.58 -0.08 -0.55 7.97 8.04 1s0iA1 TRP 385 HA 0.35 0.01 0.50 -0.75 4.62 4.72 1s0iA1 TRP 385 HB2 0.14 0.09 0.17 -0.04 3.23 3.58 1s0iA1 TRP 385 HB3 0.24 -0.06 0.02 -0.04 3.23 3.38 1s0iA1 TRP 385 HD1 0.32 -0.07 -0.05 -0.04 7.22 7.38 1s0iA1 TRP 385 HE1 0.25 0.52 0.10 -0.04 10.20 11.03 1s0iA1 TRP 385 HE3 0.13 0.03 -0.02 -0.04 7.59 7.70 1s0iA1 TRP 385 HZ2 0.25 0.03 -0.16 -0.04 7.44 7.51 1s0iA1 TRP 385 HZ3 0.14 -0.06 -0.17 -0.04 7.13 6.99 1s0iA1 TRP 385 HH2 0.21 0.08 -0.25 -0.04 7.19 7.18 1s0iA1 LYS 386 H 0.21 0.66 -0.10 -0.55 8.42 8.63 1s0iA1 LYS 386 HA 0.18 -0.02 0.41 -0.75 4.32 4.14 1s0iA1 LYS 386 HB2 0.11 -0.01 0.12 -0.04 1.87 2.05 1s0iA1 LYS 386 HB3 0.05 0.12 0.21 -0.04 1.79 2.13 1s0iA1 LYS 386 HG2 0.03 -0.01 -0.20 -0.04 1.46 1.23 1s0iA1 LYS 386 HG3 0.06 -0.05 0.03 -0.04 1.46 1.46 1s0iA1 LYS 386 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1s0iA1 LYS 386 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 1s0iA1 LYS 386 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1s0iA1 LYS 386 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1s0iA1 ASN 387 H -0.03 0.68 -0.11 -0.55 8.53 8.53 1s0iA1 ASN 387 HA -0.10 0.01 0.40 -0.75 4.76 4.32 1s0iA1 ASN 387 HB2 -0.42 0.09 0.17 -0.04 2.88 2.69 1s0iA1 ASN 387 HB3 -0.51 -0.06 0.01 -0.04 2.79 2.19 1s0iA1 ASN 387 HD21 -0.09 -0.04 -0.00 -0.04 7.03 6.86 1s0iA1 ASN 387 HD22 -0.08 -0.06 -0.11 -0.04 7.74 7.45 1s0iA1 TRP 388 H -0.03 0.67 -0.04 -0.55 7.97 8.02 1s0iA1 TRP 388 HA 0.07 0.03 0.52 -0.75 4.62 4.49 1s0iA1 TRP 388 HB2 -0.23 0.12 0.10 -0.04 3.23 3.18 1s0iA1 TRP 388 HB3 -0.01 -0.06 -0.01 -0.04 3.23 3.11 1s0iA1 TRP 388 HD1 -0.24 0.11 -0.08 -0.04 7.22 6.97 1s0iA1 TRP 388 HE1 -0.06 0.03 0.07 -0.04 10.20 10.20 1s0iA1 TRP 388 HE3 0.06 -0.01 0.06 -0.04 7.59 7.67 1s0iA1 TRP 388 HZ2 -0.04 -0.01 0.04 -0.04 7.44 7.39 1s0iA1 TRP 388 HZ3 -0.78 0.07 0.00 -0.04 7.13 6.38 1s0iA1 TRP 388 HH2 -0.07 0.02 0.08 -0.04 7.19 7.19 1s0iA1 ASP 389 H 0.32 0.59 -0.16 -0.55 8.40 8.61 1s0iA1 ASP 389 HA 0.25 0.00 0.41 -0.75 4.63 4.54 1s0iA1 ASP 389 HB2 0.21 0.13 0.19 -0.04 2.71 3.19 1s0iA1 ASP 389 HB3 0.14 -0.08 -0.00 -0.04 2.70 2.72 1s0iA1 SER 390 H 0.12 0.54 -0.23 -0.55 8.46 8.34 1s0iA1 SER 390 HA 0.06 -0.01 0.40 -0.75 4.49 4.19 1s0iA1 SER 390 HB2 0.02 0.12 0.17 -0.04 3.95 4.22 1s0iA1 SER 390 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.83 1s0iA1 HIS 391 H 0.18 0.52 -0.16 -0.55 8.41 8.41 1s0iA1 HIS 391 HA 0.02 -0.01 0.36 -0.75 4.63 4.25 1s0iA1 HIS 391 HB2 -0.08 -0.05 0.11 -0.04 3.26 3.20 1s0iA1 HIS 391 HB3 0.27 0.06 0.26 -0.04 3.20 3.74 1s0iA1 HIS 391 HD2 0.51 -0.05 -0.02 -0.04 6.97 7.38 1s0iA1 HIS 391 HE1 0.30 0.02 -0.05 -0.04 7.75 7.98 1s0iA1 LEU 392 H 0.20 0.60 -0.11 -0.55 8.37 8.52 1s0iA1 LEU 392 HA -0.22 0.04 0.29 -0.75 4.35 3.70 1s0iA1 LEU 392 HB2 0.08 0.05 0.07 -0.04 1.64 1.80 1s0iA1 LEU 392 HB3 -0.02 -0.05 -0.09 -0.04 1.64 1.44 1s0iA1 LEU 392 HG 0.29 0.07 0.08 -0.04 1.64 2.03 1s0iA1 LEU 392 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1s0iA1 LEU 392 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.78 1s0iA1 SER 393 H 0.05 0.54 -0.17 -0.55 8.46 8.33 1s0iA1 SER 393 HA 0.01 0.06 0.42 -0.75 4.49 4.22 1s0iA1 SER 393 HB2 0.04 0.11 0.16 -0.04 3.95 4.23 1s0iA1 SER 393 HB3 0.02 -0.10 0.00 -0.04 3.93 3.82 1s0iA1 SER 394 H -0.00 0.42 -0.42 -0.55 8.46 7.91 1s0iA1 SER 394 HA 0.00 0.09 0.63 -0.75 4.49 4.46 1s0iA1 SER 394 HB2 0.02 -0.13 0.09 -0.04 3.95 3.89 1s0iA1 SER 394 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1s0iA1 ILE 395 H -0.05 0.32 -0.26 -0.55 8.25 7.71 1s0iA1 ILE 395 HA -0.01 -0.03 0.44 -0.75 4.18 3.82 1s0iA1 ILE 395 HB -0.05 0.05 0.08 -0.04 1.89 1.92 1s0iA1 ILE 395 HG12 -0.07 -0.04 -0.01 -0.04 1.49 1.33 1s0iA1 ILE 395 HG13 -0.19 0.28 0.09 -0.04 1.21 1.35 1s0iA1 ILE 395 HG23 -0.02 -0.04 -0.29 -0.04 0.93 0.54 1s0iA1 ILE 395 HD13 -0.17 -0.03 -0.14 -0.04 0.88 0.50 1s0iA1 CYS 396 H 0.00 0.09 0.14 -0.55 8.50 8.18 1s0iA1 CYS 396 HA -0.01 0.11 0.67 -0.75 4.58 4.60 1s0iA1 CYS 396 HB2 0.00 0.01 0.09 -0.04 2.97 3.04 1s0iA1 CYS 396 HB3 0.00 -0.06 0.18 -0.04 2.97 3.05 1s0iA1 THR 397 H -0.02 0.25 -0.01 -0.55 8.28 7.95 1s0iA1 THR 397 HA -0.03 0.09 0.41 -0.75 4.39 4.10 1s0iA1 THR 397 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 1s0iA1 THR 397 HG23 -0.03 0.02 -0.08 -0.04 1.22 1.09 1s0iA1 PRO 398 HA -0.03 0.04 0.29 -0.51 4.44 4.23 1s0iA1 PRO 398 HB2 -0.07 -0.00 0.00 -0.04 2.28 2.17 1s0iA1 PRO 398 HB3 -0.06 -0.00 0.09 -0.04 2.02 2.01 1s0iA1 PRO 398 HG2 -0.10 0.27 0.06 -0.04 2.03 2.22 1s0iA1 PRO 398 HG3 -0.06 0.01 0.09 -0.04 2.03 2.03 1s0iA1 PRO 398 HD2 -0.07 0.06 -0.02 -0.04 3.68 3.60 1s0iA1 PRO 398 HD3 -0.05 0.12 0.15 -0.04 3.65 3.82 1s0iA1 ALA 399 H -0.02 0.11 0.13 -0.55 8.40 8.07 1s0iA1 ALA 399 HA -0.02 0.12 0.36 -0.75 4.34 4.04 1s0iA1 ALA 399 HB3 -0.01 0.05 0.97 -0.04 1.41 2.38 1s0iA1 GLY 409 HA2 -0.00 -0.10 0.24 -0.51 4.01 3.64 1s0iA1 GLY 409 HA3 -0.01 -0.06 0.19 -0.51 4.01 3.62 1s0iA1 CYS 410 H -0.01 0.06 0.09 -0.55 8.50 8.10 1s0iA1 CYS 410 HA -0.01 0.27 0.71 -0.75 4.58 4.79 1s0iA1 CYS 410 HB2 -0.01 -0.08 0.10 -0.04 2.97 2.94 1s0iA1 CYS 410 HB3 -0.01 0.10 0.02 -0.04 2.97 3.04 1s0iA1 GLY 411 H -0.02 0.56 -0.10 -0.55 8.43 8.32 1s0iA1 GLY 411 HA2 -0.01 -0.01 0.48 -0.51 4.01 3.96 1s0iA1 GLY 411 HA3 -0.02 0.11 0.24 -0.51 4.01 3.83 1s0iA1 PRO 412 HA -0.02 -0.01 0.36 -0.51 4.44 4.27 1s0iA1 PRO 412 HB2 -0.03 0.05 -0.09 -0.04 2.28 2.18 1s0iA1 PRO 412 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 1s0iA1 PRO 412 HG2 -0.02 -0.00 0.04 -0.04 2.03 2.01 1s0iA1 PRO 412 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.03 1s0iA1 PRO 412 HD2 -0.02 0.15 0.14 -0.04 3.68 3.91 1s0iA1 PRO 412 HD3 -0.01 0.09 0.17 -0.04 3.65 3.85 1s0iA1 ALA 413 H -0.02 -0.00 0.13 -0.55 8.40 7.96 1s0iA1 ALA 413 HA -0.02 0.20 0.53 -0.75 4.34 4.29 1s0iA1 ALA 413 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1s0iA1 VAL 414 H -0.02 0.26 0.11 -0.55 8.24 8.04 1s0iA1 VAL 414 HA -0.02 -0.04 0.41 -0.75 4.13 3.73 1s0iA1 VAL 414 HB -0.02 0.21 0.01 -0.04 2.12 2.27 1s0iA1 VAL 414 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1s0iA1 VAL 414 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.86 1s0iA1 THR 415 H -0.02 0.07 0.11 -0.55 8.28 7.89 1s0iA1 THR 415 HA 0.01 0.12 0.62 -0.75 4.39 4.38 1s0iA1 THR 415 HB -0.05 0.05 0.07 -0.04 4.32 4.35 1s0iA1 THR 415 HG23 -0.14 0.00 -0.03 -0.04 1.22 1.01 1s0iA1 THR 416 H 0.04 0.15 0.15 -0.55 8.28 8.07 1s0iA1 THR 416 HA 0.04 0.22 0.75 -0.75 4.39 4.65 1s0iA1 THR 416 HB 0.03 -0.02 0.16 -0.04 4.32 4.44 1s0iA1 THR 416 HG23 0.06 0.08 -0.10 -0.04 1.22 1.22 1s0iA1 VAL 417 H 0.05 0.04 -0.02 -0.55 8.24 7.76 1s0iA1 VAL 417 HA -0.00 0.09 0.49 -0.75 4.13 3.96 1s0iA1 VAL 417 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 1s0iA1 VAL 417 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.82 1s0iA1 VAL 417 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1s0iA1 GLY 418 H -0.07 0.21 0.21 -0.55 8.43 8.23 1s0iA1 GLY 418 HA2 -0.15 0.08 0.31 -0.51 4.01 3.74 1s0iA1 GLY 418 HA3 -0.03 0.08 0.55 -0.51 4.01 4.11 1s0iA1 LEU 419 H -0.18 0.40 -0.33 -0.55 8.37 7.71 1s0iA1 LEU 419 HA -0.92 0.10 0.59 -0.75 4.35 3.36 1s0iA1 LEU 419 HB2 -0.51 0.02 -0.08 -0.04 1.64 1.02 1s0iA1 LEU 419 HB3 -0.37 0.06 0.13 -0.04 1.64 1.42 1s0iA1 LEU 419 HG -0.59 -0.05 -0.33 -0.04 1.64 0.64 1s0iA1 LEU 419 HD13 -0.83 0.04 -0.01 -0.04 0.93 0.09 1s0iA1 LEU 419 HD23 -0.19 0.01 -0.07 -0.04 0.89 0.60 1s0iA1 VAL 420 H -0.48 0.72 0.50 -0.55 8.24 8.44 1s0iA1 VAL 420 HA -0.43 0.06 0.48 -0.75 4.13 3.49 1s0iA1 VAL 420 HB -0.32 0.06 0.07 -0.04 2.12 1.88 1s0iA1 VAL 420 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.79 1s0iA1 VAL 420 HG23 -0.51 0.04 -0.13 -0.04 0.95 0.31 1s0iA1 GLY 421 H -0.24 0.35 0.34 -0.55 8.43 8.34 1s0iA1 GLY 421 HA2 0.31 0.05 0.85 -0.51 4.01 4.71 1s0iA1 GLY 421 HA3 0.34 0.06 0.29 -0.51 4.01 4.19 1s0iA1 PHE 422 H 0.42 0.06 0.19 -0.55 8.34 8.46 1s0iA1 PHE 422 HA -0.02 0.46 0.98 -0.75 4.62 5.28 1s0iA1 PHE 422 HB2 0.17 0.08 -0.31 -0.04 3.15 3.04 1s0iA1 PHE 422 HB3 -0.00 -0.20 0.11 -0.04 3.06 2.92 1s0iA1 PHE 422 HD2 -0.24 0.12 -0.11 -0.04 7.28 7.02 1s0iA1 PHE 422 HE2 -0.13 0.05 -0.12 -0.04 7.38 7.14 1s0iA1 PHE 422 HZ -0.01 0.09 -0.23 -0.04 7.32 7.14 1s0iA1 LEU 423 H -0.33 0.71 0.30 -0.55 8.37 8.51 1s0iA1 LEU 423 HA -0.72 0.23 0.81 -0.75 4.35 3.91 1s0iA1 LEU 423 HB2 -1.67 -0.06 0.16 -0.04 1.64 0.03 1s0iA1 LEU 423 HB3 -2.99 0.06 -0.04 -0.04 1.64 -1.37 1s0iA1 LEU 423 HG -1.75 -0.05 -0.12 -0.04 1.64 -0.32 1s0iA1 LEU 423 HD13 -1.93 0.01 -0.10 -0.04 0.93 -1.13 1s0iA1 LEU 423 HD23 -0.86 0.04 -0.27 -0.04 0.89 -0.25 1s0iA1 SER 424 H -0.31 0.24 0.04 -0.55 8.46 7.89 1s0iA1 SER 424 HA -0.05 0.24 0.87 -0.75 4.49 4.79 1s0iA1 SER 424 HB2 -1.48 0.12 -0.25 -0.04 3.95 2.30 1s0iA1 SER 424 HB3 -0.67 -0.01 0.16 -0.04 3.93 3.37 1s0iA1 HIS 425 H -0.04 0.01 0.18 -0.55 8.41 8.02 1s0iA1 HIS 425 HA 0.00 0.10 0.38 -0.75 4.63 4.36 1s0iA1 HIS 425 HB2 -0.03 -0.22 0.20 -0.04 3.26 3.17 1s0iA1 HIS 425 HB3 -0.02 0.12 0.01 -0.04 