============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 23 0.900 -3.769 93.174 47.247 -99.200 -91.000 PHE 27 1.000 -9.056 80.742 41.958 -99.200 -91.000 PHE 32 1.000 -9.394 66.047 47.442 -99.200 -91.000 PHE 42 1.000 -14.030 53.241 59.338 -99.200 -91.000 TRP 51 1.040 -19.224 73.133 40.993 -99.200 -91.000 TRP6 51 1.020 -17.262 71.950 41.571 -99.200 -91.000 TRP 55 1.040 -17.060 75.068 45.985 -99.200 -91.000 TRP6 55 1.020 -18.438 73.221 46.518 -99.200 -91.000 TYR 60 0.840 -7.067 78.407 54.599 -99.200 -91.000 TYR 67 0.840 -5.047 63.231 70.986 -99.200 -91.000 PHE 72 1.000 3.304 71.267 76.653 -99.200 -91.000 PHE 75 1.000 4.461 76.497 73.994 -99.200 -91.000 TRP 81 1.040 2.968 71.961 65.256 -99.200 -91.000 TRP6 81 1.020 3.888 72.053 63.072 -99.200 -91.000 TYR 93 0.840 -14.321 70.432 50.930 -99.200 -91.000 TRP 97 1.040 -2.669 80.728 48.721 -99.200 -91.000 TRP6 97 1.020 -2.781 78.672 49.891 -99.200 -91.000 TRP 111 1.040 2.066 71.372 52.763 -99.200 -91.000 TRP6 111 1.020 4.342 70.965 53.289 -99.200 -91.000 TYR 113 0.840 -3.086 67.434 55.981 -99.200 -91.000 PHE 117 1.000 1.187 58.442 57.151 -99.200 -91.000 TYR 118 0.840 -1.389 61.858 65.833 -99.200 -91.000 TYR 127 0.840 1.133 72.774 57.102 -99.200 -91.000 TYR 131 0.840 3.332 84.904 53.706 -99.200 -91.000 TYR 134 0.840 4.355 88.955 45.890 -99.200 -91.000 TYR 145 0.840 -3.097 63.106 54.398 -99.200 -91.000 PHE 150 1.000 -12.720 59.431 61.730 -99.200 -91.000 PHE 152 1.000 -3.761 56.721 56.233 -99.200 -91.000 HIS 156 0.900 -5.197 42.597 52.058 -99.200 -91.000 TRP 176 1.040 -10.314 68.612 40.788 -99.200 -91.000 TRP6 176 1.020 -9.535 70.846 40.722 -99.200 -91.000 HIS 178 0.900 -2.583 64.563 34.482 -99.200 -91.000 PHE 183 1.000 -9.227 73.763 32.336 -99.200 -91.000 PHE 184 1.000 -7.907 76.550 39.316 -99.200 -91.000 PHE 194 1.000 5.801 71.941 48.788 -99.200 -91.000 HIS 206 0.900 0.744 59.630 46.717 -99.200 -91.000 PHE 216 1.000 4.809 61.987 41.809 -99.200 -91.000 TRP 230 1.040 7.795 57.345 61.681 -99.200 -91.000 TRP6 230 1.020 6.472 58.683 60.232 -99.200 -91.000 HIS 261 0.900 -24.213 48.221 61.276 -99.200 -91.000 TRP 276 1.040 -3.577 58.718 70.736 -99.200 -91.000 TRP6 276 1.020 -1.524 58.797 69.559 -99.200 -91.000 PHE 281 1.000 5.638 45.955 70.421 -99.200 -91.000 PHE 285 1.000 8.918 59.796 65.192 -99.200 -91.000 PHE 287 1.000 3.171 58.768 65.064 -99.200 -91.000 PHE 289 1.000 -6.658 52.912 63.784 -99.200 -91.000 PHE 297 1.000 -0.840 54.028 47.571 -99.200 -91.000 PHE 298 1.000 2.539 51.552 50.116 -99.200 -91.000 PHE 311 1.000 13.107 53.503 42.962 -99.200 -91.000 PHE 327 1.000 6.601 68.981 68.559 -99.200 -91.000 PHE 328 1.000 7.909 62.783 67.232 -99.200 -91.000 TYR 331 0.840 3.685 66.844 73.008 -99.200 -91.000 PHE 336 1.000 13.834 63.548 77.328 -99.200 -91.000 PHE 349 1.000 20.695 56.863 77.093 -99.200 -91.000 HIS 359 0.900 11.624 47.996 66.457 -99.200 -91.000 TYR 372 0.840 22.573 56.542 69.275 -99.200 -91.000 TRP 375 1.040 29.422 52.671 77.927 -99.200 -91.000 TRP6 375 1.020 27.815 52.361 79.631 -99.200 -91.000 HIS 395 0.900 13.961 53.048 65.167 -99.200 -91.000 HIS 403 0.900 17.710 51.047 53.307 -99.200 -91.000 PHE 404 1.000 13.075 57.426 49.120 -99.200 -91.000 TYR 408 0.840 14.495 58.079 43.705 -99.200 -91.000 PHE 411 1.000 17.471 50.585 40.328 -99.200 -91.000 TYR 416 0.840 20.227 68.548 43.013 -99.200 -91.000 TYR 418 0.840 16.460 69.545 53.554 -99.200 -91.000 PHE 419 1.000 22.171 68.014 60.011 -99.200 -91.000 PHE 420 1.000 16.050 74.459 58.905 -99.200 -91.000 HIS 422 0.900 18.679 79.841 61.979 -99.200 -91.000 TRP 429 1.040 7.983 73.944 70.466 -99.200 -91.000 TRP6 429 1.020 6.568 72.782 71.958 -99.200 -91.000 TRP 432 1.040 14.356 70.461 76.649 -99.200 -91.000 TRP6 432 1.020 13.616 68.472 75.575 -99.200 -91.000 HIS 437 0.900 9.539 65.360 62.497 -99.200 -91.000 TYR 439 0.840 8.650 74.158 65.292 -99.200 -91.000 PHE 443 1.000 13.719 79.650 58.908 -99.200 -91.000 PHE 445 1.000 4.240 75.816 52.972 -99.200 -91.000 TYR 455 0.840 10.516 83.674 61.531 -99.200 -91.000 HIS 468 0.900 15.219 81.359 42.940 -99.200 -91.000 TYR 469 0.840 19.359 76.679 47.823 -99.200 -91.000 TRP 470 1.040 11.643 73.141 49.456 -99.200 -91.000 TRP6 470 1.020 13.841 72.981 50.353 -99.200 -91.000 PHE 473 1.000 13.909 68.982 42.908 -99.200 -91.000 HIS 483 0.900 24.445 79.668 32.063 -99.200 -91.000 TRP 489 1.040 21.752 70.981 47.608 -99.200 -91.000 TRP6 489 1.020 19.637 71.624 48.461 -99.200 -91.000 PHE 492 1.000 23.259 60.987 48.303 -99.200 -91.000 PHE 499 1.000 25.430 66.180 54.721 -99.200 -91.000 HIS 510 0.900 29.149 69.500 56.297 -99.200 -91.000 PHE 520 1.000 22.817 50.384 66.579 -99.200 -91.000 TRP 521 1.040 19.841 53.898 64.637 -99.200 -91.000 TRP6 521 1.020 18.393 52.948 66.251 -99.200 -91.000 PHE 524 1.000 25.191 44.858 65.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6zA1 SER 4 HA 0.03 -0.07 0.22 -0.75 4.49 3.92 3i6zA1 SER 4 HB2 0.02 0.02 0.04 -0.04 3.95 3.99 3i6zA1 SER 4 HB3 0.04 0.03 -0.01 -0.04 3.93 3.95 3i6zA1 GLU 5 H 0.05 0.07 0.10 -0.55 8.60 8.27 3i6zA1 GLU 5 HA 0.10 0.19 0.43 -0.75 4.29 4.25 3i6zA1 GLU 5 HB2 0.06 -0.03 0.14 -0.04 2.09 2.22 3i6zA1 GLU 5 HB3 0.06 -0.05 0.01 -0.04 1.99 1.97 3i6zA1 GLU 5 HG2 0.13 0.06 -0.04 -0.04 2.34 2.46 3i6zA1 GLU 5 HG3 0.11 0.03 0.12 -0.04 2.34 2.55 3i6zA1 LEU 6 H 0.06 -0.00 -0.28 -0.55 8.37 7.61 3i6zA1 LEU 6 HA 0.09 0.19 0.57 -0.75 4.35 4.46 3i6zA1 LEU 6 HB2 0.00 0.00 -0.05 -0.04 1.64 1.55 3i6zA1 LEU 6 HB3 -0.09 0.01 -0.03 -0.04 1.64 1.50 3i6zA1 LEU 6 HG -0.01 -0.08 -0.12 -0.04 1.64 1.38 3i6zA1 LEU 6 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.75 3i6zA1 LEU 6 HD23 -0.14 0.02 -0.33 -0.04 0.89 0.40 3i6zA1 LEU 7 H 0.14 0.48 -0.50 -0.55 8.37 7.94 3i6zA1 LEU 7 HA 0.21 0.25 1.10 -0.75 4.35 5.16 3i6zA1 LEU 7 HB2 0.08 -0.13 -0.06 -0.04 1.64 1.49 3i6zA1 LEU 7 HB3 0.07 0.18 0.11 -0.04 1.64 1.96 3i6zA1 LEU 7 HG 0.07 0.01 -0.27 -0.04 1.64 1.40 3i6zA1 LEU 7 HD13 0.12 0.04 -0.06 -0.04 0.93 0.99 3i6zA1 LEU 7 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 3i6zA1 VAL 8 H 0.17 0.58 0.31 -0.55 8.24 8.74 3i6zA1 VAL 8 HA -0.11 0.23 0.98 -0.75 4.13 4.48 3i6zA1 VAL 8 HB -0.44 -0.08 -0.01 -0.04 2.12 1.55 3i6zA1 VAL 8 HG13 -0.96 0.01 -0.32 -0.04 0.97 -0.33 3i6zA1 VAL 8 HG23 -0.37 0.01 -0.25 -0.04 0.95 0.29 3i6zA1 ASN 9 H -0.17 0.23 0.14 -0.55 8.53 8.18 3i6zA1 ASN 9 HA -0.09 0.07 0.83 -0.75 4.76 4.82 3i6zA1 ASN 9 HB2 -0.11 -0.03 0.04 -0.04 2.88 2.73 3i6zA1 ASN 9 HB3 -0.27 0.02 0.12 -0.04 2.79 2.61 3i6zA1 ASN 9 HD21 -0.16 -0.02 -0.07 -0.04 7.03 6.75 3i6zA1 ASN 9 HD22 -0.17 -0.02 -0.05 -0.04 7.74 7.46 3i6zA1 THR 10 H -0.13 0.51 0.12 -0.55 8.28 8.23 3i6zA1 THR 10 HA -0.56 0.26 0.94 -0.75 4.39 4.28 3i6zA1 THR 10 HB -0.06 -0.04 0.14 -0.04 4.32 4.32 3i6zA1 THR 10 HG23 0.33 0.05 -0.17 -0.04 1.22 1.39 3i6zA1 LYS 11 H -0.20 0.23 0.14 -0.55 8.42 8.03 3i6zA1 LYS 11 HA -0.21 0.08 0.41 -0.75 4.32 3.84 3i6zA1 LYS 11 HB2 -0.16 0.02 0.05 -0.04 1.87 1.73 3i6zA1 LYS 11 HB3 -0.11 0.00 0.08 -0.04 1.79 1.73 3i6zA1 LYS 11 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 3i6zA1 LYS 11 HG3 0.06 -0.02 0.08 -0.04 1.46 1.54 3i6zA1 LYS 11 HD2 -0.06 0.06 -0.05 -0.04 1.69 1.60 3i6zA1 LYS 11 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.57 3i6zA1 LYS 11 HE2 0.05 -0.10 0.05 -0.04 2.99 2.94 3i6zA1 LYS 11 HE3 0.20 0.01 0.10 -0.04 2.99 3.27 3i6zA1 SER 12 H -0.15 0.01 -0.40 -0.55 8.46 7.37 3i6zA1 SER 12 HA -0.29 0.19 0.82 -0.75 4.49 4.45 3i6zA1 SER 12 HB2 0.15 -0.00 -0.03 -0.04 3.95 4.03 3i6zA1 SER 12 HB3 -0.49 0.03 0.00 -0.04 3.93 3.43 3i6zA1 GLY 13 H -0.37 0.29 -0.20 -0.55 8.43 7.60 3i6zA1 GLY 13 HA2 -0.40 0.01 0.34 -0.51 4.01 3.45 3i6zA1 GLY 13 HA3 -1.31 0.27 0.88 -0.51 4.01 3.34 3i6zA1 LYS 14 H 0.10 0.24 0.21 -0.55 8.42 8.42 3i6zA1 LYS 14 HA 0.13 0.16 0.76 -0.75 4.32 4.61 3i6zA1 LYS 14 HB2 0.23 0.12 0.06 -0.04 1.87 2.24 3i6zA1 LYS 14 HB3 0.18 0.00 -0.04 -0.04 1.79 1.89 3i6zA1 LYS 14 HG2 0.02 -0.00 -0.02 -0.04 1.46 1.42 3i6zA1 LYS 14 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 3i6zA1 LYS 14 HD2 0.07 -0.06 -0.10 -0.04 1.69 1.56 3i6zA1 LYS 14 HD3 0.07 0.03 -0.10 -0.04 1.68 1.64 3i6zA1 LYS 14 HE2 -0.00 0.03 -0.07 -0.04 2.99 2.91 3i6zA1 LYS 14 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3i6zA1 VAL 15 H 0.26 0.58 0.41 -0.55 8.24 