3.20 3.27 1s0iA1 HIS 425 HD2 0.00 0.07 -0.09 -0.04 6.97 6.92 1s0iA1 HIS 425 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 1s0iA1 SER 426 H 0.03 -0.01 -0.07 -0.55 8.46 7.86 1s0iA1 SER 426 HA -0.00 0.12 0.43 -0.75 4.49 4.29 1s0iA1 SER 426 HB2 0.05 -0.04 0.02 -0.04 3.95 3.94 1s0iA1 SER 426 HB3 0.06 0.04 -0.00 -0.04 3.93 3.98 1s0iA1 ALA 427 H -0.04 0.32 0.29 -0.55 8.40 8.42 1s0iA1 ALA 427 HA 0.05 -0.01 0.79 -0.75 4.34 4.42 1s0iA1 ALA 427 HB3 -0.19 0.05 -0.03 -0.04 1.41 1.20 1s0iA1 THR 428 H 0.02 0.43 0.26 -0.55 8.28 8.44 1s0iA1 THR 428 HA -0.02 0.21 0.87 -0.75 4.39 4.69 1s0iA1 THR 428 HB 0.01 -0.09 0.24 -0.04 4.32 4.45 1s0iA1 THR 428 HG23 0.03 0.03 -0.03 -0.04 1.22 1.21 1s0iA1 LYS 429 H -0.01 0.12 0.17 -0.55 8.42 8.15 1s0iA1 LYS 429 HA -0.04 0.16 0.35 -0.75 4.32 4.03 1s0iA1 LYS 429 HB2 -0.02 0.01 0.14 -0.04 1.87 1.96 1s0iA1 LYS 429 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.85 1s0iA1 LYS 429 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1s0iA1 LYS 429 HG3 -0.01 0.04 -0.05 -0.04 1.46 1.39 1s0iA1 LYS 429 HD2 -0.04 0.06 0.12 -0.04 1.69 1.78 1s0iA1 LYS 429 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.65 1s0iA1 LYS 429 HE2 -0.03 0.01 0.05 -0.04 2.99 2.97 1s0iA1 LYS 429 HE3 -0.02 -0.02 0.04 -0.04 2.99 2.95 1s0iA1 THR 430 H 0.01 -0.07 -0.18 -0.55 8.28 7.50 1s0iA1 THR 430 HA 0.02 0.36 1.09 -0.75 4.39 5.10 1s0iA1 THR 430 HB 0.03 0.06 0.18 -0.04 4.32 4.55 1s0iA1 THR 430 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.07 1s0iA1 GLU 431 H 0.03 0.02 -0.12 -0.55 8.60 7.99 1s0iA1 GLU 431 HA 0.11 0.34 1.05 -0.75 4.29 5.03 1s0iA1 GLU 431 HB2 0.07 -0.16 -0.04 -0.04 2.09 1.92 1s0iA1 GLU 431 HB3 0.11 0.07 -0.10 -0.04 1.99 2.02 1s0iA1 GLU 431 HG2 0.08 0.16 -0.11 -0.04 2.34 2.43 1s0iA1 GLU 431 HG3 0.06 -0.13 -0.32 -0.04 2.34 1.91 1s0iA1 TRP 432 H 0.23 0.78 0.24 -0.55 7.97 8.68 1s0iA1 TRP 432 HA -0.08 0.16 0.81 -0.75 4.62 4.74 1s0iA1 TRP 432 HB2 -0.05 0.03 -0.08 -0.04 3.23 3.08 1s0iA1 TRP 432 HB3 -0.17 -0.11 0.12 -0.04 3.23 3.02 1s0iA1 TRP 432 HD1 -0.15 0.20 0.02 -0.04 7.22 7.25 1s0iA1 TRP 432 HE1 -0.17 0.43 -0.16 -0.04 10.20 10.26 1s0iA1 TRP 432 HE3 0.00 -0.01 -0.14 -0.04 7.59 7.40 1s0iA1 TRP 432 HZ2 -0.07 0.03 0.00 -0.04 7.44 7.36 1s0iA1 TRP 432 HZ3 0.15 0.01 -0.13 -0.04 7.13 7.11 1s0iA1 TRP 432 HH2 0.06 0.00 -0.16 -0.04 7.19 7.05 1s0iA1 GLU 433 H 0.24 0.60 0.20 -0.55 8.60 9.09 1s0iA1 GLU 433 HA 0.08 -0.00 0.33 -0.75 4.29 3.95 1s0iA1 GLU 433 HB2 0.07 0.04 -0.05 -0.04 2.09 2.11 1s0iA1 GLU 433 HB3 0.07 0.08 -0.13 -0.04 1.99 1.97 1s0iA1 GLU 433 HG2 0.09 0.00 -0.16 -0.04 2.34 2.23 1s0iA1 GLU 433 HG3 0.09 -0.04 -0.23 -0.04 2.34 2.12 1s0iA1 ASP 434 H 0.11 0.11 0.10 -0.55 8.40 8.17 1s0iA1 ASP 434 HA 0.01 0.20 0.66 -0.75 4.63 4.75 1s0iA1 ASP 434 HB2 0.32 0.49 -0.00 -0.04 2.71 3.48 1s0iA1 ASP 434 HB3 0.26 -0.09 0.03 -0.04 2.70 2.85 1s0iA1 ALA 435 H -0.12 0.74 0.42 -0.55 8.40 8.89 1s0iA1 ALA 435 HA -0.11 0.08 0.51 -0.75 4.34 4.07 1s0iA1 ALA 435 HB3 -0.86 -0.00 0.11 -0.04 1.41 0.61 1s0iA1 TYR 436 H 0.30 -0.02 -0.17 -0.55 8.29 7.86 1s0iA1 TYR 436 HA 0.52 0.22 0.60 -0.75 4.56 5.14 1s0iA1 TYR 436 HB2 0.16 -0.02 0.12 -0.04 3.06 3.28 1s0iA1 TYR 436 HB3 0.04 0.02 0.14 -0.04 2.98 3.14 1s0iA1 TYR 436 HD2 -0.01 -0.11 -0.05 -0.04 7.15 6.93 1s0iA1 TYR 436 HE2 0.09 0.04 -0.07 -0.04 6.85 6.87 1s0iA1 ARG 437 H 0.29 0.33 -0.60 -0.55 8.46 7.93 1s0iA1 ARG 437 HA 0.28 0.05 0.20 -0.75 4.34 4.12 1s0iA1 ARG 437 HB2 0.27 0.14 -0.15 -0.04 1.90 2.11 1s0iA1 ARG 437 HB3 0.26 -0.03 0.13 -0.04 1.80 2.12 1s0iA1 ARG 437 HG2 0.18 -0.02 -0.05 -0.04 1.67 1.74 1s0iA1 ARG 437 HG3 0.26 0.14 -0.34 -0.04 1.67 1.69 1s0iA1 ARG 437 HD2 0.11 0.00 -0.04 -0.04 3.22 3.25 1s0iA1 ARG 437 HD3 0.03 0.00 -0.08 -0.04 3.22 3.14 1s0iA1 CYS 438 H 0.42 -0.09 -0.34 -0.55 8.50 7.94 1s0iA1 CYS 438 HA 0.43 0.24 1.00 -0.75 4.58 5.50 1s0iA1 CYS 438 HB2 0.35 -0.06 0.05 -0.04 2.97 3.27 1s0iA1 CYS 438 HB3 0.31 0.17 0.04 -0.04 2.97 3.45 1s0iA1 VAL 439 H 0.35 0.01 0.04 -0.55 8.24 8.09 1s0iA1 VAL 439 HA 0.15 0.26 1.01 -0.75 4.13 4.80 1s0iA1 VAL 439 HB 0.19 -0.10 0.12 -0.04 2.12 2.29 1s0iA1 VAL 439 HG13 -0.01 0.07 -0.05 -0.04 0.97 0.94 1s0iA1 VAL 439 HG23 -0.39 0.00 -0.15 -0.04 0.95 0.37 1s0iA1 ASN 440 H 0.19 0.17 0.07 -0.55 8.53 8.41 1s0iA1 ASN 440 HA 0.17 0.06 0.93 -0.75 4.76 5.16 1s0iA1 ASN 440 HB2 0.13 0.01 -0.01 -0.04 2.88 2.97 1s0iA1 ASN 440 HB3 0.12 0.14 -0.01 -0.04 2.79 3.00 1s0iA1 ASN 440 HD21 0.11 0.01 -0.08 -0.04 7.03 7.03 1s0iA1 ASN 440 HD22 0.10 0.03 -0.08 -0.04 7.74 7.75 1s0iA1 ALA 441 H -0.02 0.52 0.32 -0.55 8.40 8.68 1s0iA1 ALA 441 HA 0.24 0.31 1.06 -0.75 4.34 5.19 1s0iA1 ALA 441 HB3 -0.11 -0.04 -0.10 -0.04 1.41 1.12 1s0iA1 SER 442 H 0.15 0.53 0.37 -0.55 8.46 8.97 1s0iA1 SER 442 HA 0.11 0.18 0.90 -0.75 4.49 4.93 1s0iA1 SER 442 HB2 0.07 0.06 0.14 -0.04 3.95 4.18 1s0iA1 SER 442 HB3 0.08 -0.02 0.14 -0.04 3.93 4.08 1s0iA1 THR 443 H 0.09 0.55 0.30 -0.55 8.28 8.66 1s0iA1 THR 443 HA 0.16 0.32 1.18 -0.75 4.39 5.30 1s0iA1 THR 443 HB 0.16 0.01 -0.05 -0.04 4.32 4.41 1s0iA1 THR 443 HG23 0.14 -0.01 -0.42 -0.04 1.22 0.89 1s0iA1 ALA 444 H 0.18 0.59 0.28 -0.55 8.40 8.90 1s0iA1 ALA 444 HA 0.05 0.03 0.59 -0.75 4.34 4.26 1s0iA1 ALA 444 HB3 0.06 0.04 0.02 -0.04 1.41 1.48 1s0iA1 ASN 445 H 0.03 0.14 0.14 -0.55 8.53 8.30 1s0iA1 ASN 445 HA 0.01 0.00 0.38 -0.75 4.76 4.41 1s0iA1 ASN 445 HB2 0.10 0.04 0.04 -0.04 2.88 3.02 1s0iA1 ASN 445 HB3 0.05 0.06 0.30 -0.04 2.79 3.16 1s0iA1 ASN 445 HD21 0.03 0.02 -0.09 -0.04 7.03 6.95 1s0iA1 ASN 445 HD22 0.05 0.19 -0.03 -0.04 7.74 7.90 1s0iA1 ALA 446 H -0.04 0.07 -0.11 -0.55 8.40 7.77 1s0iA1 ALA 446 HA -0.31 0.43 1.10 -0.75 4.34 4.80 1s0iA1 ALA 446 HB3 -0.35 -0.00 -0.14 -0.04 1.41 0.87 1s0iA1 GLU 447 H -0.39 0.58 0.37 -0.55 8.60 8.62 1s0iA1 GLU 447 HA -0.18 0.13 0.92 -0.75 4.29 4.40 1s0iA1 GLU 447 HB2 -0.13 0.01 -0.06 -0.04 2.09 1.87 1s0iA1 GLU 447 HB3 -0.18 0.00 0.11 -0.04 1.99 1.89 1s0iA1 GLU 447 HG2 -0.14 0.16 -0.24 -0.04 2.34 2.08 1s0iA1 GLU 447 HG3 -0.11 -0.04 0.05 -0.04 2.34 2.19 1s0iA1 ARG 448 H -0.19 0.11 0.13 -0.55 8.46 7.96 1s0iA1 ARG 448 HA -0.33 0.17 0.56 -0.75 4.34 3.99 1s0iA1 ARG 448 HB2 -0.17 -0.08 0.13 -0.04 1.90 1.75 1s0iA1 ARG 448 HB3 -0.25 0.09 0.02 -0.04 1.80 1.62 1s0iA1 ARG 448 HG2 -0.27 0.06 -0.02 -0.04 1.67 1.39 1s0iA1 ARG 448 HG3 -0.19 -0.06 0.02 -0.04 1.67 1.40 1s0iA1 ARG 448 HD2 -0.19 0.04 0.08 -0.04 3.22 3.12 1s0iA1 ARG 448 HD3 -0.13 0.05 -0.05 -0.04 3.22 3.05 1s0iA1 VAL 449 H -0.25 0.67 0.29 -0.55 8.24 8.40 1s0iA1 VAL 449 HA -0.09 0.14 0.73 -0.75 4.13 4.16 1s0iA1 VAL 449 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1s0iA1 VAL 449 HG13 -0.11 0.01 -0.26 -0.04 0.97 0.56 1s0iA1 VAL 449 HG23 -0.10 0.02 -0.50 -0.04 0.95 0.33 1s0iA1 PRO 450 HA 0.32 -0.02 0.55 -0.51 4.44 4.78 1s0iA1 PRO 450 HB2 0.07 0.03 0.08 -0.04 2.28 2.42 1s0iA1 PRO 450 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 1s0iA1 PRO 450 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1s0iA1 PRO 450 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1s0iA1 PRO 450 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1s0iA1 PRO 450 HD3 -0.00 0.15 0.15 -0.04 3.65 3.91 1s0iA1 ASN 451 H 0.70 0.10 0.26 -0.55 8.53 9.04 1s0iA1 ASN 451 HA 0.18 -0.18 0.17 -0.75 4.76 4.18 1s0iA1 ASN 451 HB2 0.12 0.25 -0.32 -0.04 2.88 2.89 1s0iA1 ASN 451 HB3 0.12 -0.04 0.23 -0.04 2.79 3.06 1s0iA1 ASN 451 HD21 0.07 0.02 -0.05 -0.04 7.03 7.04 1s0iA1 ASN 451 HD22 0.09 0.17 -0.09 -0.04 7.74 7.86 1s0iA1 GLY 452 H -0.05 0.49 -0.30 -0.55 8.43 8.03 1s0iA1 GLY 452 HA2 0.20 0.07 0.34 -0.51 4.01 4.11 1s0iA1 GLY 452 HA3 0.10 0.18 0.60 -0.51 4.01 4.38 1s0iA1 LEU 453 H -0.39 0.59 0.32 -0.55 8.37 8.34 1s0iA1 LEU 453 HA -0.58 0.23 0.95 -0.75 4.35 4.20 1s0iA1 LEU 453 HB2 -1.40 -0.02 0.00 -0.04 1.64 0.18 1s0iA1 LEU 453 HB3 -1.33 0.00 -0.08 -0.04 1.64 0.20 1s0iA1 LEU 453 HG -1.84 -0.04 -0.42 -0.04 1.64 -0.70 1s0iA1 LEU 453 HD13 -0.92 -0.01 -0.21 -0.04 0.93 -0.26 1s0iA1 LEU 453 HD23 -0.60 0.03 -0.19 -0.04 0.89 0.10 1s0iA1 LYS 454 H -0.47 0.75 0.36 -0.55 8.42 8.50 1s0iA1 LYS 454 HA -0.16 0.18 1.13 -0.75 4.32 4.72 1s0iA1 LYS 454 HB2 -0.12 -0.03 0.01 -0.04 1.87 1.69 1s0iA1 LYS 454 HB3 -0.19 -0.02 0.15 -0.04 1.79 1.69 1s0iA1 LYS 454 HG2 -0.07 0.02 -0.25 -0.04 1.46 1.11 1s0iA1 LYS 454 HG3 0.05 0.03 -0.10 -0.04 1.46 1.40 1s0iA1 LYS 454 HD2 -0.17 -0.02 -0.09 -0.04 1.69 1.38 1s0iA1 LYS 454 HD3 -0.14 -0.01 -0.08 -0.04 1.68 1.40 1s0iA1 LYS 454 HE2 -0.17 -0.00 -0.12 -0.04 2.99 2.66 1s0iA1 LYS 454 HE3 -0.54 -0.01 -0.13 -0.04 2.99 2.27 1s0iA1 PHE 455 H 0.13 0.72 0.43 -0.55 8.34 9.07 1s0iA1 PHE 455 HA -0.04 0.36 1.17 -0.75 4.62 5.35 1s0iA1 PHE 455 HB2 0.01 0.02 0.18 -0.04 3.15 3.32 1s0iA1 PHE 455 HB3 0.00 -0.01 0.09 -0.04 3.06 3.11 1s0iA1 PHE 455 HD2 -0.03 0.10 -0.01 -0.04 7.28 7.30 1s0iA1 PHE 455 HE2 -0.07 0.00 -0.20 -0.04 7.38 7.07 1s0iA1 PHE 455 HZ -0.24 -0.04 -0.19 -0.04 7.32 6.81 1s0iA1 ALA 456 H 0.15 0.48 0.39 -0.55 8.40 8.88 1s0iA1 ALA 456 HA 0.11 0.12 0.58 -0.75 4.34 4.39 1s0iA1 ALA 456 