8.94 3i6zA1 VAL 15 HA 0.49 0.14 0.95 -0.75 4.13 4.96 3i6zA1 VAL 15 HB 0.40 0.04 0.08 -0.04 2.12 2.61 3i6zA1 VAL 15 HG13 0.58 -0.01 -0.24 -0.04 0.97 1.26 3i6zA1 VAL 15 HG23 0.61 0.01 -0.23 -0.04 0.95 1.30 3i6zA1 MET 16 H 0.30 0.70 0.33 -0.55 8.47 9.25 3i6zA1 MET 16 HA 0.24 0.39 1.19 -0.75 4.52 5.58 3i6zA1 MET 16 HB2 0.12 -0.07 -0.07 -0.04 2.15 2.09 3i6zA1 MET 16 HB3 0.09 -0.07 0.14 -0.04 2.03 2.15 3i6zA1 MET 16 HG2 0.02 -0.11 -0.04 -0.04 2.63 2.46 3i6zA1 MET 16 HG3 0.01 0.22 -0.18 -0.04 2.56 2.57 3i6zA1 MET 16 HE3 0.04 -0.03 -0.07 -0.04 2.10 2.00 3i6zA1 GLY 17 H -0.01 0.66 0.27 -0.55 8.43 8.80 3i6zA1 GLY 17 HA2 -0.23 0.25 0.74 -0.51 4.01 4.25 3i6zA1 GLY 17 HA3 -1.10 0.03 0.42 -0.51 4.01 2.84 3i6zA1 THR 18 H -0.39 0.64 0.46 -0.55 8.28 8.44 3i6zA1 THR 18 HA -0.13 0.10 0.87 -0.75 4.39 4.47 3i6zA1 THR 18 HB -0.12 -0.00 -0.01 -0.04 4.32 4.15 3i6zA1 THR 18 HG23 -0.16 0.05 -0.01 -0.04 1.22 1.06 3i6zA1 ARG 19 H -0.08 0.12 0.18 -0.55 8.46 8.13 3i6zA1 ARG 19 HA -0.04 0.22 0.75 -0.75 4.34 4.51 3i6zA1 ARG 19 HB2 -0.07 -0.04 0.05 -0.04 1.90 1.80 3i6zA1 ARG 19 HB3 -0.08 -0.04 0.11 -0.04 1.80 1.75 3i6zA1 ARG 19 HG2 -0.14 -0.02 -0.20 -0.04 1.67 1.27 3i6zA1 ARG 19 HG3 -0.02 0.09 -0.07 -0.04 1.67 1.64 3i6zA1 ARG 19 HD2 -0.09 -0.02 -0.07 -0.04 3.22 3.00 3i6zA1 ARG 19 HD3 -0.21 -0.04 -0.06 -0.04 3.22 2.87 3i6zA1 VAL 20 H 0.05 0.83 0.41 -0.55 8.24 8.98 3i6zA1 VAL 20 HA 0.04 0.19 0.99 -0.75 4.13 4.59 3i6zA1 VAL 20 HB 0.10 -0.01 -0.02 -0.04 2.12 2.14 3i6zA1 VAL 20 HG13 0.03 0.03 -0.07 -0.04 0.97 0.91 3i6zA1 VAL 20 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 3i6zA1 PRO 21 HA -0.32 0.31 0.74 -0.51 4.44 4.66 3i6zA1 PRO 21 HB2 -0.14 -0.07 0.00 -0.04 2.28 2.03 3i6zA1 PRO 21 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 3i6zA1 PRO 21 HG2 -0.03 -0.02 0.11 -0.04 2.03 2.05 3i6zA1 PRO 21 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 3i6zA1 PRO 21 HD2 0.02 0.09 0.26 -0.04 3.68 4.01 3i6zA1 PRO 21 HD3 0.09 0.17 0.15 -0.04 3.65 4.01 3i6zA1 VAL 22 H -0.38 0.65 -0.00 -0.55 8.24 7.96 3i6zA1 VAL 22 HA -0.18 0.09 0.66 -0.75 4.13 3.95 3i6zA1 VAL 22 HB -0.66 0.03 -0.15 -0.04 2.12 1.30 3i6zA1 VAL 22 HG13 -0.22 0.03 -0.29 -0.04 0.97 0.45 3i6zA1 VAL 22 HG23 -0.15 0.05 -0.43 -0.04 0.95 0.37 3i6zA1 LEU 23 H -0.02 0.13 0.03 -0.55 8.37 7.96 3i6zA1 LEU 23 HA -0.02 -0.01 0.34 -0.75 4.35 3.90 3i6zA1 LEU 23 HB2 -0.02 0.15 -0.15 -0.04 1.64 1.59 3i6zA1 LEU 23 HB3 0.06 0.03 0.15 -0.04 1.64 1.85 3i6zA1 LEU 23 HG 0.22 -0.09 -0.11 -0.04 1.64 1.62 3i6zA1 LEU 23 HD13 0.22 0.02 -0.07 -0.04 0.93 1.07 3i6zA1 LEU 23 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 3i6zA1 SER 24 H -0.13 0.03 -0.15 -0.55 8.46 7.67 3i6zA1 SER 24 HA -0.11 -0.04 0.30 -0.75 4.49 3.88 3i6zA1 SER 24 HB2 -0.02 0.34 0.16 -0.04 3.95 4.39 3i6zA1 SER 24 HB3 -0.03 -0.03 0.19 -0.04 3.93 4.01 3i6zA1 SER 25 H -0.34 0.35 -0.59 -0.55 8.46 7.34 3i6zA1 SER 25 HA -0.14 0.15 0.79 -0.75 4.49 4.54 3i6zA1 SER 25 HB2 -0.03 0.02 -0.07 -0.04 3.95 3.83 3i6zA1 SER 25 HB3 -0.67 0.13 0.06 -0.04 3.93 3.41 3i6zA1 HIS 26 H -0.03 0.33 0.23 -0.55 8.41 8.40 3i6zA1 HIS 26 HA -0.10 0.17 0.89 -0.75 4.63 4.83 3i6zA1 HIS 26 HB2 -0.01 -0.03 -0.08 -0.04 3.26 3.10 3i6zA1 HIS 26 HB3 -0.02 0.03 -0.04 -0.04 3.20 3.14 3i6zA1 HIS 26 HD2 -0.02 -0.01 -0.23 -0.04 6.97 6.66 3i6zA1 HIS 26 HE1 -0.03 -0.04 -0.08 -0.04 7.75 7.55 3i6zA1 ILE 27 H 0.11 0.60 0.36 -0.55 8.25 8.77 3i6zA1 ILE 27 HA 0.14 0.13 0.64 -0.75 4.18 4.34 3i6zA1 ILE 27 HB 0.21 0.26 0.03 -0.04 1.89 2.35 3i6zA1 ILE 27 HG12 0.08 -0.06 -0.17 -0.04 1.49 1.31 3i6zA1 ILE 27 HG13 0.21 0.01 -0.39 -0.04 1.21 1.00 3i6zA1 ILE 27 HG23 0.19 -0.04 -0.22 -0.04 0.93 0.81 3i6zA1 ILE 27 HD13 0.24 -0.02 -0.14 -0.04 0.88 0.92 3i6zA1 SER 28 H 0.16 0.64 0.21 -0.55 8.46 8.93 3i6zA1 SER 28 HA -0.03 0.15 0.89 -0.75 4.49 4.74 3i6zA1 SER 28 HB2 0.27 0.06 0.04 -0.04 3.95 4.27 3i6zA1 SER 28 HB3 -0.12 -0.02 -0.03 -0.04 3.93 3.72 3i6zA1 ALA 29 H -0.27 0.63 0.42 -0.55 8.40 8.64 3i6zA1 ALA 29 HA -0.23 0.29 1.07 -0.75 4.34 4.71 3i6zA1 ALA 29 HB3 -0.31 -0.03 -0.03 -0.04 1.41 1.00 3i6zA1 PHE 30 H -0.04 0.80 0.27 -0.55 8.34 8.82 3i6zA1 PHE 30 HA -0.02 0.28 0.97 -0.75 