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.36 1s0iA1 GLY 457 H 0.06 0.03 -0.00 -0.55 8.43 7.98 1s0iA1 GLY 457 HA2 0.04 -0.05 0.36 -0.51 4.01 3.85 1s0iA1 GLY 457 HA3 0.04 0.18 0.36 -0.51 4.01 4.08 1s0iA1 VAL 458 H 0.03 0.06 0.14 -0.55 8.24 7.92 1s0iA1 VAL 458 HA 0.04 0.29 0.60 -0.75 4.13 4.31 1s0iA1 VAL 458 HB 0.02 -0.09 0.13 -0.04 2.12 2.14 1s0iA1 VAL 458 HG13 0.02 0.04 -0.03 -0.04 0.97 0.96 1s0iA1 VAL 458 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1s0iA1 GLY 459 H 0.05 0.26 0.12 -0.55 8.43 8.32 1s0iA1 GLY 459 HA2 0.04 -0.18 -0.33 -0.51 4.01 3.03 1s0iA1 GLY 459 HA3 0.03 0.09 0.47 -0.51 4.01 4.09 1s0iA1 GLY 460 H 0.05 0.44 -0.19 -0.55 8.43 8.18 1s0iA1 GLY 460 HA2 0.09 0.13 0.25 -0.51 4.01 3.97 1s0iA1 GLY 460 HA3 0.10 0.14 0.21 -0.51 4.01 3.94 1s0iA1 GLY 461 H 0.16 0.49 0.25 -0.55 8.43 8.79 1s0iA1 GLY 461 HA2 -1.12 0.14 0.07 -0.51 4.01 2.60 1s0iA1 GLY 461 HA3 -0.23 -0.04 0.44 -0.51 4.01 3.67 1s0iA1 ALA 462 H -0.20 0.57 0.22 -0.55 8.40 8.44 1s0iA1 ALA 462 HA 0.15 0.34 1.01 -0.75 4.34 5.09 1s0iA1 ALA 462 HB3 0.40 -0.04 -0.08 -0.04 1.41 1.66 1s0iA1 LEU 463 H 0.16 0.69 0.26 -0.55 8.37 8.93 1s0iA1 LEU 463 HA 0.26 0.28 0.98 -0.75 4.35 5.11 1s0iA1 LEU 463 HB2 0.03 0.09 -0.16 -0.04 1.64 1.56 1s0iA1 LEU 463 HB3 0.06 -0.07 0.13 -0.04 1.64 1.72 1s0iA1 LEU 463 HG -0.11 0.02 -0.14 -0.04 1.64 1.37 1s0iA1 LEU 463 HD13 -0.41 0.02 -0.10 -0.04 0.93 0.40 1s0iA1 LEU 463 HD23 0.04 -0.03 -0.31 -0.04 0.89 0.55 1s0iA1 TRP 464 H 0.46 0.74 0.22 -0.55 7.97 8.85 1s0iA1 TRP 464 HA 0.14 0.20 0.81 -0.75 4.62 5.01 1s0iA1 TRP 464 HB2 0.14 -0.01 -0.04 -0.04 3.23 3.28 1s0iA1 TRP 464 HB3 0.35 -0.12 0.16 -0.04 3.23 3.58 1s0iA1 TRP 464 HD1 0.14 0.19 -0.25 -0.04 7.22 7.25 1s0iA1 TRP 464 HE1 0.18 0.43 -0.01 -0.04 10.20 10.76 1s0iA1 TRP 464 HE3 -0.17 -0.01 -0.11 -0.04 7.59 7.26 1s0iA1 TRP 464 HZ2 0.07 -0.16 -0.08 -0.04 7.44 7.23 1s0iA1 TRP 464 HZ3 -0.29 0.03 -0.30 -0.04 7.13 6.53 1s0iA1 TRP 464 HH2 -0.13 0.03 -0.43 -0.04 7.19 6.62 1s0iA1 PRO 465 HA 0.10 0.01 0.36 -0.51 4.44 4.40 1s0iA1 PRO 465 HB2 -0.01 -0.02 -0.30 -0.04 2.28 1.91 1s0iA1 PRO 465 HB3 0.05 0.04 -0.07 -0.04 2.02 2.00 1s0iA1 PRO 465 HG2 0.02 -0.00 0.07 -0.04 2.03 2.07 1s0iA1 PRO 465 HG3 0.09 0.07 0.03 -0.04 2.03 2.18 1s0iA1 PRO 465 HD2 0.46 0.19 0.22 -0.04 3.68 4.51 1s0iA1 PRO 465 HD3 0.24 0.21 0.19 -0.04 3.65 4.25 1s0iA1 VAL 466 H -0.05 0.50 0.23 -0.55 8.24 8.37 1s0iA1 VAL 466 HA -0.17 0.08 0.61 -0.75 4.13 3.88 1s0iA1 VAL 466 HB -0.32 -0.03 -0.50 -0.04 2.12 1.23 1s0iA1 VAL 466 HG13 -0.34 0.01 -0.19 -0.04 0.97 0.40 1s0iA1 VAL 466 HG23 -0.63 0.01 -0.25 -0.04 0.95 0.02 1s0iA1 SER 467 H -0.14 0.61 0.24 -0.55 8.46 8.62 1s0iA1 SER 467 HA -0.07 0.10 0.43 -0.75 4.49 4.19 1s0iA1 SER 467 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.93 1s0iA1 SER 467 HB3 -0.09 0.10 0.01 -0.04 3.93 3.91 1s0iA1 GLN 468 H -0.03 0.33 -0.13 -0.55 8.47 8.10 1s0iA1 GLN 468 HA -0.02 0.08 0.40 -0.75 4.36 4.06 1s0iA1 GLN 468 HB2 0.01 -0.07 0.02 -0.04 2.15 2.07 1s0iA1 GLN 468 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 1s0iA1 GLN 468 HG2 0.01 -0.04 -0.04 -0.04 2.40 2.30 1s0iA1 GLN 468 HG3 0.07 0.08 -0.09 -0.04 2.39 2.42 1s0iA1 GLN 468 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1s0iA1 GLN 468 HE22 -0.00 -0.03 -0.05 -0.04 7.69 7.57 1s0iA1 GLN 469 H -0.06 0.44 -0.65 -0.55 8.47 7.65 1s0iA1 GLN 469 HA -0.01 -0.00 0.49 -0.75 4.36 4.08 1s0iA1 GLN 469 HB2 -0.10 0.09 0.01 -0.04 2.15 2.11 1s0iA1 GLN 469 HB3 -0.06 0.11 0.11 -0.04 2.02 2.14 1s0iA1 GLN 469 HG2 -0.11 -0.04 0.03 -0.04 2.40 2.23 1s0iA1 GLN 469 HG3 -0.15 0.01 -0.29 -0.04 2.39 1.92 1s0iA1 GLN 469 HE21 -1.26 -0.16 0.01 -0.04 6.97 5.51 1s0iA1 GLN 469 HE22 -0.61 0.62 0.12 -0.04 7.69 7.78 1s0iA1 GLY 470 H -0.03 0.51 -0.29 -0.55 8.43 8.07 1s0iA1 GLY 470 HA2 -0.01 0.02 0.23 -0.51 4.01 3.74 1s0iA1 GLY 470 HA3 0.01 -0.01 0.53 -0.51 4.01 4.03 1s0iA1 GLN 471 H 0.04 0.09 0.20 -0.55 8.47 8.26 1s0iA1 GLN 471 HA 0.02 0.14 0.34 -0.75 4.36 4.10 1s0iA1 GLN 471 HB2 0.09 -0.06 0.12 -0.04 2.15 2.26 1s0iA1 GLN 471 HB3 0.15 -0.06 0.07 -0.04 2.02 2.13 1s0iA1 GLN 471 HG2 0.11 -0.03 -0.27 -0.04 2.40 2.18 1s0iA1 GLN 471 HG3 0.07 0.13 -0.15 -0.04 2.39 2.40 1s0iA1 GLN 471 HE21 0.21 0.27 -0.06 -0.04 6.97 7.35 1s0iA1 GLN 471 HE22 0.12 0.39 -0.27 -0.04 7.69 7.88 1s0iA1 ASN 472 H 0.08 0.12 -0.16 -0.55 8.53 8.02 1s0iA1 ASN 472 HA -0.18 0.41 0.93 -0.75 4.76 5.16 1s0iA1 ASN 472 HB2 0.26 -0.03 0.06 -0.04 2.88 3.13 1s0iA1 ASN 472 HB3 -0.36 -0.02 -0.08 -0.04 2.79 2.28 1s0iA1 ASN 472 HD21 0.41 0.08 -0.12 -0.04 7.03 7.36 1s0iA1 ASN 472 HD22 0.54 -0.03 -0.05 -0.04 7.74 8.16 1s0iA1 GLN 473 H -0.30 0.78 0.18 -0.55 8.47 8.58 1s0iA1 GLN 473 HA -0.16 0.11 0.63 -0.75 4.36 4.19 1s0iA1 GLN 473 HB2 -0.14 0.18 0.15 -0.04 2.15 2.31 1s0iA1 GLN 473 HB3 -0.08 -0.16 -0.07 -0.04 2.02 1.68 1s0iA1 GLN 473 HG2 -0.08 -0.01 -0.13 -0.04 2.40 2.15 1s0iA1 GLN 473 HG3 -0.08 0.14 -0.49 -0.04 2.39 1.92 1s0iA1 GLN 473 HE21 -0.02 -0.14 0.01 -0.04 6.97 6.78 1s0iA1 GLN 473 HE22 -0.04 0.56 0.07 -0.04 7.69 8.24 1s0iA1 ARG 474 H -0.23 0.28 0.07 -0.55 8.46 8.03 1s0iA1 ARG 474 HA -0.27 0.09 0.22 -0.75 4.34 3.63 1s0iA1 ARG 474 HB2 -0.31 0.02 0.02 -0.04 1.90 1.59 1s0iA1 ARG 474 HB3 -0.01 -0.03 0.10 -0.04 1.80 1.82 1s0iA1 ARG 474 HG2 -0.03 -0.05 -0.07 -0.04 1.67 1.48 1s0iA1 ARG 474 HG3 -0.09 0.03 -0.06 -0.04 1.67 1.51 1s0iA1 ARG 474 HD2 -0.09 -0.04 -0.01 -0.04 3.22 3.05 1s0iA1 ARG 474 HD3 0.14 0.12 0.12 -0.04 3.22 3.56 1s0iA1 TYR 475 H -0.19 0.13 -0.35 -0.55 8.29 7.33 1s0iA1 TYR 475 HA -0.68 0.25 0.82 -0.75 4.56 4.19 1s0iA1 TYR 475 HB2 -0.39 0.04 0.04 -0.04 3.06 2.71 1s0iA1 TYR 475 HB3 -0.65 -0.06 0.11 -0.04 2.98 2.35 1s0iA1 TYR 475 HD2 -0.23 0.13 -0.33 -0.04 7.15 6.67 1s0iA1 TYR 475 HE2 -0.82 -0.00 -0.11 -0.04 6.85 5.87 1s0iA1 HIS 476 H -0.09 0.46 -0.41 -0.55 8.41 7.82 1s0iA1 HIS 476 HA -0.20 -0.01 0.36 -0.75 4.63 4.02 1s0iA1 HIS 476 HB2 -0.19 0.15 0.00 -0.04 3.26 3.18 1s0iA1 HIS 476 HB3 -0.15 0.09 -0.11 -0.04 3.20 2.98 1s0iA1 HIS 476 HD2 0.03 0.05 -0.24 -0.04 6.97 6.77 1s0iA1 HIS 476 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 1s0iA1 PHE 477 H -0.03 0.17 -0.44 -0.55 8.34 7.49 1s0iA1 PHE 477 HA 0.10 0.27 0.39 -0.75 4.62 4.63 1s0iA1 PHE 477 HB2 0.00 0.00 0.15 -0.04 3.15 3.26 1s0iA1 PHE 477 HB3 -0.04 0.05 -0.15 -0.04 3.06 2.88 1s0iA1 PHE 477 HD2 -0.01 0.19 -0.11 -0.04 7.28 7.31 1s0iA1 PHE 477 HE2 -0.10 0.05 -0.01 -0.04 7.38 7.28 1s0iA1 PHE 477 HZ -0.57 -0.09 -0.13 -0.04 7.32 6.49 1s0iA1 ALA 478 H -0.76 0.57 -0.50 -0.55 8.40 7.17 1s0iA1 ALA 478 HA 0.27 0.24 0.06 -0.75 4.34 4.15 1s0iA1 ALA 478 HB3 -0.37 -0.02 -0.04 -0.04 1.41 0.94 1s0iA1 ASN 479 H -0.26 0.50 -0.34 -0.55 8.53 7.89 1s0iA1 ASN 479 HA -0.17 -0.05 0.42 -0.75 4.76 4.20 1s0iA1 ASN 479 HB2 -0.45 0.15 0.03 -0.04 2.88 2.57 1s0iA1 ASN 479 HB3 -0.40 0.03 0.06 -0.04 2.79 2.44 1s0iA1 ASN 479 HD21 -0.50 -0.11 -0.01 -0.04 7.03 6.37 1s0iA1 ASN 479 HD22 -1.21 0.17 0.08 -0.04 7.74 6.74 1s0iA1 HIS 480 H 0.10 0.53 -0.42 -0.55 8.41 8.08 1s0iA1 HIS 480 HA 0.02 0.08 0.84 -0.75 4.63 4.81 1s0iA1 HIS 480 HB2 0.07 0.22 0.07 -0.04 3.26 3.58 1s0iA1 HIS 480 HB3 0.04 -0.14 -0.02 -0.04 3.20 3.03 1s0iA1 HIS 480 HD2 0.01 0.21 -0.09 -0.04 6.97 7.06 1s0iA1 HIS 480 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 1s0iA1 ALA 481 H 0.25 0.62 0.19 -0.55 8.40 8.91 1s0iA1 ALA 481 HA 0.02 0.21 0.42 -0.75 4.34 4.24 1s0iA1 ALA 481 HB3 0.04 -0.03 0.04 -0.04 1.41 1.42 1s0iA1 PHE 482 H -0.21 0.50 0.27 -0.55 8.34 8.35 1s0iA1 PHE 482 HA 0.10 0.17 0.43 -0.75 4.62 4.57 1s0iA1 PHE 482 HB2 0.11 0.05 0.14 -0.04 3.15 3.41 1s0iA1 PHE 482 HB3 0.20 0.07 -0.11 -0.04 3.06 3.18 1s0iA1 PHE 482 HD2 -0.00 0.15 -0.32 -0.04 7.28 7.06 1s0iA1 PHE 482 HE2 0.02 -0.01 -0.17 -0.04 7.38 7.17 1s0iA1 PHE 482 HZ 0.08 -0.04 -0.15 -0.04 7.32 7.18 1s0iA1 THR 483 H 0.21 0.47 0.37 -0.55 8.28 8.78 1s0iA1 THR 483 HA -0.02 0.28 0.89 -0.75 4.39 4.79 1s0iA1 THR 483 HB 0.06 -0.08 0.19 -0.04 4.32 4.45 1s0iA1 THR 483 HG23 -0.09 -0.00 -0.08 -0.04 1.22 1.00 1s0iA1 LEU 484 H 0.13 0.70 0.35 -0.55 8.37 9.00 1s0iA1 LEU 484 HA -0.04 0.35 1.09 -0.75 4.35 5.00 1s0iA1 LEU 484 HB2 -0.21 -0.01 -0.02 -0.04 1.64 1.35 1s0iA1 LEU 484 HB3 0.05 -0.08 0.13 -0.04 1.64 1.70 1s0iA1 LEU 484 HG -0.10 0.04 -0.20 -0.04 1.64 1.34 1s0iA1 LEU 484 HD13 -0.37 0.05 -0.02 -0.04 0.93 0.55 1s0iA1 LEU 484 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.49 1s0iA1 VAL 485 H 0.01 0.61 0.43 -0.55 8.24 8.74 1s0iA1 VAL 485 HA -0.09 0.28 1.11 -0.75 4.13 4.67 1s0iA1 VAL 485 HB 0.06 -0.08 0.22 -0.04 2.12 2.27 1s0iA1 VAL 485 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.90 1s0iA1 VAL 485 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1s0iA1 ALA 486 H -0.21 0.59 0.46 -0.55 8.40 8.69 1s0iA1 ALA 486 HA 0.01 0.37 0.54 -0.75 4.34 4.51 1s0iA1 ALA 486 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 1s0iA1 SER 487 H 0.09 0.71 0.36 -0.55 8.46 9.08 1s0iA1 SER 487 HA 0.10 0.17 1.14 -0.75 4.49 5.14 1s0iA1 SER 487 HB2 0.13 -0.03 0.16 -0.04 3.95 4.17 1s0iA1 SER 487 