4.62 5.10 3i6zA1 PHE 30 HB2 -0.04 -0.05 0.19 -0.04 3.15 3.21 3i6zA1 PHE 30 HB3 0.13 0.02 -0.01 -0.04 3.06 3.15 3i6zA1 PHE 30 HD2 0.18 0.03 -0.23 -0.04 7.28 7.22 3i6zA1 PHE 30 HE2 0.19 0.08 -0.21 -0.04 7.38 7.41 3i6zA1 PHE 30 HZ 0.14 0.22 -0.10 -0.04 7.32 7.54 3i6zA1 LEU 31 H -0.10 0.68 0.01 -0.55 8.37 8.41 3i6zA1 LEU 31 HA -0.13 0.02 0.83 -0.75 4.35 4.32 3i6zA1 LEU 31 HB2 -0.15 -0.01 -0.58 -0.04 1.64 0.86 3i6zA1 LEU 31 HB3 -0.14 -0.06 -0.36 -0.04 1.64 1.04 3i6zA1 LEU 31 HG -0.34 0.08 -0.33 -0.04 1.64 1.00 3i6zA1 LEU 31 HD13 -0.58 0.01 -0.23 -0.04 0.93 0.09 3i6zA1 LEU 31 HD23 -0.69 -0.01 -0.27 -0.04 0.89 -0.11 3i6zA1 GLY 32 H 0.06 0.07 0.04 -0.55 8.43 8.05 3i6zA1 GLY 32 HA2 0.07 -0.07 0.22 -0.51 4.01 3.72 3i6zA1 GLY 32 HA3 0.02 0.12 0.36 -0.51 4.01 4.00 3i6zA1 ILE 33 H -0.02 0.57 0.08 -0.55 8.25 8.33 3i6zA1 ILE 33 HA -0.44 0.17 0.60 -0.75 4.18 3.76 3i6zA1 ILE 33 HB -0.33 -0.05 0.01 -0.04 1.89 1.48 3i6zA1 ILE 33 HG12 0.07 0.02 -0.19 -0.04 1.49 1.34 3i6zA1 ILE 33 HG13 0.02 -0.01 -0.33 -0.04 1.21 0.85 3i6zA1 ILE 33 HG23 -0.45 0.03 -0.21 -0.04 0.93 0.26 3i6zA1 ILE 33 HD13 0.10 -0.02 -0.14 -0.04 0.88 0.78 3i6zA1 PRO 34 HA -0.86 0.16 0.64 -0.51 4.44 3.88 3i6zA1 PRO 34 HB2 -0.56 0.04 0.00 -0.04 2.28 1.72 3i6zA1 PRO 34 HB3 -0.65 -0.01 0.07 -0.04 2.02 1.39 3i6zA1 PRO 34 HG2 -0.80 0.04 0.06 -0.04 2.03 1.29 3i6zA1 PRO 34 HG3 -2.37 0.02 0.05 -0.04 2.03 -0.32 3i6zA1 PRO 34 HD2 -1.45 0.06 0.19 -0.04 3.68 2.43 3i6zA1 PRO 34 HD3 -1.74 0.25 0.22 -0.04 3.65 2.34 3i6zA1 PHE 35 H -0.94 0.32 0.26 -0.55 8.34 7.42 3i6zA1 PHE 35 HA -0.37 0.23 0.90 -0.75 4.62 4.63 3i6zA1 PHE 35 HB2 -0.16 0.00 0.03 -0.04 3.15 2.99 3i6zA1 PHE 35 HB3 -0.62 0.03 -0.16 -0.04 3.06 2.27 3i6zA1 PHE 35 HD2 -0.16 0.01 -0.34 -0.04 7.28 6.76 3i6zA1 PHE 35 HE2 -0.03 0.07 -0.15 -0.04 7.38 7.23 3i6zA1 PHE 35 HZ 0.01 0.19 -0.05 -0.04 7.32 7.43 3i6zA1 ALA 36 H -0.62 0.22 0.20 -0.55 8.40 7.65 3i6zA1 ALA 36 HA -0.04 0.09 0.72 -0.75 4.34 4.36 3i6zA1 ALA 36 HB3 -0.17 -0.00 -0.04 -0.04 1.41 1.16 3i6zA1 GLU 37 H -0.05 0.64 0.04 -0.55 8.60 8.68 3i6zA1 GLU 37 HA -0.06 0.05 0.53 -0.75 4.29 4.06 3i6zA1 GLU 37 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.05 3i6zA1 GLU 37 HB3 -0.01 0.02 0.01 -0.04 1.99 1.97 3i6zA1 GLU 37 HG2 0.02 0.28 -0.17 -0.04 2.34 2.43 3i6zA1 GLU 37 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 3i6zA1 PRO 38 HA -0.12 0.04 0.44 -0.51 4.44 4.30 3i6zA1 PRO 38 HB2 -0.02 -0.04 0.10 -0.04 2.28 2.27 3i6zA1 PRO 38 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.95 3i6zA1 PRO 38 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3i6zA1 PRO 38 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 3i6zA1 PRO 38 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 3i6zA1 PRO 38 HD3 -0.05 0.20 0.26 -0.04 3.65 4.02 3i6zA1 PRO 39 HA -0.04 0.15 0.44 -0.51 4.44 4.48 3i6zA1 PRO 39 HB2 -0.04 0.04 0.14 -0.04 2.28 2.37 3i6zA1 PRO 39 HB3 -0.04 0.08 0.08 -0.04 2.02 2.10 3i6zA1 PRO 39 HG2 -0.07 0.02 0.12 -0.04 2.03 2.07 3i6zA1 PRO 39 HG3 -0.06 -0.04 0.11 -0.04 2.03 2.00 3i6zA1 PRO 39 HD2 -0.09 0.00 0.27 -0.04 3.68 3.82 3i6zA1 PRO 39 HD3 -0.13 0.20 0.22 -0.04 3.65 3.90 3i6zA1 VAL 40 H -0.04 0.50 -0.28 -0.55 8.24 7.87 3i6zA1 VAL 40 HA -0.06 0.23 0.86 -0.75 4.13 4.40 3i6zA1 VAL 40 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 3i6zA1 VAL 40 HG13 -0.05 -0.02 -0.35 -0.04 0.97 0.51 3i6zA1 VAL 40 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 3i6zA1 GLY 41 H -0.05 0.15 0.15 -0.55 8.43 8.13 3i6zA1 GLY 41 HA2 -0.04 0.13 0.38 -0.51 4.01 3.97 3i6zA1 GLY 41 HA3 -0.02 0.00 0.45 -0.51 4.01 3.93 3i6zA1 ASN 42 H -0.01 0.12 0.23 -0.55 8.53 8.32 3i6zA1 ASN 42 HA -0.01 0.13 0.49 -0.75 4.76 4.62 3i6zA1 ASN 42 HB2 0.01 -0.03 0.15 -0.04 2.88 2.97 3i6zA1 ASN 42 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 3i6zA1 ASN 42 HD21 0.05 -0.03 0.01 -0.04 7.03 7.03 3i6zA1 ASN 42 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 3i6zA1 MET 43 H -0.03 0.43 -0.51 -0.55 8.47 7.81 3i6zA1 MET 43 HA -0.00 0.18 0.71 -0.75 4.52 4.65 3i6zA1 MET 43 HB2 -0.03 0.07 -0.05 -0.04 2.15 2.10 3i6zA1 MET 43 HB3 -0.02 0.01 0.01 -0.04 2.03 1.99 3i6zA1 MET 43 HG2 