HB3 0.14 0.01 0.05 -0.04 3.93 4.08 1s0iA1 VAL 488 H 0.11 0.76 0.44 -0.55 8.24 9.01 1s0iA1 VAL 488 HA 0.07 0.40 1.15 -0.75 4.13 4.99 1s0iA1 VAL 488 HB -0.00 -0.01 0.01 -0.04 2.12 2.09 1s0iA1 VAL 488 HG13 0.02 -0.01 -0.32 -0.04 0.97 0.62 1s0iA1 VAL 488 HG23 0.10 -0.01 -0.14 -0.04 0.95 0.87 1s0iA1 THR 489 H -0.05 0.56 0.34 -0.55 8.28 8.58 1s0iA1 THR 489 HA -0.01 0.26 0.69 -0.75 4.39 4.58 1s0iA1 THR 489 HB -0.12 -0.09 0.07 -0.04 4.32 4.14 1s0iA1 THR 489 HG23 -0.07 0.03 -0.36 -0.04 1.22 0.77 1s0iA1 ILE 490 H -0.17 0.26 0.15 -0.55 8.25 7.94 1s0iA1 ILE 490 HA -0.44 0.18 0.91 -0.75 4.18 4.08 1s0iA1 ILE 490 HB -0.52 -0.02 0.09 -0.04 1.89 1.40 1s0iA1 ILE 490 HG12 -1.45 0.04 -0.10 -0.04 1.49 -0.06 1s0iA1 ILE 490 HG13 -0.60 -0.07 -0.20 -0.04 1.21 0.31 1s0iA1 ILE 490 HG23 -0.57 -0.01 -0.17 -0.04 0.93 0.14 1s0iA1 ILE 490 HD13 -1.88 0.01 -0.13 -0.04 0.88 -1.17 1s0iA1 HIS 491 H -0.13 0.76 0.39 -0.55 8.41 8.89 1s0iA1 HIS 491 HA 0.05 0.12 0.72 -0.75 4.63 4.76 1s0iA1 HIS 491 HB2 0.03 0.05 -0.06 -0.04 3.26 3.24 1s0iA1 HIS 491 HB3 0.03 -0.02 0.02 -0.04 3.20 3.19 1s0iA1 HIS 491 HD2 0.01 0.02 -0.38 -0.04 6.97 6.58 1s0iA1 HIS 491 HE1 0.01 0.02 -0.13 -0.04 7.75 7.61 1s0iA1 GLU 492 H 0.09 0.25 0.12 -0.55 8.60 8.52 1s0iA1 GLU 492 HA 0.14 0.12 0.68 -0.75 4.29 4.48 1s0iA1 GLU 492 HB2 0.11 0.06 -0.08 -0.04 2.09 2.15 1s0iA1 GLU 492 HB3 0.12 -0.08 0.03 -0.04 1.99 2.03 1s0iA1 GLU 492 HG2 0.10 0.24 -0.34 -0.04 2.34 2.30 1s0iA1 GLU 492 HG3 0.09 -0.02 0.05 -0.04 2.34 2.42 1s0iA1 VAL 493 H 0.15 0.13 0.08 -0.55 8.24 8.05 1s0iA1 VAL 493 HA 0.34 0.10 0.53 -0.75 4.13 4.35 1s0iA1 VAL 493 HB 0.07 -0.04 0.13 -0.04 2.12 2.24 1s0iA1 VAL 493 HG13 -0.08 0.06 -0.04 -0.04 0.97 0.87 1s0iA1 VAL 493 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 1s0iA1 PRO 494 HA 0.06 0.10 0.35 -0.51 4.44 4.43 1s0iA1 PRO 494 HB2 -0.08 -0.20 -0.26 -0.04 2.28 1.69 1s0iA1 PRO 494 HB3 -0.10 0.07 -0.03 -0.04 2.02 1.92 1s0iA1 PRO 494 HG2 0.00 -0.01 -0.34 -0.04 2.03 1.64 1s0iA1 PRO 494 HG3 -0.24 0.06 -0.19 -0.04 2.03 1.62 1s0iA1 PRO 494 HD2 0.21 0.14 -0.07 -0.04 3.68 3.92 1s0iA1 PRO 494 HD3 0.49 0.17 0.16 -0.04 3.65 4.43 1s0iA1 LYS 495 H 0.01 0.10 0.11 -0.55 8.42 8.09 1s0iA1 LYS 495 HA 0.01 0.15 0.51 -0.75 4.32 4.24 1s0iA1 LYS 495 HB2 0.00 -0.05 0.13 -0.04 1.87 1.91 1s0iA1 LYS 495 HB3 0.00 0.02 -0.02 -0.04 1.79 1.75 1s0iA1 LYS 495 HG2 0.01 0.04 0.05 -0.04 1.46 1.53 1s0iA1 LYS 495 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 1s0iA1 LYS 495 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1s0iA1 LYS 495 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1s0iA1 LYS 495 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1s0iA1 LYS 495 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1s0iA1 GLY 496 H -0.03 -0.02 -0.28 -0.55 8.43 7.56 1s0iA1 GLY 496 HA2 -0.01 0.20 0.75 -0.51 4.01 4.44 1s0iA1 GLY 496 HA3 -0.02 -0.00 0.31 -0.51 4.01 3.79 1s0iA1 ALA 497 H -0.04 0.23 0.13 -0.55 8.40 8.17 1s0iA1 ALA 497 HA -0.13 0.33 0.84 -0.75 4.34 4.63 1s0iA1 ALA 497 HB3 -0.03 0.00 -0.06 -0.04 1.41 1.29 1s0iA1 SER 498 H -0.51 0.67 0.30 -0.55 8.46 8.37 1s0iA1 SER 498 HA -0.19 0.18 0.92 -0.75 4.49 4.65 1s0iA1 SER 498 HB2 -0.99 0.03 -0.02 -0.04 3.95 2.92 1s0iA1 SER 498 HB3 -0.23 0.06 -0.13 -0.04 3.93 3.59 1s0iA1 PRO 499 HA -0.02 0.11 0.56 -0.51 4.44 4.58 1s0iA1 PRO 499 HB2 -0.27 0.05 -0.30 -0.04 2.28 1.72 1s0iA1 PRO 499 HB3 -0.62 0.07 -0.11 -0.04 2.02 1.32 1s0iA1 PRO 499 HG2 -0.52 -0.05 -0.12 -0.04 2.03 1.30 1s0iA1 PRO 499 HG3 -2.07 0.05 -0.12 -0.04 2.03 -0.15 1s0iA1 PRO 499 HD2 -0.24 0.04 0.06 -0.04 3.68 3.51 1s0iA1 PRO 499 HD3 -0.27 0.17 0.10 -0.04 3.65 3.61 1s0iA1 LEU 500 H 0.14 0.52 0.38 -0.55 8.37 8.86 1s0iA1 LEU 500 HA 0.10 0.14 0.85 -0.75 4.35 4.69 1s0iA1 LEU 500 HB2 0.23 0.02 -0.09 -0.04 1.64 1.75 1s0iA1 LEU 500 HB3 0.06 0.03 -0.07 -0.04 1.64 1.61 1s0iA1 LEU 500 HG -0.07 -0.00 -0.18 -0.04 1.64 1.35 1s0iA1 LEU 500 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.75 1s0iA1 LEU 500 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.79 1s0iA1 LEU 501 H 0.06 0.39 0.33 -0.55 8.37 8.60 1s0iA1 LEU 501 HA -0.18 0.34 0.80 -0.75 4.35 4.56 1s0iA1 LEU 501 HB2 -0.04 0.03 -0.29 -0.04 1.64 1.30 1s0iA1 LEU 501 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.40 1s0iA1 LEU 501 HG -0.11 -0.01 -0.12 -0.04 1.64 1.36 1s0iA1 LEU 501 HD13 -0.05 0.05 0.03 -0.04 0.93 0.92 1s0iA1 LEU 501 HD23 -0.07 -0.01 -0.23 -0.04 0.89 0.54 1s0iA1 GLY 502 H -0.62 0.57 0.37 -0.55 8.43 8.21 1s0iA1 GLY 502 HA2 -0.16 0.10 0.52 -0.51 4.01 3.96 1s0iA1 GLY 502 HA3 -0.47 0.01 0.61 -0.51 4.01 3.65 1s0iA1 ALA 503 H 0.03 0.78 0.42 -0.55 8.40 9.08 1s0iA1 ALA 503 HA -0.16 0.21 1.01 -0.75 4.34 4.65 1s0iA1 ALA 503 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.37 1s0iA1 SER 504 H -0.28 0.81 0.34 -0.55 8.46 8.79 1s0iA1 SER 504 HA -0.00 0.07 0.89 -0.75 4.49 4.69 1s0iA1 SER 504 HB2 -0.05 0.03 -0.05 -0.04 3.95 3.83 1s0iA1 SER 504 HB3 -0.87 0.05 0.09 -0.04 3.93 3.16 1s0iA1 LEU 505 H -0.06 0.69 0.36 -0.55 8.37 8.81 1s0iA1 LEU 505 HA -0.11 0.05 0.66 -0.75 4.35 4.19 1s0iA1 LEU 505 HB2 -0.04 0.04 -0.08 -0.04 1.64 1.52 1s0iA1 LEU 505 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 1s0iA1 LEU 505 HG -0.04 -0.10 -0.29 -0.04 1.64 1.16 1s0iA1 LEU 505 HD13 -0.02 0.03 -0.18 -0.04 0.93 0.72 1s0iA1 LEU 505 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.61 1s0iA1 ASP 506 H -0.06 0.08 0.04 -0.55 8.40 7.91 1s0iA1 ASP 506 HA -0.02 0.37 0.94 -0.75 4.63 5.17 1s0iA1 ASP 506 HB2 -0.02 0.04 0.15 -0.04 2.71 2.83 1s0iA1 ASP 506 HB3 -0.03 0.10 -0.05 -0.04 2.70 2.68 1s0iA1 SER 507 H 0.01 0.19 0.11 -0.55 8.46 8.22 1s0iA1 SER 507 HA 0.15 0.17 0.34 -0.75 4.49 4.40 1s0iA1 SER 507 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.97 1s0iA1 SER 507 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 1s0iA1 SER 508 H -0.01 -0.04 -0.22 -0.55 8.46 7.64 1s0iA1 SER 508 HA -0.06 0.22 0.46 -0.75 4.49 4.36 1s0iA1 SER 508 HB2 -0.14 0.08 -0.00 -0.04 3.95 3.85 1s0iA1 SER 508 HB3 -0.07 0.04 0.03 -0.04 3.93 3.88 1s0iA1 GLY 509 H -0.04 0.03 -0.33 -0.55 8.43 7.55 1s0iA1 GLY 509 HA2 -0.11 0.03 0.17 -0.51 4.01 3.59 1s0iA1 GLY 509 HA3 -0.33 0.29 0.69 -0.51 4.01 4.15 1s0iA1 GLY 510 H -0.19 -0.04 -0.21 -0.55 8.43 7.45 1s0iA1 GLY 510 HA2 -0.20 0.17 0.30 -0.51 4.01 3.77 1s0iA1 GLY 510 HA3 -0.15 0.02 0.18 -0.51 4.01 3.55 1s0iA1 LYS 511 H -0.07 -0.09 -0.23 -0.55 8.42 7.47 1s0iA1 LYS 511 HA -0.03 0.27 0.79 -0.75 4.32 4.60 1s0iA1 LYS 511 HB2 -0.04 -0.18 0.08 -0.04 1.87 1.69 1s0iA1 LYS 511 HB3 -0.03 0.09 -0.04 -0.04 1.79 1.77 1s0iA1 LYS 511 HG2 -0.04 -0.07 -0.21 -0.04 1.46 1.10 1s0iA1 LYS 511 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 1s0iA1 LYS 511 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1s0iA1 LYS 511 HD3 -0.02 0.08 0.06 -0.04 1.68 1.76 1s0iA1 LYS 511 HE2 -0.03 0.15 -0.07 -0.04 2.99 3.00 1s0iA1 LYS 511 HE3 -0.03 -0.07 -0.08 -0.04 2.99 2.78 1s0iA1 LYS 512 H 0.01 0.33 -0.09 -0.55 8.42 8.11 1s0iA1 LYS 512 HA 0.03 -0.03 0.84 -0.75 4.32 4.41 1s0iA1 LYS 512 HB2 0.05 0.14 -0.14 -0.04 1.87 1.88 1s0iA1 LYS 512 HB3 0.11 -0.03 -0.18 -0.04 1.79 1.65 1s0iA1 LYS 512 HG2 0.15 -0.02 -0.24 -0.04 1.46 1.31 1s0iA1 LYS 512 HG3 0.03 0.00 -0.36 -0.04 1.46 1.09 1s0iA1 LYS 512 HD2 0.08 0.04 -0.17 -0.04 1.69 1.61 1s0iA1 LYS 512 HD3 0.21 -0.08 -0.20 -0.04 1.68 1.56 1s0iA1 LYS 512 HE2 0.16 -0.07 -0.19 -0.04 2.99 2.85 1s0iA1 LYS 512 HE3 0.13 -0.03 -0.16 -0.04 2.99 2.88 1s0iA1 LEU 513 H 0.03 0.54 0.30 -0.55 8.37 8.69 1s0iA1 LEU 513 HA 0.03 0.18 0.86 -0.75 4.35 4.66 1s0iA1 LEU 513 HB2 -0.01 -0.06 -0.03 -0.04 1.64 1.50 1s0iA1 LEU 513 HB3 0.04 0.01 0.09 -0.04 1.64 1.75 1s0iA1 LEU 513 HG 0.12 -0.01 -0.26 -0.04 1.64 1.44 1s0iA1 LEU 513 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1s0iA1 LEU 513 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 1s0iA1 LEU 514 H 0.09 0.30 0.23 -0.55 8.37 8.44 1s0iA1 LEU 514 HA 0.01 0.37 0.79 -0.75 4.35 4.77 1s0iA1 LEU 514 HB2 0.11 0.09 -0.14 -0.04 1.64 1.67 1s0iA1 LEU 514 HB3 0.23 -0.09 0.03 -0.04 1.64 1.76 1s0iA1 LEU 514 HG 0.04 -0.03 -0.22 -0.04 1.64 1.40 1s0iA1 LEU 514 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 1s0iA1 LEU 514 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1s0iA1 GLY 515 H -0.08 0.56 0.37 -0.55 8.43 8.74 1s0iA1 GLY 515 HA2 -0.01 0.14 0.94 -0.51 4.01 4.58 1s0iA1 GLY 515 HA3 0.13 -0.00 0.37 -0.51 4.01 3.99 1s0iA1 LEU 516 H 0.02 0.80 0.42 -0.55 8.37 9.07 1s0iA1 LEU 516 HA -0.00 0.19 0.85 -0.75 4.35 4.63 1s0iA1 LEU 516 HB2 -0.10 0.01 -0.03 -0.04 1.64 1.48 1s0iA1 LEU 516 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.65 1s0iA1 LEU 516 HG 0.12 0.03 -0.29 -0.04 1.64 1.47 1s0iA1 LEU 516 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.76 1s0iA1 LEU 516 HD23 -0.50 -0.01 -0.11 -0.04 0.89 0.23 1s0iA1 SER 517 H 0.11 0.70 0.17 -0.55 8.46 8.89 1s0iA1 SER 517 HA 0.13 0.07 0.91 -0.75 4.49 4.85 1s0iA1 SER 517 HB2 0.05 0.08 -0.06 -0.04 3.95 3.98 1s0iA1 SER 517 HB3 -0.05 0.02 -0.08 -0.04 3.93 3.79 1s0iA1 TYR 518 H -0.27 0.56 0.32 -0.55 8.29 8.34 1s0iA1 TYR 518 HA 0.15 0.24 0.88 -0.75 4.56 5.08 1s0iA1 TYR 518 HB2 -0.63 0.04 -0.00 -0.04 3.06 2.43 1s0iA1 TYR 518 HB3 -0.27 -0.00 -0.22 -0.04 2.98 2.45 1s0iA1 TYR 518 HD2 -0.17 -0.00 -0.22 -0.04 7.15 6.72 1s0iA1 TYR 518 HE2 -0.10 0.16 -0.21 -0.04 6.85 6.67 1s0iA1 ASP 519 H 0.40 0.44 0.22 -0.55 8.40 8.91 1s0iA1 ASP 519 HA -0.02 0.30 1.25 -0.75 4.63 5.41 1s0iA1 ASP 519 HB2 0.02 0.01 0.15 -0.04 2.71 2.84 1s0iA1 ASP 519 HB3 0.04 -0.01 -0.18 -0.04 2.70 2.51 1s0iA1 LYS 520 H 0.00 0.36 0.18 -0.55 8.42 8.41 1s0iA1 LYS 520 HA -0.03 0.12 0.37 -0.75 4.32 4.02 1s0iA1 LYS 520 HB2 -0.01 0.01 0.12 -0.04 1.87 1.95 1s0iA1 LYS 520 HB3 -0.01 0.09 -0.14 -0.04 1.79 1.69 1s0iA1 LYS 520 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 1s0iA1 LYS 520 HG3 -0.01 -0.04 -0.23 -0.04 1.46 1.14 1s0iA1 LYS 520 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1s0iA1 LYS 520 HD3 -0.00 0.19 0.09 -0.04 1.68 1.92 1s0iA1 LYS 520 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1s0iA1 LYS 520 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1s0iA1 ARG 521 H -0.04 0.03 -0.32 -0.55 8.46 7.59 1s0iA1 ARG 521 HA -0.02 0.23 0.80 -0.75 4.34 4.59 1s0iA1 ARG 521 HB2 -0.03 -0.03 0.02 -0.04 1.90 1.81 1s0iA1 ARG 521 HB3 -0.04 0.04 0.15 -0.04 1.80 1.91 1s0iA1 ARG 521 HG2 -0.02 0.05 -0.05 -0.04 1.67 1.62 1s0iA1 ARG 521 HG3 -0.02 -0.08 -0.12 -0.04 1.67 1.41 1s0iA1 ARG 521 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1s0iA1 ARG 521 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 1s0iA1 HIS 522 H -0.37 0.34 -0.42 -0.55 8.41 7.42 1s0iA1 HIS 522 HA -1.57 0.05 0.29 -0.75 4.63 2.65 1s0iA1 HIS 522 HB2 -0.52 0.16 -0.24 -0.04 3.26 2.62 1s0iA1 HIS 522 HB3 -1.02 0.08 0.34 -0.04 3.20 2.55 1s0iA1 HIS 522 HD2 -1.20 0.03 0.04 -0.04 6.97 5.79 1s0iA1 HIS 522 HE1 -0.14 -0.00 0.02 -0.04 7.75 7.58 1s0iA1 GLN 523 H -0.08 -0.08 -0.30 -0.55 8.47 7.47 1s0iA1 GLN 523 HA -0.20 0.27 0.87 -0.75 4.36 4.55 1s0iA1 GLN 523 HB2 0.03 -0.16 -0.10 -0.04 2.15 1.88 1s0iA1 GLN 523 HB3 0.07 0.08 -0.03 -0.04 2.02 2.09 1s0iA1 GLN 523 HG2 -0.08 0.27 -0.12 -0.04 2.40 2.43 1s0iA1 GLN 523 HG3 -0.06 -0.01 -0.21 -0.04 2.39 2.06 1s0iA1 GLN 523 HE21 0.03 -0.05 -0.13 -0.04 6.97 6.77 1s0iA1 GLN 523 HE22 0.01 0.38 -0.10 -0.04 7.69 7.95 1s0iA1 TRP 524 H 0.16 0.42 0.12 -0.55 7.97 8.12 1s0iA1 TRP 524 HA 0.20 0.12 0.84 -0.75 4.62 5.03 1s0iA1 TRP 524 HB2 0.08 0.14 0.13 -0.04 3.23 3.54 1s0iA1 TRP 524 HB3 0.04 -0.03 0.01 -0.04 3.23 3.21 1s0iA1 TRP 524 HD1 0.06 -0.03 0.03 -0.04 7.22 7.24 1s0iA1 TRP 524 HE1 -0.09 0.07 -0.07 -0.04 10.20 10.08 1s0iA1 TRP 524 HE3 -0.06 0.16 -0.05 -0.04 7.59 7.60 1s0iA1 TRP 524 HZ2 -1.21 0.01 -0.06 -0.04 7.44 6.14 1s0iA1 TRP 524 HZ3 -0.41 -0.02 -0.19 -0.04 7.13 6.46 1s0iA1 TRP 524 HH2 -0.49 -0.00 -0.12 -0.04 7.19 6.53 1s0iA1 GLN 525 H 0.34 0.73 0.10 -0.55 8.47 9.10 1s0iA1 GLN 525 HA 0.14 0.27 0.78 -0.75 4.36 4.79 1s0iA1 GLN 525 HB2 0.10 -0.14 -0.18 -0.04 2.15 1.89 1s0iA1 GLN 525 HB3 0.07 0.03 -0.15 -0.04 2.02 1.93 1s0iA1 GLN 525 HG2 0.09 0.10 -0.19 -0.04 2.40 2.36 1s0iA1 GLN 525 HG3 0.11 -0.05 -0.50 -0.04 2.39 1.91 1s0iA1 GLN 525 HE21 0.02 -0.02 -0.14 -0.04 6.97 6.79 1s0iA1 GLN 525 HE22 0.05 -0.03 -0.17 -0.04 7.69 7.50 1s0iA1 PRO 526 HA -0.12 0.17 0.78 -0.51 4.44 4.75 1s0iA1 PRO 526 HB2 -0.52 0.03 -0.08 -0.04 2.28 1.66 1s0iA1 PRO 526 HB3 -0.12 -0.05 0.07 -0.04 2.02 1.88 1s0iA1 PRO 526 HG2 0.14 0.10 0.02 -0.04 2.03 2.25 1s0iA1 PRO 526 HG3 0.09 -0.00 -0.01 -0.04 2.03 2.07 1s0iA1 PRO 526 HD2 0.11 0.30 0.11 -0.04 3.68 4.16 1s0iA1 PRO 526 HD3 0.17 0.05 -0.22 -0.04 3.65 3.61 1s0iA1 ILE 527 H -0.27 0.61 0.29 -0.55 8.25 8.33 1s0iA1 ILE 527 HA -0.12 0.20 0.76 -0.75 4.18 4.26 1s0iA1 ILE 527 HB -0.03 -0.19 0.04 -0.04 1.89 1.67 1s0iA1 ILE 527 HG12 0.01 0.05 -0.26 -0.04 1.49 1.25 1s0iA1 ILE 527 HG13 -0.02 0.04 -0.69 -0.04 1.21 0.50 1s0iA1 ILE 527 HG23 0.01 0.03 -0.25 -0.04 0.93 0.68 1s0iA1 ILE 527 HD13 0.06 -0.04 -0.24 -0.04 0.88 0.62 1s0iA1 TYR 528 H 0.04 0.32 -0.04 -0.55 8.29 8.06 1s0iA1 TYR 528 HA 0.02 0.11 0.85 -0.75 4.56 4.79 1s0iA1 TYR 528 HB2 0.01 0.02 0.11 -0.04 3.06 3.16 1s0iA1 TYR 528 HB3 0.00 0.07 -0.08 -0.04 2.98 2.93 1s0iA1 TYR 528 HD2 -0.00 0.05 -0.07 -0.04 7.15 7.09 1s0iA1 TYR 528 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.62 1s0iA1 GLY 529 H 0.08 0.55 0.07 -0.55 8.43 8.58 1s0iA1 GLY 529 HA2 0.04 0.25 0.42 -0.51 4.01 4.22 1s0iA1 GLY 529 HA3 0.05 -0.03 0.58 -0.51 4.01 4.11 1s0iA1 SER 530 H 0.03 0.11 0.20 -0.55 8.46 8.25 1s0iA1 SER 530 HA 0.02 0.18 0.79 -0.75 4.49 4.73 1s0iA1 SER 530 HB2 0.01 -0.02 0.16 -0.04 3.95 4.05 1s0iA1 SER 530 HB3 0.01 -0.04 0.04 -0.04 3.93 3.89 1s0iA1 THR 531 H 0.06 0.43 -0.09 -0.55 8.28 8.13 1s0iA1 THR 531 HA 0.04 0.00 0.51 -0.75 4.39 4.19 1s0iA1 THR 531 HB 0.13 0.12 0.14 -0.04 4.32 4.67 1s0iA1 THR 531 HG23 0.06 0.05 -0.03 -0.04 1.22 1.26 1s0iA1 PRO 532 HA 0.03 -0.02 0.46 -0.51 4.44 4.41 1s0iA1 PRO 532 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 1s0iA1 PRO 532 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1s0iA1 PRO 532 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1s0iA1 PRO 532 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1s0iA1 PRO 532 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1s0iA1 PRO 532 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1s0iA1 VAL 533 H 0.04 0.05 0.13 -0.55 8.24 7.91 1s0iA1 VAL 533 HA 0.08 0.16 0.55 -0.75 4.13 4.17 1s0iA1 VAL 533 HB 0.04 -0.09 0.08 -0.04 2.12 2.11 1s0iA1 VAL 533 HG13 0.05 0.04 -0.31 -0.04 0.97 0.71 1s0iA1 VAL 533 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.87 1s0iA1 THR 534 H 0.10 0.26 0.13 -0.55 8.28 8.23 1s0iA1 THR 534 HA 0.05 0.16 0.90 -0.75 4.39 4.75 1s0iA1 THR 534 HB 0.09 -0.00 0.15 -0.04 4.32 4.52 1s0iA1 THR 534 HG23 0.05 0.04 -0.06 -0.04 1.22 1.21 1s0iA1 PRO 535 HA 0.11 0.27 0.63 -0.51 4.44 4.95 1s0iA1 PRO 535 HB2 0.05 -0.02 -0.06 -0.04 2.28 2.21 1s0iA1 PRO 535 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.01 1s0iA1 PRO 535 HG2 0.04 -0.01 0.01 -0.04 2.03 2.02 1s0iA1 PRO 535 HG3 0.05 0.00 -0.06 -0.04 2.03 1.98 1s0iA1 PRO 535 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 1s0iA1 PRO 535 HD3 0.05 0.30 0.07 -0.04 3.65 4.02 1s0iA1 THR 536 H 0.17 0.58 0.34 -0.55 8.28 8.83 1s0iA1 THR 536 HA 0.09 0.07 0.67 -0.75 4.39 4.46 1s0iA1 THR 536 HB 0.10 0.21 -0.31 -0.04 4.32 4.28 1s0iA1 THR 536 HG23 0.16 0.01 -0.09 -0.04 1.22 1.27 1s0iA1 GLY 537 H 0.10 0.10 0.19 -0.55 8.43 8.27 1s0iA1 GLY 537 HA2 0.12 0.03 0.40 -0.51 4.01 4.05 1s0iA1 GLY 537 HA3 0.29 0.04 0.48 -0.51 4.01 4.31 1s0iA1 SER 538 H 0.17 0.24 0.27 -0.55 8.46 8.60 1s0iA1 SER 538 HA -0.29 0.34 0.78 -0.75 4.49 4.57 1s0iA1 SER 538 HB2 -0.21 0.10 0.15 -0.04 3.95 3.95 1s0iA1 SER 538 HB3 -0.09 0.06 -0.14 -0.04 3.93 3.71 1s0iA1 TRP 539 H -0.87 0.68 0.31 -0.55 7.97 7.54 1s0iA1 TRP 539 HA -0.06 0.13 0.74 -0.75 4.62 4.68 1s0iA1 TRP 539 HB2 -0.52 0.03 0.02 -0.04 3.23 2.73 1s0iA1 TRP 539 HB3 -1.31 0.01 -0.10 -0.04 3.23 1.79 1s0iA1 TRP 539 HD1 -2.05 -0.07 -0.48 -0.04 7.22 4.59 1s0iA1 TRP 539 HE1 -0.41 0.15 -0.35 -0.04 10.20 9.55 1s0iA1 TRP 539 HE3 -0.03 0.09 -0.76 -0.04 7.59 6.85 1s0iA1 TRP 539 HZ2 -0.07 0.17 -0.01 -0.04 7.44 7.50 1s0iA1 TRP 539 HZ3 -0.04 -0.06 -0.25 -0.04 7.13 6.73 1s0iA1 TRP 539 HH2 -0.16 -0.01 -0.08 -0.04 7.19 6.89 1s0iA1 GLU 540 H 0.65 0.21 0.14 -0.55 8.60 9.06 1s0iA1 GLU 540 HA 0.07 0.15 0.88 -0.75 4.29 4.64 1s0iA1 GLU 540 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 1s0iA1 GLU 540 HB3 0.19 -0.03 0.02 -0.04 1.99 2.12 1s0iA1 GLU 540 HG2 0.18 -0.12 -0.14 -0.04 2.34 2.22 1s0iA1 GLU 540 HG3 0.14 0.26 -0.23 -0.04 2.34 2.47 1s0iA1 MET 541 H 0.27 0.13 0.12 -0.55 8.47 8.44 1s0iA1 MET 541 HA 0.43 0.08 0.46 -0.75 4.52 4.74 1s0iA1 MET 541 HB2 0.37 -0.03 0.06 -0.04 2.15 2.51 1s0iA1 MET 541 HB3 0.20 -0.00 0.06 -0.04 2.03 2.25 1s0iA1 MET 541 HG2 0.18 0.10 -0.10 -0.04 2.63 2.77 1s0iA1 MET 541 HG3 0.25 -0.06 -0.34 -0.04 2.56 2.38 1s0iA1 MET 541 HE3 0.12 -0.01 -0.02 -0.04 2.10 2.16 1s0iA1 GLY 542 H 0.12 0.58 0.33 -0.55 8.43 8.91 1s0iA1 GLY 542 HA2 0.11 -0.00 0.29 -0.51 4.01 3.90 1s0iA1 GLY 542 HA3 0.11 0.06 0.39 -0.51 4.01 4.07 1s0iA1 LYS 543 H 0.16 0.35 -0.32 -0.55 8.42 8.07 1s0iA1 LYS 543 HA -0.02 0.09 0.74 -0.75 4.32 4.37 1s0iA1 LYS 543 HB2 0.06 -0.01 -0.03 -0.04 1.87 1.85 1s0iA1 LYS 543 HB3 0.08 0.02 0.11 -0.04 1.79 1.96 1s0iA1 LYS 543 HG2 -0.63 0.13 -0.15 -0.04 1.46 0.77 1s0iA1 LYS 543 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.35 1s0iA1 LYS 543 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1s0iA1 LYS 543 HD3 0.14 -0.09 0.01 -0.04 1.68 1.70 1s0iA1 LYS 543 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 1s0iA1 LYS 543 HE3 -0.07 0.03 0.02 -0.04 2.99 2.92 1s0iA1 ARG 544 H -0.10 0.11 0.20 -0.55 8.46 8.12 1s0iA1 ARG 544 HA -0.01 0.30 1.07 -0.75 4.34 4.94 1s0iA1 ARG 544 HB2 0.04 0.06 0.03 -0.04 1.90 1.98 1s0iA1 ARG 544 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 1s0iA1 ARG 544 HG2 0.03 -0.01 0.00 -0.04 1.67 1.64 1s0iA1 ARG 544 HG3 -0.02 -0.06 0.09 -0.04 1.67 1.63 1s0iA1 ARG 544 HD2 0.11 -0.01 -0.52 -0.04 3.22 2.76 1s0iA1 ARG 544 HD3 0.10 -0.01 -0.12 -0.04 3.22 3.15 1s0iA1 TYR 545 H 0.18 0.77 0.48 -0.55 8.29 9.17 1s0iA1 TYR 545 HA 0.18 0.15 0.94 -0.75 4.56 5.07 1s0iA1 TYR 545 HB2 0.16 -0.01 0.03 -0.04 3.06 3.20 1s0iA1 TYR 545 HB3 0.10 -0.03 0.04 -0.04 2.98 3.05 1s0iA1 TYR 545 HD2 0.23 -0.01 0.00 -0.04 7.15 7.34 1s0iA1 TYR 545 HE2 0.27 0.07 0.05 -0.04 6.85 7.20 1s0iA1 HIS 546 H 0.30 0.10 0.28 -0.55 8.41 8.54 1s0iA1 HIS 546 HA 0.11 0.27 1.02 -0.75 4.63 5.28 1s0iA1 HIS 546 HB2 0.33 0.09 0.09 -0.04 3.26 3.73 1s0iA1 HIS 546 HB3 0.13 -0.20 0.24 -0.04 3.20 3.32 1s0iA1 HIS 546 HD2 0.14 0.02 -0.02 -0.04 6.97 7.06 1s0iA1 HIS 546 HE1 0.03 -0.03 -0.16 -0.04 7.75 7.54 1s0iA1 VAL 547 H -0.33 0.85 0.45 -0.55 8.24 8.67 1s0iA1 VAL 547 HA -0.19 0.33 1.16 -0.75 4.13 4.67 1s0iA1 VAL 547 HB -0.15 0.01 0.11 -0.04 2.12 2.05 1s0iA1 VAL 547 HG13 -0.17 -0.01 -0.16 -0.04 0.97 0.59 1s0iA1 VAL 547 HG23 -0.23 -0.01 -0.20 -0.04 0.95 0.47 1s0iA1 VAL 548 H -0.05 0.55 0.34 -0.55 8.24 8.53 1s0iA1 VAL 548 HA -0.09 0.33 0.98 -0.75 4.13 4.60 1s0iA1 VAL 548 HB -0.06 -0.11 0.04 -0.04 2.12 1.94 1s0iA1 VAL 548 HG13 -0.14 -0.00 -0.22 -0.04 0.97 0.56 1s0iA1 VAL 548 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.62 1s0iA1 LEU 549 H 0.01 0.79 0.35 -0.55 8.37 8.97 1s0iA1 LEU 549 HA 0.05 0.29 1.12 -0.75 4.35 5.05 1s0iA1 LEU 549 HB2 0.17 -0.07 0.13 -0.04 1.64 1.83 1s0iA1 LEU 549 HB3 0.11 0.04 0.00 -0.04 1.64 1.74 1s0iA1 LEU 549 HG -0.02 -0.00 -0.18 -0.04 1.64 1.40 1s0iA1 LEU 549 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 1s0iA1 LEU 549 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1s0iA1 THR 550 H 0.02 0.58 0.34 -0.55 8.28 8.67 1s0iA1 THR 550 HA -0.28 0.33 1.27 -0.75 4.39 4.96 1s0iA1 THR 550 HB -0.13 0.04 0.13 -0.04 4.32 4.32 1s0iA1 THR 550 HG23 -0.06 -0.00 -0.13 -0.04 1.22 0.99 1s0iA1 MET 551 H -0.57 0.64 0.31 -0.55 8.47 8.31 1s0iA1 MET 551 HA -0.18 0.41 0.86 -0.75 4.52 4.86 1s0iA1 MET 551 HB2 -0.54 -0.04 -0.20 -0.04 2.15 1.32 1s0iA1 MET 551 HB3 -0.57 -0.02 -0.00 -0.04 2.03 1.40 1s0iA1 MET 551 HG2 -0.07 0.04 -0.30 -0.04 2.63 2.26 1s0iA1 MET 551 HG3 -0.00 -0.02 -0.20 -0.04 2.56 2.30 1s0iA1 MET 551 HE3 0.06 0.03 -0.45 -0.04 2.10 1.70 1s0iA1 ALA 552 H -0.08 0.69 0.29 -0.55 8.40 8.76 1s0iA1 ALA 552 HA -0.03 0.28 0.46 -0.75 4.34 4.29 1s0iA1 ALA 552 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 1s0iA1 ASN 553 H 0.01 0.28 0.20 -0.55 8.53 8.48 1s0iA1 ASN 553 HA 0.01 0.06 0.37 -0.75 4.76 4.45 1s0iA1 ASN 553 HB2 -0.02 0.16 -0.12 -0.04 2.88 2.86 1s0iA1 ASN 553 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1s0iA1 ASN 553 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.92 1s0iA1 ASN 553 HD22 -0.02 0.09 -0.31 -0.04 7.74 7.45 1s0iA1 LYS 554 H -0.01 0.12 -0.25 -0.55 8.42 7.73 1s0iA1 LYS 554 HA -0.01 0.04 0.25 -0.75 4.32 3.84 1s0iA1 LYS 554 HB2 -0.01 0.18 0.03 -0.04 1.87 2.03 1s0iA1 LYS 554 HB3 -0.01 -0.04 0.28 -0.04 1.79 1.98 1s0iA1 LYS 554 HG2 -0.01 0.04 0.03 -0.04 1.46 1.49 1s0iA1 LYS 554 HG3 0.00 -0.11 -0.25 -0.04 1.46 1.06 1s0iA1 LYS 554 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1s0iA1 LYS 554 HD3 -0.01 0.14 0.03 -0.04 1.68 1.81 1s0iA1 LYS 554 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 1s0iA1 LYS 554 HE3 0.01 0.02 -0.06 -0.04 2.99 2.91 1s0iA1 ILE 555 H -0.03 0.51 -0.38 -0.55 8.25 7.81 1s0iA1 ILE 555 HA -0.03 0.22 0.91 -0.75 4.18 4.53 1s0iA1 ILE 555 HB -0.04 0.02 0.02 -0.04 1.89 1.86 1s0iA1 ILE 555 HG12 -0.04 -0.02 -0.24 -0.04 1.49 1.15 1s0iA1 ILE 555 HG13 -0.03 0.19 -0.26 -0.04 1.21 1.07 1s0iA1 ILE 555 HG23 -0.06 -0.01 -0.41 -0.04 0.93 0.41 1s0iA1 ILE 555 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1s0iA1 GLY 556 H 0.01 0.77 0.32 -0.55 8.43 8.99 1s0iA1 GLY 556 HA2 -0.02 0.36 1.11 -0.51 4.01 4.95 1s0iA1 GLY 556 HA3 0.11 0.01 0.38 -0.51 4.01 4.00 1s0iA1 SER 557 H 0.01 0.67 0.43 -0.55 8.46 9.03 1s0iA1 SER 557 HA 0.05 -0.06 0.94 -0.75 4.49 4.67 1s0iA1 SER 557 HB2 0.06 -0.01 -0.04 -0.04 3.95 3.92 1s0iA1 SER 557 HB3 -0.23 0.01 0.05 -0.04 3.93 3.71 1s0iA1 VAL 558 H -0.10 0.19 0.22 -0.55 8.24 7.99 1s0iA1 VAL 558 HA 0.00 0.36 1.09 -0.75 4.13 4.83 1s0iA1 VAL 558 HB -0.06 -0.04 0.13 -0.04 2.12 2.11 1s0iA1 VAL 558 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.65 1s0iA1 VAL 558 HG23 -0.08 0.00 -0.17 -0.04 0.95 0.66 1s0iA1 TYR 559 H 0.15 0.72 0.35 -0.55 8.29 8.96 1s0iA1 TYR 559 HA -0.10 0.25 0.78 -0.75 4.56 4.73 1s0iA1 TYR 559 HB2 -0.07 -0.07 -0.01 -0.04 3.06 2.86 1s0iA1 TYR 559 HB3 -0.08 -0.06 -0.39 -0.04 2.98 2.41 1s0iA1 TYR 559 HD2 -0.06 0.12 -0.40 -0.04 7.15 6.78 1s0iA1 TYR 559 HE2 -0.05 0.01 -0.16 -0.04 6.85 6.60 1s0iA1 ILE 560 H -0.08 0.72 0.21 -0.55 8.25 8.56 1s0iA1 ILE 560 HA -0.19 0.34 1.06 -0.75 4.18 4.64 1s0iA1 ILE 560 HB -0.17 0.03 0.15 -0.04 1.89 1.86 1s0iA1 ILE 560 HG12 -0.52 -0.07 -0.30 -0.04 1.49 0.56 1s0iA1 ILE 560 HG13 -1.24 -0.00 -0.05 -0.04 1.21 -0.13 1s0iA1 ILE 560 HG23 -0.03 0.00 -0.04 -0.04 0.93 0.83 1s0iA1 ILE 560 HD13 -1.08 0.03 -0.03 -0.04 0.88 -0.23 1s0iA1 ASP 561 H -0.02 0.65 0.34 -0.55 8.40 8.82 1s0iA1 ASP 561 HA -0.64 0.01 0.41 -0.75 4.63 3.65 1s0iA1 ASP 561 HB2 -0.11 0.15 -0.02 -0.04 2.71 2.68 1s0iA1 ASP 561 HB3 -0.54 0.03 0.28 -0.04 2.70 2.43 1s0iA1 GLY 562 H -0.12 0.08 -0.39 -0.55 8.43 7.46 1s0iA1 GLY 562 HA2 -0.05 -0.02 0.09 -0.51 4.01 3.51 1s0iA1 GLY 562 HA3 -0.21 0.13 0.35 -0.51 4.01 3.78 1s0iA1 GLU 563 H -0.05 0.39 -0.50 -0.55 8.60 7.89 1s0iA1 GLU 563 HA 0.09 0.21 0.96 -0.75 4.29 4.80 1s0iA1 GLU 563 HB2 -0.02 0.06 0.05 -0.04 2.09 2.13 1s0iA1 GLU 563 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1s0iA1 GLU 563 HG2 -0.06 0.12 -0.23 -0.04 2.34 2.12 1s0iA1 GLU 563 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1s0iA1 PRO 564 HA -0.51 0.12 0.51 -0.51 4.44 4.05 1s0iA1 PRO 564 HB2 -0.22 0.15 -0.01 -0.04 2.28 2.15 1s0iA1 PRO 564 HB3 -0.55 -0.05 0.06 -0.04 2.02 1.44 1s0iA1 PRO 564 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 1s0iA1 PRO 564 HG3 -0.08 0.01 0.06 -0.04 2.03 1.98 1s0iA1 PRO 564 HD2 0.02 0.10 0.24 -0.04 3.68 3.99 1s0iA1 PRO 564 HD3 0.11 0.12 0.15 -0.04 3.65 3.99 1s0iA1 LEU 565 H -0.18 0.50 0.40 -0.55 8.37 8.54 1s0iA1 LEU 565 HA -0.03 0.05 0.58 -0.75 4.35 4.19 1s0iA1 LEU 565 HB2 -0.02 -0.04 0.09 -0.04 1.64 1.63 1s0iA1 LEU 565 HB3 0.03 0.06 0.05 -0.04 1.64 1.75 1s0iA1 LEU 565 HG -0.17 0.02 -0.02 -0.04 1.64 1.43 1s0iA1 LEU 565 HD13 -0.12 -0.01 -0.06 -0.04 0.93 0.70 1s0iA1 LEU 565 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1s0iA1 GLU 566 H 0.03 0.07 0.16 -0.55 8.60 8.31 1s0iA1 GLU 566 HA -0.01 0.03 0.51 -0.75 4.29 4.06 1s0iA1 GLU 566 HB2 0.02 0.01 0.16 -0.04 2.09 2.23 1s0iA1 GLU 566 HB3 0.04 -0.02 0.16 -0.04 1.99 2.13 1s0iA1 GLU 566 HG2 0.02 0.05 -0.17 -0.04 2.34 2.20 1s0iA1 GLU 566 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1s0iA1 GLY 567 H -0.03 0.12 0.20 -0.55 8.43 8.16 1s0iA1 GLY 567 HA2 -0.06 0.00 0.33 -0.51 4.01 3.78 1s0iA1 GLY 567 HA3 -0.02 0.09 0.43 -0.51 4.01 3.99 1s0iA1 SER 568 H -0.07 0.25 -0.24 -0.55 8.46 7.86 1s0iA1 SER 568 HA -0.16 0.13 0.49 -0.75 4.49 4.19 1s0iA1 SER 568 HB2 -0.05 0.12 0.09 -0.04 3.95 4.08 1s0iA1 SER 568 HB3 -0.16 -0.00 0.10 -0.04 3.93 3.83 1s0iA1 GLY 569 H -0.12 0.14 0.38 -0.55 8.43 8.29 1s0iA1 GLY 569 HA2 -0.10 0.01 0.22 -0.51 4.01 3.62 1s0iA1 GLY 569 HA3 -0.12 0.05 0.61 -0.51 4.01 4.04 1s0iA1 GLN 570 H -0.30 0.38 0.28 -0.55 8.47 8.28 1s0iA1 GLN 570 HA -0.19 0.19 0.87 -0.75 4.36 4.48 1s0iA1 GLN 570 HB2 -0.79 -0.06 0.01 -0.04 2.15 1.28 1s0iA1 GLN 570 HB3 -0.25 0.03 0.04 -0.04 2.02 1.80 1s0iA1 GLN 570 HG2 -0.71 0.01 -0.22 -0.04 2.40 1.44 1s0iA1 GLN 570 HG3 -0.65 0.00 -0.02 -0.04 2.39 1.68 1s0iA1 GLN 570 HE21 -0.13 -0.12 -0.05 -0.04 6.97 6.63 1s0iA1 GLN 570 HE22 -0.22 0.31 -0.22 -0.04 7.69 7.52 1s0iA1 THR 571 H -0.08 0.12 0.17 -0.55 8.28 7.95 1s0iA1 THR 571 HA -0.02 0.25 0.71 -0.75 4.39 4.58 1s0iA1 THR 571 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 1s0iA1 THR 571 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1s0iA1 VAL 572 H 0.01 0.54 0.34 -0.55 8.24 8.58 1s0iA1 VAL 572 HA 0.06 0.21 0.96 -0.75 4.13 4.61 1s0iA1 VAL 572 HB 0.07 0.11 0.21 -0.04 2.12 2.47 1s0iA1 VAL 572 HG13 0.16 -0.02 -0.05 -0.04 0.97 1.03 1s0iA1 VAL 572 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 1s0iA1 VAL 573 H 0.00 0.27 0.11 -0.55 8.24 8.06 1s0iA1 VAL 573 HA -0.01 0.16 0.84 -0.75 4.13 4.36 1s0iA1 VAL 573 HB -0.01 -0.03 0.25 -0.04 2.12 2.28 1s0iA1 VAL 573 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1s0iA1 VAL 573 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 1s0iA1 PRO 574 HA -0.00 0.11 0.25 -0.51 4.44 4.29 1s0iA1 PRO 574 HB2 -0.00 -0.01 -0.07 -0.04 2.28 2.16 1s0iA1 PRO 574 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 1s0iA1 PRO 574 HG2 -0.00 -0.01 -0.00 -0.04 2.03 1.98 1s0iA1 PRO 574 HG3 0.00 0.02 0.00 -0.04 2.03 2.02 1s0iA1 PRO 574 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 