0.00 0.03 -0.04 -0.04 2.63 2.58 3i6zA1 MET 43 HG3 -0.00 -0.11 -0.11 -0.04 2.56 2.30 3i6zA1 MET 43 HE3 -0.01 -0.05 0.06 -0.04 2.10 2.06 3i6zA1 ARG 44 H -0.10 0.31 -0.53 -0.55 8.46 7.59 3i6zA1 ARG 44 HA -0.18 0.13 0.44 -0.75 4.34 3.97 3i6zA1 ARG 44 HB2 -0.22 -0.09 0.11 -0.04 1.90 1.66 3i6zA1 ARG 44 HB3 -0.36 0.09 0.07 -0.04 1.80 1.55 3i6zA1 ARG 44 HG2 -2.05 0.04 -0.25 -0.04 1.67 -0.63 3i6zA1 ARG 44 HG3 -0.40 -0.07 0.07 -0.04 1.67 1.23 3i6zA1 ARG 44 HD2 -0.59 0.06 -0.09 -0.04 3.22 2.56 3i6zA1 ARG 44 HD3 -0.80 -0.09 -0.09 -0.04 3.22 2.20 3i6zA1 PHE 45 H -0.15 0.17 0.21 -0.55 8.34 8.01 3i6zA1 PHE 45 HA -0.05 0.02 0.33 -0.75 4.62 4.17 3i6zA1 PHE 45 HB2 -0.03 0.34 0.24 -0.04 3.15 3.66 3i6zA1 PHE 45 HB3 -0.05 -0.16 0.14 -0.04 3.06 2.94 3i6zA1 PHE 45 HD2 -0.09 0.11 -0.11 -0.04 7.28 7.15 3i6zA1 PHE 45 HE2 -0.27 -0.09 -0.35 -0.04 7.38 6.64 3i6zA1 PHE 45 HZ -0.26 -0.01 -0.16 -0.04 7.32 6.85 3i6zA1 ARG 46 H 0.04 0.40 -0.69 -0.55 8.46 7.66 3i6zA1 ARG 46 HA 0.06 0.08 0.56 -0.75 4.34 4.29 3i6zA1 ARG 46 HB2 0.02 0.15 0.07 -0.04 1.90 2.10 3i6zA1 ARG 46 HB3 0.03 0.02 0.04 -0.04 1.80 1.85 3i6zA1 ARG 46 HG2 0.05 -0.02 0.10 -0.04 1.67 1.75 3i6zA1 ARG 46 HG3 0.06 0.15 -0.03 -0.04 1.67 1.81 3i6zA1 ARG 46 HD2 0.02 0.17 0.08 -0.04 3.22 3.45 3i6zA1 ARG 46 HD3 0.02 -0.03 0.01 -0.04 3.22 3.19 3i6zA1 ARG 47 H 0.04 0.08 0.13 -0.55 8.46 8.15 3i6zA1 ARG 47 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 3i6zA1 ARG 47 HB2 0.03 -0.03 0.06 -0.04 1.90 1.93 3i6zA1 ARG 47 HB3 0.04 0.07 0.07 -0.04 1.80 1.95 3i6zA1 ARG 47 HG2 0.04 -0.01 0.04 -0.04 1.67 1.70 3i6zA1 ARG 47 HG3 0.04 0.00 0.10 -0.04 1.67 1.77 3i6zA1 ARG 47 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 3i6zA1 ARG 47 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 3i6zA1 PRO 48 HA 0.01 0.10 0.49 -0.51 4.44 4.53 3i6zA1 PRO 48 HB2 0.07 0.05 -0.05 -0.04 2.28 2.31 3i6zA1 PRO 48 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 3i6zA1 PRO 48 HG2 0.09 0.04 -0.06 -0.04 2.03 2.05 3i6zA1 PRO 48 HG3 0.11 0.01 -0.34 -0.04 2.03 1.76 3i6zA1 PRO 48 HD2 0.06 0.01 0.17 -0.04 3.68 3.88 3i6zA1 PRO 48 HD3 0.04 0.15 0.18 -0.04 3.65 3.99 3i6zA1 GLU 49 H 0.01 0.17 0.18 -0.55 8.60 8.41 3i6zA1 GLU 49 HA 0.04 0.20 0.85 -0.75 4.29 4.63 3i6zA1 GLU 49 HB2 0.01 -0.09 0.09 -0.04 2.09 2.06 3i6zA1 GLU 49 HB3 0.03 0.07 0.03 -0.04 1.99 2.08 3i6zA1 GLU 49 HG2 0.02 0.06 -0.12 -0.04 2.34 2.26 3i6zA1 GLU 49 HG3 0.02 -0.06 -0.03 -0.04 2.34 2.23 3i6zA1 PRO 50 HA 0.11 0.18 0.52 -0.51 4.44 4.73 3i6zA1 PRO 50 HB2 0.10 0.12 -0.05 -0.04 2.28 2.41 3i6zA1 PRO 50 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 3i6zA1 PRO 50 HG2 0.05 0.00 0.01 -0.04 2.03 2.05 3i6zA1 PRO 50 HG3 0.06 0.03 0.04 -0.04 2.03 2.12 3i6zA1 PRO 50 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 3i6zA1 PRO 50 HD3 0.06 0.17 0.14 -0.04 3.65 3.98 3i6zA1 LYS 51 H 0.11 0.30 -0.15 -0.55 8.42 8.13 3i6zA1 LYS 51 HA 0.04 -0.04 0.19 -0.75 4.32 3.76 3i6zA1 LYS 51 HB2 -0.06 -0.10 -0.49 -0.04 1.87 1.17 3i6zA1 LYS 51 HB3 0.15 0.05 -0.23 -0.04 1.79 1.72 3i6zA1 LYS 51 HG2 0.15 0.03 -0.23 -0.04 1.46 1.37 3i6zA1 LYS 51 HG3 0.30 0.27 -0.43 -0.04 1.46 1.56 3i6zA1 LYS 51 HD2 0.05 -0.12 -0.07 -0.04 1.69 1.51 3i6zA1 LYS 51 HD3 -0.13 0.06 -0.16 -0.04 1.68 1.42 3i6zA1 LYS 51 HE2 -0.19 -0.01 -0.05 -0.04 2.99 2.70 3i6zA1 LYS 51 HE3 0.27 0.14 -0.06 -0.04 2.99 3.30 3i6zA1 LYS 52 H 0.10 0.02 0.10 -0.55 8.42 8.08 3i6zA1 LYS 52 HA 0.07 0.08 0.41 -0.75 4.32 4.13 3i6zA1 LYS 52 HB2 0.13 -0.03 0.05 -0.04 1.87 1.98 3i6zA1 LYS 52 HB3 0.08 0.04 0.06 -0.04 1.79 1.92 3i6zA1 LYS 52 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 3i6zA1 LYS 52 HG3 0.07 -0.03 0.10 -0.04 1.46 1.55 3i6zA1 LYS 52 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 3i6zA1 LYS 52 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 3i6zA1 LYS 52 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 3i6zA1 LYS 52 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 3i6zA1 PRO 53 HA -0.27 0.23 0.51 -0.51 4.44 4.40 3i6zA1 PRO 53 HB2 -0.08 -0.11 0.01 -0.04 2.28 2.05 3i6zA1 PRO 53 HB3 -0.24 0.10 0.06 -0.04 2.02 1.89 3i6zA1 PRO 53 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.99 3i6zA1 PRO 53 HG3 -0.08 0.09 0.11 -0.04 2.03 2.12 3i6zA1 PRO 53 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 3i6zA1 PRO 53 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 3i6zA1 TRP 54 H -0.81 0.58 0.36 -0.55 7.97 7.55 3i6zA1 TRP 54 HA 0.10 0.10 0.98 -0.75 4.62 5.05 3i6zA1 TRP 54 HB2 0.21 -0.01 0.07 -0.04 3.23 3.46 3i6zA1 TRP 54 HB3 0.23 0.02 -0.03 -0.04 3.23 3.41 3i6zA1 TRP 54 HD1 0.20 0.19 -0.49 -0.04 7.22 7.08 3i6zA1 TRP 54 HE1 0.27 0.44 -0.00 -0.04 10.20 10.86 3i6zA1 TRP 54 HE3 0.05 0.10 -0.06 -0.04 7.59 7.64 3i6zA1 TRP 54 HZ2 0.16 0.01 -0.33 -0.04 7.44 7.24 3i6zA1 TRP 54 HZ3 -0.15 0.03 -0.12 -0.04 7.13 6.85 3i6zA1 TRP 54 HH2 -0.04 -0.00 -0.12 -0.04 7.19 6.99 3i6zA1 SER 55 H 0.26 0.06 0.16 -0.55 8.46 8.40 3i6zA1 SER 55 HA 0.08 0.12 0.70 -0.75 4.49 4.64 3i6zA1 SER 55 HB2 0.12 -0.02 0.07 -0.04 3.95 4.08 3i6zA1 SER 55 HB3 0.09 -0.07 0.09 -0.04 3.93 4.00 3i6zA1 GLY 56 H 0.12 0.04 0.14 -0.55 8.43 8.19 3i6zA1 GLY 56 HA2 0.12 -0.02 0.34 -0.51 4.01 3.93 3i6zA1 GLY 56 HA3 0.15 0.09 0.45 -0.51 4.01 4.19 3i6zA1 VAL 57 H 0.12 0.11 0.12 -0.55 8.24 8.04 3i6zA1 VAL 57 HA 0.38 0.32 0.90 -0.75 4.13 4.98 3i6zA1 VAL 57 HB 0.16 -0.00 -0.16 -0.04 2.12 2.07 3i6zA1 VAL 57 HG13 0.07 -0.03 0.02 -0.04 0.97 0.98 3i6zA1 VAL 57 HG23 0.15 -0.01 -0.37 -0.04 0.95 0.67 3i6zA1 TRP 58 H 0.54 0.75 0.22 -0.55 7.97 8.93 3i6zA1 TRP 58 HA -0.23 0.02 0.58 -0.75 4.62 4.24 3i6zA1 TRP 58 HB2 -1.04 0.07 0.08 -0.04 3.23 2.29 3i6zA1 TRP 58 HB3 -0.06 -0.04 0.15 -0.04 3.23 3.24 3i6zA1 TRP 58 HD1 -0.10 -0.10 -0.67 -0.04 7.22 6.32 3i6zA1 TRP 58 HE1 -0.14 0.19 0.07 -0.04 10.20 10.28 3i6zA1 TRP 58 HE3 -1.50 0.02 -0.02 -0.04 7.59 6.05 3i6zA1 TRP 58 HZ2 -0.02 -0.02 0.03 -0.04 7.44 7.40 3i6zA1 TRP 58 HZ3 -0.29 -0.02 -0.01 -0.04 7.13 6.77 3i6zA1 TRP 58 HH2 -0.08 -0.07 0.01 -0.04 7.19 7.01 3i6zA1 ASN 59 H -0.66 0.14 0.20 -0.55 8.53 7.67 3i6zA1 ASN 59 HA -0.02 0.09 0.62 -0.75 4.76 4.71 3i6zA1 ASN 59 HB2 -0.21 0.02 0.15 -0.04 2.88 2.80 3i6zA1 ASN 59 HB3 -0.33 -0.00 0.26 -0.04 2.79 2.68 3i6zA1 ASN 59 HD21 -0.09 -0.02 0.00 -0.04 7.03 6.88 3i6zA1 ASN 59 HD22 -0.13 -0.01 0.04 -0.04 7.74 7.60 3i6zA1 ALA 60 H 0.13 0.75 0.33 -0.55 8.40 9.06 3i6zA1 ALA 60 HA 0.19 0.37 0.85 -0.75 4.34 5.00 3i6zA1 ALA 60 HB3 0.29 -0.04 -0.10 -0.04 1.41 1.51 3i6zA1 SER 61 H -0.03 0.11 -0.21 -0.55 8.46 7.78 3i6zA1 SER 61 HA -0.12 0.17 0.72 -0.75 4.49 4.51 3i6zA1 SER 61 HB2 -0.08 -0.04 0.06 -0.04 3.95 3.84 3i6zA1 SER 61 HB3 -0.07 0.08 -0.04 -0.04 3.93 3.86 3i6zA1 THR 62 H -0.05 0.26 -0.09 -0.55 8.28 7.85 3i6zA1 THR 62 HA -0.13 0.15 0.88 -0.75 4.39 4.54 3i6zA1 THR 62 HB -0.03 0.01 0.01 -0.04 4.32 4.27 3i6zA1 THR 62 HG23 -0.06 -0.03 -0.25 -0.04 1.22 0.84 3i6zA1 TYR 63 H -0.02 0.07 0.05 -0.55 8.29 7.84 3i6zA1 TYR 63 HA -0.03 0.00 0.27 -0.75 4.56 4.04 3i6zA1 TYR 63 HB2 -0.01 -0.06 0.06 -0.04 3.06 3.01 3i6zA1 TYR 63 HB3 -0.01 0.14 -0.05 -0.04 2.98 3.02 3i6zA1 TYR 63 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 3i6zA1 TYR 63 HE2 0.16 0.00 -0.07 -0.04 6.85 6.90 3i6zA1 PRO 64 HA -0.18 0.14 0.57 -0.51 4.44 4.45 3i6zA1 PRO 64 HB2 -0.44 0.06 0.03 -0.04 2.28 1.88 3i6zA1 PRO 64 HB3 -0.42 0.05 0.03 -0.04 2.02 1.64 3i6zA1 PRO 64 HG2 0.03 0.10 -0.13 -0.04 2.03 2.00 3i6zA1 PRO 64 HG3 0.12 -0.01 -0.11 -0.04 2.03 1.99 3i6zA1 PRO 64 HD2 0.21 0.01 0.09 -0.04 3.68 3.95 3i6zA1 PRO 64 HD3 0.14 0.06 0.08 -0.04 3.65 3.89 3i6zA1 ASN 65 H -0.20 0.10 0.09 -0.55 8.53 7.97 3i6zA1 ASN 65 HA -0.06 0.02 0.45 -0.75 4.76 4.42 3i6zA1 ASN 65 HB2 -0.03 0.10 0.02 -0.04 2.88 2.92 3i6zA1 ASN 65 HB3 -0.04 0.10 -0.02 -0.04 2.79 2.79 3i6zA1 ASN 65 HD21 -0.06 -0.05 -0.01 -0.04 7.03 6.87 3i6zA1 ASN 65 HD22 -0.04 0.19 0.03 -0.04 7.74 7.88 3i6zA1 ASN 66 H -0.05 0.48 0.11 -0.55 8.53 8.53 3i6zA1 ASN 66 HA -0.03 0.09 0.74 -0.75 4.76 4.81 3i6zA1 ASN 66 HB2 -0.06 0.04 -0.05 -0.04 2.88 2.77 3i6zA1 ASN 66 HB3 -0.09 0.06 0.10 -0.04 2.79 2.82 3i6zA1 ASN 66 HD21 -0.13 -0.06 -0.11 -0.04 7.03 6.69 3i6zA1 ASN 66 HD22 -0.07 0.14 -0.12 -0.04 7.74 7.65 3i6zA1 CYS 67 H -0.03 0.11 0.14 -0.55 8.50 8.17 3i6zA1 CYS 67 HA -0.08 0.27 0.49 -0.75 4.58 4.50 3i6zA1 CYS 67 HB2 -0.02 0.05 0.04 -0.04 2.97 