1s0iA1 PRO 574 HD3 0.00 0.34 0.05 -0.04 3.65 4.01 1s0iA1 ASP 575 H -0.01 0.19 -0.19 -0.55 8.40 7.85 1s0iA1 ASP 575 HA -0.00 0.21 0.69 -0.75 4.63 4.78 1s0iA1 ASP 575 HB2 -0.00 -0.17 0.21 -0.04 2.71 2.70 1s0iA1 ASP 575 HB3 -0.00 0.12 -0.14 -0.04 2.70 2.64 1s0iA1 GLU 576 H 0.00 0.10 0.12 -0.55 8.60 8.28 1s0iA1 GLU 576 HA 0.01 0.14 0.42 -0.75 4.29 4.10 1s0iA1 GLU 576 HB2 0.00 -0.03 0.05 -0.04 2.09 2.08 1s0iA1 GLU 576 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1s0iA1 GLU 576 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1s0iA1 GLU 576 HG3 0.00 -0.04 0.07 -0.04 2.34 2.34 1s0iA1 ARG 577 H -0.00 -0.06 -0.30 -0.55 8.46 7.54 1s0iA1 ARG 577 HA -0.00 0.03 0.41 -0.75 4.34 4.03 1s0iA1 ARG 577 HB2 -0.01 -0.06 -0.03 -0.04 1.90 1.76 1s0iA1 ARG 577 HB3 -0.01 0.15 -0.05 -0.04 1.80 1.84 1s0iA1 ARG 577 HG2 -0.00 0.05 -0.01 -0.04 1.67 1.66 1s0iA1 ARG 577 HG3 -0.00 -0.12 -0.02 -0.04 1.67 1.49 1s0iA1 ARG 577 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 1s0iA1 ARG 577 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1s0iA1 THR 578 H -0.01 0.07 0.17 -0.55 8.28 7.97 1s0iA1 THR 578 HA -0.07 0.15 0.69 -0.75 4.39 4.41 1s0iA1 THR 578 HB -0.01 -0.05 0.11 -0.04 4.32 4.33 1s0iA1 THR 578 HG23 -0.20 0.06 -0.01 -0.04 1.22 1.03 1s0iA1 PRO 579 HA -0.07 0.00 0.38 -0.51 4.44 4.24 1s0iA1 PRO 579 HB2 -0.14 -0.04 -0.03 -0.04 2.28 2.03 1s0iA1 PRO 579 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 1s0iA1 PRO 579 HG2 -0.09 0.14 0.09 -0.04 2.03 2.13 1s0iA1 PRO 579 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 1s0iA1 PRO 579 HD2 -0.22 0.25 0.27 -0.04 3.68 3.94 1s0iA1 PRO 579 HD3 -0.09 0.19 0.29 -0.04 3.65 3.99 1s0iA1 ASP 580 H -0.09 0.13 0.03 -0.55 8.40 7.92 1s0iA1 ASP 580 HA -0.15 0.20 0.70 -0.75 4.63 4.62 1s0iA1 ASP 580 HB2 -0.05 0.07 -0.04 -0.04 2.71 2.64 1s0iA1 ASP 580 HB3 -0.06 -0.04 0.20 -0.04 2.70 2.76 1s0iA1 ILE 581 H -0.23 0.17 -0.14 -0.55 8.25 7.50 1s0iA1 ILE 581 HA -0.19 0.04 0.29 -0.75 4.18 3.57 1s0iA1 ILE 581 HB -0.37 0.00 -0.05 -0.04 1.89 1.43 1s0iA1 ILE 581 HG12 -0.20 -0.04 -0.20 -0.04 1.49 1.02 1s0iA1 ILE 581 HG13 -0.19 -0.06 -0.15 -0.04 1.21 0.77 1s0iA1 ILE 581 HG23 -0.58 -0.01 -0.26 -0.04 0.93 0.04 1s0iA1 ILE 581 HD13 -0.23 0.01 -0.34 -0.04 0.88 0.28 1s0iA1 SER 582 H -0.18 0.59 0.37 -0.55 8.46 8.69 1s0iA1 SER 582 HA -0.05 0.02 0.59 -0.75 4.49 4.29 1s0iA1 SER 582 HB2 -0.00 0.04 -0.32 -0.04 3.95 3.62 1s0iA1 SER 582 HB3 -0.07 0.12 -0.19 -0.04 3.93 3.74 1s0iA1 HIS 583 H -0.38 0.42 0.20 -0.55 8.41 8.11 1s0iA1 HIS 583 HA -0.23 0.06 0.55 -0.75 4.63 4.25 1s0iA1 HIS 583 HB2 0.08 0.13 -0.16 -0.04 3.26 3.27 1s0iA1 HIS 583 HB3 -0.00 0.01 -0.26 -0.04 3.20 2.90 1s0iA1 HIS 583 HD2 0.23 0.12 -0.64 -0.04 6.97 6.64 1s0iA1 HIS 583 HE1 0.00 0.02 -0.24 -0.04 7.75 7.49 1s0iA1 PHE 584 H 0.12 0.69 0.28 -0.55 8.34 8.87 1s0iA1 PHE 584 HA -0.12 0.20 1.17 -0.75 4.62 5.11 1s0iA1 PHE 584 HB2 0.24 -0.06 0.13 -0.04 3.15 3.42 1s0iA1 PHE 584 HB3 -0.01 0.07 0.06 -0.04 3.06 3.14 1s0iA1 PHE 584 HD2 -0.27 0.06 -0.07 -0.04 7.28 6.96 1s0iA1 PHE 584 HE2 -1.10 0.01 -0.11 -0.04 7.38 6.14 1s0iA1 PHE 584 HZ -0.85 0.03 -0.10 -0.04 7.32 6.37 1s0iA1 TYR 585 H -0.22 0.41 0.23 -0.55 8.29 8.16 1s0iA1 TYR 585 HA 0.25 0.35 1.03 -0.75 4.56 5.43 1s0iA1 TYR 585 HB2 0.14 0.29 0.06 -0.04 3.06 3.51 1s0iA1 TYR 585 HB3 0.35 0.01 -0.06 -0.04 2.98 3.23 1s0iA1 TYR 585 HD2 -0.03 0.05 -0.34 -0.04 7.15 6.79 1s0iA1 TYR 585 HE2 -0.01 -0.07 -0.38 -0.04 6.85 6.34 1s0iA1 VAL 586 H 0.14 0.61 0.23 -0.55 8.24 8.67 1s0iA1 VAL 586 HA 0.01 0.17 1.00 -0.75 4.13 4.56 1s0iA1 VAL 586 HB 0.19 -0.04 0.03 -0.04 2.12 2.25 1s0iA1 VAL 586 HG13 0.22 0.00 -0.12 -0.04 0.97 1.02 1s0iA1 VAL 586 HG23 0.05 -0.00 -0.34 -0.04 0.95 0.62 1s0iA1 GLY 587 H -0.01 0.84 0.22 -0.55 8.43 8.92 1s0iA1 GLY 587 HA2 -0.05 0.01 0.28 -0.51 4.01 3.74 1s0iA1 GLY 587 HA3 -0.60 0.04 0.33 -0.51 4.01 3.27 1s0iA1 GLY 588 H -0.06 0.13 -0.39 -0.55 8.43 7.57 1s0iA1 GLY 588 HA2 -0.18 -0.02 0.20 -0.51 4.01 3.50 1s0iA1 GLY 588 HA3 -0.13 0.37 0.49 -0.51 4.01 4.22 1s0iA1 TYR 589 H -0.04 0.14 0.07 -0.55 8.29 7.91 1s0iA1 TYR 589 HA -0.05 0.14 0.66 -0.75 4.56 4.56 1s0iA1 TYR 589 HB2 -0.06 -0.04 0.07 -0.04 3.06 2.99 1s0iA1 TYR 589 HB3 -0.07 0.15 0.03 -0.04 2.98 3.04 1s0iA1 TYR 589 HD2 -0.35 0.01 -0.05 -0.04 7.15 6.73 1s0iA1 TYR 589 HE2 -0.39 0.02 -0.11 -0.04 6.85 6.33 1s0iA1 LYS 590 H 0.04 0.48 -0.34 -0.55 8.42 8.04 1s0iA1 LYS 590 HA 0.04 0.28 -0.30 -0.75 4.32 3.58 1s0iA1 LYS 590 HB2 0.05 -0.10 -0.72 -0.04 1.87 1.06 1s0iA1 LYS 590 HB3 0.04 0.06 -0.06 -0.04 1.79 1.79 1s0iA1 LYS 590 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.32 1s0iA1 LYS 590 HG3 0.06 0.12 -0.28 -0.04 1.46 1.31 1s0iA1 LYS 590 HD2 0.06 -0.01 -0.47 -0.04 1.69 1.24 1s0iA1 LYS 590 HD3 0.08 0.03 -0.31 -0.04 1.68 1.43 1s0iA1 LYS 590 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.84 1s0iA1 LYS 590 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.89 1s0iA1 ARG 591 H 0.08 0.04 -0.33 -0.55 8.46 7.70 1s0iA1 ARG 591 HA 0.01 0.18 0.78 -0.75 4.34 4.56 1s0iA1 ARG 591 HB2 0.00 -0.06 0.04 -0.04 1.90 1.84 1s0iA1 ARG 591 HB3 -0.03 -0.15 -0.01 -0.04 1.80 1.57 1s0iA1 ARG 591 HG2 0.03 0.29 -0.57 -0.04 1.67 1.37 1s0iA1 ARG 591 HG3 -0.04 0.10 -0.01 -0.04 1.67 1.67 1s0iA1 ARG 591 HD2 -0.03 -0.19 -0.00 -0.04 3.22 2.96 1s0iA1 ARG 591 HD3 -0.02 0.29 0.02 -0.04 3.22 3.46 1s0iA1 SER 592 H 0.01 0.24 0.07 -0.55 8.46 8.24 1s0iA1 SER 592 HA 0.02 0.09 0.26 -0.75 4.49 4.10 1s0iA1 SER 592 HB2 0.01 0.03 -0.00 -0.04 3.95 3.95 1s0iA1 SER 592 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1s0iA1 GLY 593 H -0.01 -0.01 -0.31 -0.55 8.43 7.55 1s0iA1 GLY 593 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 1s0iA1 GLY 593 HA3 -0.03 -0.03 0.19 -0.51 4.01 3.64 1s0iA1 MET 594 H -0.01 0.26 -0.30 -0.55 8.47 7.87 1s0iA1 MET 594 HA -0.05 0.11 0.71 -0.75 4.52 4.54 1s0iA1 MET 594 HB2 0.09 0.05 0.13 -0.04 2.15 2.38 1s0iA1 MET 594 HB3 -0.01 -0.06 0.04 -0.04 2.03 1.95 1s0iA1 MET 594 HG2 -0.15 -0.10 -0.06 -0.04 2.63 2.28 1s0iA1 MET 594 HG3 -0.47 0.10 -0.01 -0.04 2.56 2.14 1s0iA1 MET 594 HE3 -0.87 0.01 -0.27 -0.04 2.10 0.93 1s0iA1 PRO 595 HA 0.02 0.18 0.33 -0.51 4.44 4.46 1s0iA1 PRO 595 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1s0iA1 PRO 595 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1s0iA1 PRO 595 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 1s0iA1 PRO 595 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 1s0iA1 PRO 595 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 1s0iA1 PRO 595 HD3 -0.02 0.15 0.29 -0.04 3.65 4.02 1s0iA1 THR 596 H 0.09 0.02 -0.36 -0.55 8.28 7.48 1s0iA1 THR 596 HA 0.02 0.04 0.33 -0.75 4.39 4.03 1s0iA1 THR 596 HB -0.03 -0.03 -0.05 -0.04 4.32 4.18 1s0iA1 THR 596 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 1s0iA1 ASP 597 H 0.00 0.17 0.02 -0.55 8.40 8.04 1s0iA1 ASP 597 HA 0.03 0.20 0.54 -0.75 4.63 4.65 1s0iA1 ASP 597 HB2 0.03 0.09 -0.11 -0.04 2.71 2.68 1s0iA1 ASP 597 HB3 0.03 -0.03 0.15 -0.04 2.70 2.80 1s0iA1 SER 598 H 0.03 0.27 -0.08 -0.55 8.46 8.13 1s0iA1 SER 598 HA 0.15 0.10 0.79 -0.75 4.49 4.77 1s0iA1 SER 598 HB2 0.01 0.11 -0.02 -0.04 3.95 4.01 1s0iA1 SER 598 HB3 0.12 0.04 -0.21 -0.04 3.93 3.84 1s0iA1 ARG 599 H 0.17 0.20 0.03 -0.55 8.46 8.30 1s0iA1 ARG 599 HA 0.15 0.48 0.98 -0.75 4.34 5.19 1s0iA1 ARG 599 HB2 0.13 -0.10 0.20 -0.04 1.90 2.09 1s0iA1 ARG 599 HB3 0.14 0.05 0.07 -0.04 1.80 2.02 1s0iA1 ARG 599 HG2 0.09 -0.04 -0.23 -0.04 1.67 1.46 1s0iA1 ARG 599 HG3 0.10 0.04 -0.13 -0.04 1.67 1.63 1s0iA1 ARG 599 HD2 0.08 0.01 -0.04 -0.04 3.22 3.22 1s0iA1 ARG 599 HD3 0.07 0.06 -0.02 -0.04 3.22 3.28 1s0iA1 VAL 600 H 0.20 0.57 0.27 -0.55 8.24 8.73 1s0iA1 VAL 600 HA -0.18 0.12 1.07 -0.75 4.13 4.39 1s0iA1 VAL 600 HB -0.08 0.06 0.00 -0.04 2.12 2.07 1s0iA1 VAL 600 HG13 -0.20 -0.08 -0.32 -0.04 0.97 0.34 1s0iA1 VAL 600 HG23 0.14 0.01 -0.18 -0.04 0.95 0.88 1s0iA1 THR 601 H -0.13 0.56 0.41 -0.55 8.28 8.57 1s0iA1 THR 601 HA 0.08 0.26 1.20 -0.75 4.39 5.18 1s0iA1 THR 601 HB 0.10 -0.07 0.12 -0.04 4.32 4.44 1s0iA1 THR 601 HG23 0.04 0.01 -0.29 -0.04 1.22 0.93 1s0iA1 VAL 602 H 0.10 0.71 0.35 -0.55 8.24 8.86 1s0iA1 VAL 602 HA 0.15 0.34 1.15 -0.75 4.13 5.02 1s0iA1 VAL 602 HB 0.54 -0.04 0.07 -0.04 2.12 2.65 1s0iA1 VAL 602 HG13 0.24 0.00 -0.10 -0.04 0.97 1.08 1s0iA1 VAL 602 HG23 0.20 -0.02 -0.19 -0.04 0.95 0.91 1s0iA1 ASN 603 H 0.17 0.69 0.35 -0.55 8.53 9.19 1s0iA1 ASN 603 HA 0.30 0.21 1.16 -0.75 4.76 5.67 1s0iA1 ASN 603 HB2 0.14 -0.07 -0.01 -0.04 2.88 2.90 1s0iA1 ASN 603 HB3 0.14 0.07 0.01 -0.04 2.79 2.97 1s0iA1 ASN 603 HD21 0.08 -0.03 -0.30 -0.04 7.03 6.74 1s0iA1 ASN 603 HD22 0.11 0.01 -0.22 -0.04 7.74 7.59 1s0iA1 ASN 604 H 0.20 0.46 0.41 -0.55 8.53 9.05 1s0iA1 ASN 604 HA 0.14 0.10 0.52 -0.75 4.76 4.76 1s0iA1 ASN 604 HB2 0.19 0.06 -0.17 -0.04 2.88 2.92 1s0iA1 ASN 604 HB3 0.33 -0.01 0.10 -0.04 2.79 3.17 1s0iA1 ASN 604 HD21 0.15 -0.12 0.02 -0.04 7.03 7.04 1s0iA1 ASN 604 HD22 0.16 0.13 -0.01 -0.04 7.74 7.98 1s0iA1 VAL 605 H -0.19 0.45 0.26 -0.55 8.24 8.21 1s0iA1 VAL 605 HA -0.02 0.45 0.90 -0.75 4.13 4.71 1s0iA1 VAL 605 HB -0.69 -0.18 0.19 -0.04 2.12 1.39 1s0iA1 VAL 605 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.76 1s0iA1 VAL 605 HG23 -0.30 0.00 -0.09 -0.04 0.95 0.52 1s0iA1 LEU 606 H 0.05 0.51 0.45 -0.55 8.37 8.83 1s0iA1 LEU 606 HA 0.09 0.24 1.17 -0.75 4.35 5.10 1s0iA1 LEU 606 HB2 0.09 -0.08 0.12 -0.04 1.64 1.74 1s0iA1 LEU 606 HB3 -0.19 0.00 0.02 -0.04 1.64 1.43 1s0iA1 LEU 606 HG -0.01 0.05 -0.29 -0.04 1.64 1.36 1s0iA1 LEU 606 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1s0iA1 LEU 606 HD23 -0.72 0.01 -0.05 -0.04 0.89 0.09 1s0iA1 LEU 607 H -0.08 0.54 0.36 -0.55 8.37 8.65 1s0iA1 LEU 607 HA -0.12 0.36 1.19 -0.75 4.35 5.04 1s0iA1 LEU 607 HB2 -0.53 0.00 -0.03 -0.04 1.64 1.04 1s0iA1 LEU 607 HB3 -0.44 -0.14 0.20 -0.04 1.64 1.21 1s0iA1 LEU 607 HG -0.27 0.00 -0.27 -0.04 1.64 1.06 1s0iA1 LEU 607 HD13 -0.50 0.04 0.03 -0.04 0.93 0.46 1s0iA1 LEU 607 HD23 -1.40 -0.01 -0.08 -0.04 0.89 -0.64 1s0iA1 TYR 608 H 0.13 0.72 0.45 -0.55 8.29 9.04 1s0iA1 TYR 608 HA -0.22 0.34 1.16 -0.75 4.56 5.08 1s0iA1 TYR 608 HB2 -0.09 -0.03 0.19 -0.04 3.06 3.09 1s0iA1 TYR 608 HB3 -0.14 -0.02 0.02 -0.04 2.98 2.79 1s0iA1 TYR 608 HD2 -0.11 0.07 -0.34 -0.04 7.15 6.73 1s0iA1 TYR 608 HE2 -0.10 -0.01 -0.28 -0.04 6.85 6.42 1s0iA1 ASN 609 H -0.27 0.49 0.30 -0.55 8.53 8.50 1s0iA1 ASN 609 HA -0.38 0.21 0.75 -0.75 4.76 4.59 1s0iA1 ASN 609 HB2 -0.96 0.12 0.30 -0.04 2.88 2.30 1s0iA1 ASN 609 HB3 -1.76 -0.01 0.14 -0.04 2.79 1.12 1s0iA1 ASN 609 HD21 -0.25 -0.09 0.12 -0.04 7.03 6.77 1s0iA1 ASN 609 HD22 -0.49 0.12 0.19 -0.04 7.74 7.51 1s0iA1 ARG 610 H 0.00 0.20 -0.49 -0.55 8.46 7.61 1s0iA1 ARG 610 HA -0.02 0.14 0.48 -0.75 4.34 4.19 1s0iA1 ARG 610 HB2 -0.05 -0.03 -0.04 -0.04 1.90 1.74 1s0iA1 ARG 610 HB3 -0.06 0.11 -0.29 -0.04 1.80 1.52 1s0iA1 ARG 610 HG2 -0.04 -0.08 -0.21 -0.04 1.67 1.30 1s0iA1 ARG 610 HG3 -0.10 -0.02 -0.59 -0.04 1.67 0.92 1s0iA1 ARG 610 HD2 -0.06 -0.01 -0.16 -0.04 3.22 2.94 1s0iA1 ARG 610 HD3 -0.05 -0.00 -0.20 -0.04 3.22 2.93 1s0iA1 GLN 611 H -0.05 0.15 0.03 -0.55 8.47 8.05 1s0iA1 GLN 611 HA -0.11 0.13 0.51 -0.75 4.36 4.14 1s0iA1 GLN 611 HB2 -0.08 0.07 -0.08 -0.04 2.15 2.02 1s0iA1 GLN 611 HB3 -0.06 -0.05 0.10 -0.04 2.02 1.97 1s0iA1 GLN 611 HG2 -0.06 0.13 -0.33 -0.04 2.40 2.10 1s0iA1 GLN 611 HG3 -0.07 -0.02 -0.09 -0.04 2.39 2.17 1s0iA1 GLN 611 HE21 -0.03 0.05 -0.10 -0.04 6.97 6.84 1s0iA1 GLN 611 HE22 -0.05 -0.02 -0.20 -0.04 7.69 7.38 1s0iA1 LEU 612 H -0.17 0.15 0.09 -0.55 8.37 7.89 1s0iA1 LEU 612 HA -0.20 0.03 0.37 -0.75 4.35 3.79 1s0iA1 LEU 612 HB2 -0.26 -0.01 -0.03 -0.04 1.64 1.30 1s0iA1 LEU 612 HB3 -0.26 -0.04 -0.05 -0.04 1.64 1.24 1s0iA1 LEU 612 HG -0.42 0.03 0.00 -0.04 1.64 1.21 1s0iA1 LEU 612 HD13 -0.61 0.01 -0.14 -0.04 0.93 0.15 1s0iA1 LEU 612 HD23 -0.76 -0.00 -0.13 -0.04 0.89 -0.04 1s0iA1 ASN 613 H -0.13 0.06 0.14 -0.55 8.53 8.05 1s0iA1 ASN 613 HA -0.07 0.25 0.61 -0.75 4.76 4.80 1s0iA1 ASN 613 HB2 -0.05 -0.04 0.16 -0.04 2.88 2.91 1s0iA1 ASN 613 HB3 -0.06 0.14 0.10 -0.04 2.79 2.92 1s0iA1 ASN 613 HD21 -0.06 0.05 0.02 -0.04 7.03 6.99 1s0iA1 ASN 613 HD22 -0.06 0.10 0.04 -0.04 7.74 7.78 1s0iA1 ALA 614 H -0.04 0.20 0.14 -0.55 8.40 8.15 1s0iA1 ALA 614 HA -0.09 0.14 0.28 -0.75 4.34 3.92 1s0iA1 ALA 614 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1s0iA1 GLU 615 H -0.04 0.08 -0.12 -0.55 8.60 7.97 1s0iA1 GLU 615 HA -0.03 0.14 0.42 -0.75 4.29 4.07 1s0iA1 GLU 615 HB2 -0.03 0.03 0.08 -0.04 2.09 2.14 1s0iA1 GLU 615 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.91 1s0iA1 GLU 615 HG2 -0.04 0.03 -0.26 -0.04 2.34 2.04 1s0iA1 GLU 615 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 1s0iA1 GLU 616 H -0.09 0.04 -0.29 -0.55 8.60 7.72 1s0iA1 GLU 616 HA -0.08 0.13 0.36 -0.75 4.29 3.94 1s0iA1 GLU 616 HB2 -0.17 0.04 0.08 -0.04 2.09 2.00 1s0iA1 GLU 616 HB3 -0.20 0.04 0.01 -0.04 1.99 1.80 1s0iA1 GLU 616 HG2 -0.10 0.09 0.02 -0.04 2.34 2.31 1s0iA1 GLU 616 HG3 -0.09 -0.09 0.02 -0.04 2.34 2.14 1s0iA1 ILE 617 H -0.14 0.44 -0.30 -0.55 8.25 7.70 1s0iA1 ILE 617 HA -0.11 0.03 0.38 -0.75 4.18 3.72 1s0iA1 ILE 617 HB -0.25 0.11 0.04 -0.04 1.89 1.76 1s0iA1 ILE 617 HG12 -0.32 -0.04 -0.12 -0.04 1.49 0.98 1s0iA1 ILE 617 HG13 -0.27 0.02 -0.20 -0.04 1.21 0.72 1s0iA1 ILE 617 HG23 -0.35 -0.00 -0.21 -0.04 0.93 0.32 1s0iA1 ILE 617 HD13 -0.78 -0.01 -0.23 -0.04 0.88 -0.18 1s0iA1 ARG 618 H -0.05 0.54 -0.11 -0.55 8.46 8.28 1s0iA1 ARG 618 HA 0.10 0.01 0.43 -0.75 4.34 4.14 1s0iA1 ARG 618 HB2 0.02 0.03 0.13 -0.04 1.90 2.05 1s0iA1 ARG 618 HB3 -0.00 0.05 0.19 -0.04 1.80 2.00 1s0iA1 ARG 618 HG2 0.03 -0.03 -0.03 -0.04 1.67 1.60 1s0iA1 ARG 618 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.49 1s0iA1 ARG 618 HD2 0.21 -0.01 0.05 -0.04 3.22 3.42 1s0iA1 ARG 618 HD3 0.08 -0.00 0.02 -0.04 3.22 3.27 1s0iA1 THR 619 H -0.03 0.56 -0.22 -0.55 8.28 8.04 1s0iA1 THR 619 HA -0.04 0.06 0.34 -0.75 4.39 3.99 1s0iA1 THR 619 HB -0.05 0.02 0.07 -0.04 4.32 4.32 1s0iA1 THR 619 HG23 -0.04 0.02 -0.33 -0.04 1.22 0.83 1s0iA1 LEU 620 H -0.03 0.46 -0.21 -0.55 8.37 8.04 1s0iA1 LEU 620 HA -0.01 0.04 0.37 -0.75 4.35 3.99 1s0iA1 LEU 620 HB2 0.07 0.05 0.11 -0.04 1.64 1.83 1s0iA1 LEU 620 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.68 1s0iA1 LEU 620 HG -0.03 0.10 0.06 -0.04 1.64 1.73 1s0iA1 LEU 620 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1s0iA1 LEU 620 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1s0iA1 PHE 621 H -0.04 0.56 -0.24 -0.55 8.34 8.07 1s0iA1 PHE 621 HA -1.29 -0.04 0.41 -0.75 4.62 2.94 1s0iA1 PHE 621 HB2 -0.33 -0.13 -0.01 -0.04 3.15 2.64 1s0iA1 PHE 621 HB3 -0.18 0.17 0.16 -0.04 3.06 3.17 1s0iA1 PHE 621 HD2 -0.14 -0.02 -0.00 -0.04 7.28 7.07 1s0iA1 PHE 621 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 1s0iA1 PHE 621 HZ 0.03 -0.01 0.02 -0.04 7.32 7.31 1s0iA1 LEU 622 H -0.18 0.66 -0.08 -0.55 8.37 8.22 1s0iA1 LEU 622 HA -0.64 -0.01 0.28 -0.75 4.35 3.23 1s0iA1 LEU 622 HB2 -0.13 0.10 0.11 -0.04 1.64 1.67 1s0iA1 LEU 622 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 1s0iA1 LEU 622 HG -0.08 0.12 0.07 -0.04 1.64 1.70 1s0iA1 LEU 622 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1s0iA1 LEU 622 HD23 -0.28 -0.02 -0.01 -0.04 0.89 0.53 1s0iA1 SER 623 H -0.14 0.40 -0.48 -0.55 8.46 7.69 1s0iA1 SER 623 HA -0.08 0.13 0.71 -0.75 4.49 4.50 1s0iA1 SER 623 HB2 -0.04 0.03 0.04 -0.04 3.95 3.94 1s0iA1 SER 623 HB3 -0.03 -0.10 0.11 -0.04 3.93 3.87 1s0iA1 GLN 624 H -0.13 0.47 -0.31 -0.55 8.47 7.95 1s0iA1 GLN 624 HA 0.07 0.03 0.17 -0.75 4.36 3.88 1s0iA1 GLN 624 HB2 0.19 -0.08 0.09 -0.04 2.15 2.31 1s0iA1 GLN 624 HB3 0.04 0.16 0.16 -0.04 2.02 2.35 1s0iA1 GLN 624 HG2 -0.06 0.10 0.05 -0.04 2.40 2.45 1s0iA1 GLN 624 HG3 0.06 -0.06 -0.18 -0.04 2.39 2.17 1s0iA1 GLN 624 HE21 0.30 -0.12 -0.07 -0.04 6.97 7.04 1s0iA1 GLN 624 HE22 -0.02 0.10 0.01 -0.04 7.69 7.73 1s0iA1 ASP 625 H -0.01 0.18 -0.37 -0.55 8.40 7.65 1s0iA1 ASP 625 HA 0.06 0.15 0.75 -0.75 4.63 4.83 1s0iA1 ASP 625 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 1s0iA1 ASP 625 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 1s0iA1 LEU 626 H 0.04 0.59 -0.19 -0.55 8.37 8.26 1s0iA1 LEU 626 HA 0.07 0.16 0.88 -0.75 4.35 4.70 1s0iA1 LEU 626 HB2 0.01 0.14 0.05 -0.04 1.64 1.80 1s0iA1 LEU 626 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1s0iA1 LEU 626 HG -0.00 -0.13 -0.18 -0.04 1.64 1.29 1s0iA1 LEU 626 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1s0iA1 LEU 626 HD23 0.02 0.01 -0.05 -0.04 0.89 0.84 1s0iA1 ILE 627 H 0.10 0.19 -0.06 -0.55 8.25 7.93 1s0iA1 ILE 627 HA 0.11 0.20 0.41 -0.75 4.18 4.14 1s0iA1 ILE 627 HB 0.06 -0.05 0.05 -0.04 1.89 1.91 1s0iA1 ILE 627 HG12 0.11 0.10 0.05 -0.04 1.49 1.72 1s0iA1 ILE 627 HG13 0.23 -0.05 -0.10 -0.04 1.21 1.24 1s0iA1 ILE 627 HG23 -0.00 0.05 -0.04 -0.04 0.93 0.90 1s0iA1 ILE 627 HD13 0.08 -0.01 -0.05 -0.04 0.88 0.86 1s0iA1 GLY 628 H 0.20 0.09 -0.32 -0.55 8.43 7.86 1s0iA1 GLY 628 HA2 0.22 0.02 0.21 -0.51 4.01 3.95 1s0iA1 GLY 628 HA3 0.15 -0.02 0.29 -0.51 4.01 3.91 1s0iA1 THR 629 H -0.10 -0.02 0.24 -0.55 8.28 7.85 1s0iA1 THR 629 HA 0.12 0.31 0.72 -0.75 4.39 4.79 1s0iA1 THR 629 HB -0.10 0.08 0.17 -0.04 4.32 4.42 1s0iA1 THR 629 HG23 -1.15 0.03 0.05 -0.04 1.22 0.11 1s0iA1 GLU 630 H -0.02 0.01 -0.17 -0.55 8.60 7.87 1s0iA1 GLU 630 HA -0.70 0.04 0.33 -0.75 4.29 3.20 1s0iA1 GLU 630 HB2 -0.24 -0.13 0.14 -0.04 2.09 1.81 1s0iA1 GLU 630 HB3 -0.13 0.04 0.04 -0.04 1.99 1.90 1s0iA1 GLU 630 HG2 -0.29 0.09 -0.35 -0.04 2.34 1.75 1s0iA1 GLU 630 HG3 -0.82 -0.00 0.01 -0.04 2.34 1.48 1s0iA1 ALA 631 H -0.12 0.12 -0.22 -0.55 8.40 7.63 1s0iA1 ALA 631 HA -0.18 0.07 0.33 -0.75 4.34 3.80 1s0iA1 ALA 631 HB3 -0.30 0.00 0.04 -0.04 1.41 1.11 1s0iA1 HIS 632 H 0.01 0.41 -0.52 -0.55 8.41 7.76 1s0iA1 HIS 632 HA 0.01 0.20 0.71 -0.75 4.63 4.79 1s0iA1 HIS 632 HB2 0.31 0.06 0.09 -0.04 3.26 3.67 1s0iA1 HIS 632 HB3 -0.05 -0.02 0.04 -0.04 3.20 3.13 1s0iA1 HIS 632 HD2 -0.05 0.00 -0.08 -0.04 6.97 6.79 1s0iA1 HIS 632 HE1 0.13 0.09 -0.06 -0.04 7.75 7.86