3.00 3i6zA1 CYS 67 HB3 -0.06 -0.05 0.05 -0.04 2.97 2.88 3i6zA1 GLN 68 H -0.27 0.11 0.02 -0.55 8.47 7.79 3i6zA1 GLN 68 HA -0.12 0.01 0.37 -0.75 4.36 3.87 3i6zA1 GLN 68 HB2 -1.03 0.01 0.08 -0.04 2.15 1.17 3i6zA1 GLN 68 HB3 -0.35 -0.01 -0.08 -0.04 2.02 1.54 3i6zA1 GLN 68 HG2 -0.30 -0.03 -0.31 -0.04 2.40 1.72 3i6zA1 GLN 68 HG3 -0.49 0.00 -0.03 -0.04 2.39 1.83 3i6zA1 GLN 68 HE21 -0.06 0.06 -0.08 -0.04 6.97 6.85 3i6zA1 GLN 68 HE22 -0.12 -0.10 -0.06 -0.04 7.69 7.37 3i6zA1 GLN 69 H 0.03 0.21 0.19 -0.55 8.47 8.35 3i6zA1 GLN 69 HA 0.23 0.05 0.56 -0.75 4.36 4.44 3i6zA1 GLN 69 HB2 0.17 0.10 0.24 -0.04 2.15 2.62 3i6zA1 GLN 69 HB3 0.08 0.10 -0.25 -0.04 2.02 1.91 3i6zA1 GLN 69 HG2 0.01 0.05 -0.05 -0.04 2.40 2.37 3i6zA1 GLN 69 HG3 0.06 0.03 -0.19 -0.04 2.39 2.25 3i6zA1 GLN 69 HE21 -0.13 0.26 -0.03 -0.04 6.97 7.03 3i6zA1 GLN 69 HE22 -0.06 0.39 -0.05 -0.04 7.69 7.92 3i6zA1 TYR 70 H 0.42 0.23 0.20 -0.55 8.29 8.59 3i6zA1 TYR 70 HA 0.21 0.03 0.47 -0.75 4.56 4.52 3i6zA1 TYR 70 HB2 0.27 0.01 0.14 -0.04 3.06 3.44 3i6zA1 TYR 70 HB3 0.47 0.00 0.09 -0.04 2.98 3.50 3i6zA1 TYR 70 HD2 0.40 -0.00 -0.17 -0.04 7.15 7.33 3i6zA1 TYR 70 HE2 0.18 -0.03 -0.09 -0.04 6.85 6.87 3i6zA1 VAL 71 H -0.48 0.17 0.17 -0.55 8.24 7.55 3i6zA1 VAL 71 HA 0.03 0.14 0.91 -0.75 4.13 4.45 3i6zA1 VAL 71 HB -0.11 -0.03 0.10 -0.04 2.12 2.03 3i6zA1 VAL 71 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3i6zA1 VAL 71 HG23 -0.01 0.06 -0.08 -0.04 0.95 0.88 3i6zA1 ASP 72 H 0.12 0.17 0.08 -0.55 8.40 8.22 3i6zA1 ASP 72 HA 0.21 0.04 0.44 -0.75 4.63 4.56 3i6zA1 ASP 72 HB2 0.27 0.06 0.06 -0.04 2.71 3.07 3i6zA1 ASP 72 HB3 0.24 0.04 0.10 -0.04 2.70 3.04 3i6zA1 GLU 73 H 0.06 0.20 0.18 -0.55 8.60 8.49 3i6zA1 GLU 73 HA 0.05 0.17 0.79 -0.75 4.29 4.54 3i6zA1 GLU 73 HB2 -0.01 0.04 0.07 -0.04 2.09 2.14 3i6zA1 GLU 73 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.11 3i6zA1 GLU 73 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.20 3i6zA1 GLU 73 HG3 -0.06 0.13 -0.36 -0.04 2.34 2.01 3i6zA1 GLN 74 H 0.05 0.04 -0.06 -0.55 8.47 7.95 3i6zA1 GLN 74 HA -0.30 0.14 0.47 -0.75 4.36 3.92 3i6zA1 GLN 74 HB2 -0.12 -0.08 0.10 -0.04 2.15 2.00 3i6zA1 GLN 74 HB3 -1.35 0.01 -0.08 -0.04 2.02 0.56 3i6zA1 GLN 74 HG2 -0.20 -0.01 0.06 -0.04 2.40 2.21 3i6zA1 GLN 74 HG3 -0.84 0.04 0.03 -0.04 2.39 1.58 3i6zA1 GLN 74 HE21 -0.33 -0.00 0.06 -0.04 6.97 6.65 3i6zA1 GLN 74 HE22 -0.83 -0.05 -0.00 -0.04 7.69 6.78 3i6zA1 PHE 75 H 0.08 0.02 -0.35 -0.55 8.34 7.54 3i6zA1 PHE 75 HA 0.02 0.29 0.79 -0.75 4.62 4.96 3i6zA1 PHE 75 HB2 0.26 -0.12 0.10 -0.04 3.15 3.35 3i6zA1 PHE 75 HB3 -0.04 0.02 0.06 -0.04 3.06 3.06 3i6zA1 PHE 75 HD2 0.19 -0.00 -0.04 -0.04 7.28 7.39 3i6zA1 PHE 75 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.27 3i6zA1 PHE 75 HZ -0.05 0.03 -0.06 -0.04 7.32 7.20 3i6zA1 PRO 76 HA 0.09 -0.01 0.40 -0.51 4.44 4.41 3i6zA1 PRO 76 HB2 0.05 0.02 0.07 -0.04 2.28 2.37 3i6zA1 PRO 76 HB3 0.04 0.04 0.06 -0.04 2.02 2.11 3i6zA1 PRO 76 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 3i6zA1 PRO 76 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 3i6zA1 PRO 76 HD2 0.05 0.09 0.06 -0.04 3.68 3.84 3i6zA1 PRO 76 HD3 -0.02 0.31 -0.48 -0.04 3.65 3.42 3i6zA1 GLY 77 H 0.07 0.14 0.16 -0.55 8.43 8.26 3i6zA1 GLY 77 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 3i6zA1 GLY 77 HA3 0.05 0.13 0.51 -0.51 4.01 4.19 3i6zA1 PHE 78 H 0.24 0.57 -0.43 -0.55 8.34 8.18 3i6zA1 PHE 78 HA -0.10 0.08 0.52 -0.75 4.62 4.37 3i6zA1 PHE 78 HB2 -0.01 0.10 0.00 -0.04 3.15 3.20 3i6zA1 PHE 78 HB3 0.06 0.03 0.15 -0.04 3.06 3.27 3i6zA1 PHE 78 HD2 -0.29 0.02 0.00 -0.04 7.28 6.97 3i6zA1 PHE 78 HE2 -1.93 0.09 -0.03 -0.04 7.38 5.46 3i6zA1 PHE 78 HZ -1.01 0.16 -0.31 -0.04 7.32 6.12 3i6zA1 SER 79 H -0.53 0.22 0.20 -0.55 8.46 7.80 3i6zA1 SER 79 HA -0.25 0.11 0.39 -0.75 4.49 3.98 3i6zA1 SER 79 HB2 -0.29 0.03 0.05 -0.04 3.95 3.70 3i6zA1 SER 79 HB3 -0.27 0.11 0.11 -0.04 3.93 3.84 3i6zA1 GLY 80 H -2.13 0.11 -0.15 -0.55 8.43 5.72 3i6zA1 GLY 80 HA2 -0.38 0.07 0.34 -0.51 4.01 3.53 3i6zA1 GLY 80 HA3 -1.65 0.04 0.22 -0.51 4.01 2.10 3i6zA1 SER 81 H 0.03 0.13 -0.33 -0.55 8.46 7.75 3i6zA1 SER 81 HA 1.02 0.17 0.70 -0.75 4.49 5.63 3i6zA1 SER 81 HB2 0.68 -0.02 -0.03 -0.04 3.95 4.53 3i6zA1 SER 81 HB3 1.19 -0.01 -0.03 -0.04 3.93 5.04 3i6zA1 GLU 82 H 0.08 0.46 -0.01 -0.55 8.60 8.59 3i6zA1 GLU 82 HA 0.12 0.06 0.46 -0.75 4.29 4.18 3i6zA1 GLU 82 HB2 -0.03 0.06 -0.02 -0.04 2.09 2.05 3i6zA1 GLU 82 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 3i6zA1 GLU 82 HG2 0.12 0.03 -0.03 -0.04 2.34 2.41 3i6zA1 GLU 82 HG3 0.14 0.15 0.05 -0.04 2.34 2.64 3i6zA1 MET 83 H -0.16 0.42 -0.37 -0.55 8.47 7.81 3i6zA1 MET 83 HA -0.29 0.05 0.39 -0.75 4.52 3.92 3i6zA1 MET 83 HB2 -0.61 -0.12 0.08 -0.04 2.15 1.46 3i6zA1 MET 83 HB3 -0.36 0.06 0.08 -0.04 2.03 1.77 3i6zA1 MET 83 HG2 -0.38 0.18 -0.13 -0.04 2.63 2.26 3i6zA1 MET 83 HG3 -1.87 -0.04 -0.31 -0.04 2.56 0.30 3i6zA1 MET 83 HE3 -0.94 -0.03 -0.07 -0.04 2.10 1.02 3i6zA1 TRP 84 H 0.05 0.27 -0.62 -0.55 7.97 7.13 3i6zA1 TRP 84 HA -0.13 0.10 0.79 -0.75 4.62 4.62 3i6zA1 TRP 84 HB2 0.04 0.13 0.05 -0.04 3.23 3.41 3i6zA1 TRP 84 HB3 -0.06 -0.09 0.04 -0.04 3.23 3.08 3i6zA1 TRP 84 HD1 0.38 0.06 0.13 -0.04 7.22 7.76 3i6zA1 TRP 84 HE1 0.69 0.02 0.02 -0.04 10.20 10.90 3i6zA1 TRP 84 HE3 -0.11 0.02 0.01 -0.04 7.59 7.47 3i6zA1 TRP 84 HZ2 -0.66 -0.04 -0.11 -0.04 7.44 6.59 3i6zA1 TRP 84 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.04 3i6zA1 TRP 84 HH2 -0.21 0.07 0.03 -0.04 7.19 7.04 3i6zA1 ASN 85 H 0.09 0.16 -0.10 -0.55 8.53 8.14 3i6zA1 ASN 85 HA 0.07 0.02 0.45 -0.75 4.76 4.55 3i6zA1 ASN 85 HB2 0.04 0.09 0.13 -0.04 2.88 3.09 3i6zA1 ASN 85 HB3 0.02 0.13 0.02 -0.04 2.79 2.92 3i6zA1 ASN 85 HD21 0.12 0.33 0.09 -0.04 7.03 7.53 3i6zA1 ASN 85 HD22 0.08 -0.03 0.03 -0.04 7.74 7.78 3i6zA1 PRO 86 HA -0.08 -0.05 0.37 -0.51 4.44 4.17 3i6zA1 PRO 86 HB2 -0.05 0.16 0.00 -0.04 2.28 2.35 3i6zA1 PRO 86 HB3 -0.06 0.03 0.06 -0.04 2.02 2.01 3i6zA1 PRO 86 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3i6zA1 PRO 86 HG3 -0.01 0.08 0.03 -0.04 2.03 2.08 3i6zA1 PRO 86 HD2 0.02 0.01 0.21 -0.04 3.68 3.88 3i6zA1 PRO 86 HD3 0.00 0.12 0.16 -0.04 3.65 3.89 3i6zA1 ASN 87 H -0.09 0.05 0.08 -0.55 8.53 8.02 3i6zA1 ASN 87 HA -0.05 0.22 0.86 -0.75 4.76 5.04 3i6zA1 ASN 87 HB2 -0.06 -0.02 0.14 -0.04 2.88 2.89 3i6zA1 ASN 87 HB3 -0.09 0.07 -0.04 -0.04 2.79 2.69 3i6zA1 ASN 87 HD21 -0.13 0.50 -0.05 -0.04 7.03 7.32 3i6zA1 ASN 87 HD22 -0.08 -0.09 0.01 -0.04 7.74 7.53 3i6zA1 ARG 88 H -0.06 0.14 -0.09 -0.55 8.46 7.89 3i6zA1 ARG 88 HA -0.03 0.16 0.65 -0.75 4.34 4.36 3i6zA1 ARG 88 HB2 -0.06 -0.09 -0.05 -0.04 1.90 1.66 3i6zA1 ARG 88 HB3 -0.04 0.04 0.03 -0.04 1.80 1.79 3i6zA1 ARG 88 HG2 -0.05 -0.09 -0.41 -0.04 1.67 1.08 3i6zA1 ARG 88 HG3 -0.03 0.13 -0.15 -0.04 1.67 1.58 3i6zA1 ARG 88 HD2 0.01 0.04 -0.08 -0.04 3.22 3.15 3i6zA1 ARG 88 HD3 0.00 0.03 0.09 -0.04 3.22 3.31 3i6zA1 GLU 89 H -0.03 0.13 0.07 -0.55 8.60 8.23 3i6zA1 GLU 89 HA -0.03 0.03 0.42 -0.75 4.29 3.96 3i6zA1 GLU 89 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 3i6zA1 GLU 89 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.99 3i6zA1 GLU 89 HG2 -0.04 0.18 -0.29 -0.04 2.34 2.16 3i6zA1 GLU 89 HG3 -0.03 -0.06 0.07 -0.04 2.34 2.28 3i6zA1 MET 90 H -0.04 0.07 0.18 -0.55 8.47 8.13 3i6zA1 MET 90 HA -0.05 0.33 0.68 -0.75 4.52 4.73 3i6zA1 MET 90 HB2 -0.04 -0.09 0.08 -0.04 2.15 2.06 3i6zA1 MET 90 HB3 -0.07 -0.06 -0.14 -0.04 2.03 1.71 3i6zA1 MET 90 HG2 -0.04 0.12 -0.12 -0.04 2.63 2.54 3i6zA1 MET 90 HG3 -0.03 -0.01 -0.00 -0.04 2.56 2.48 3i6zA1 MET 90 HE3 -0.01 -0.01 0.03 -0.04 2.10 2.08 3i6zA1 SER 91 H -0.08 0.75 0.19 -0.55 8.46 8.77 3i6zA1 SER 91 HA -0.08 0.03 0.53 -0.75 4.49 4.21 3i6zA1 SER 91 HB2 -0.04 0.11 -0.17 -0.04 3.95 3.81 3i6zA1 SER 91 HB3 -0.03 0.17 -0.17 -0.04 3.93 3.86 3i6zA1 GLU 92 H -0.11 0.17 0.12 -0.55 8.60 8.23 3i6zA1 GLU 92 HA -0.22 0.04 0.54 -0.75 4.29 3.89 3i6zA1 GLU 92 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 3i6zA1 GLU 92 HB3 -0.13 0.16 0.01 -0.04 1.99 1.99 3i6zA1 GLU 92 HG2 -0.51 -0.02 0.08 -0.04 2.34 1.86 3i6zA1 GLU 92 HG3 -0.22 -0.07 0.09 -0.04 2.34 2.09 3i6zA1 ASP 93 H -0.04 0.03 -0.36 -0.55 8.40 7.48 3i6zA1 ASP 93 HA -0.02 0.07 0.53 -0.75 4.63 4.46 3i6zA1 ASP 93 HB2 0.01 -0.03 0.04 -0.04 2.71 2.69 3i6zA1 ASP 93 HB3 0.03 -0.01 0.13 -0.04 2.70 2.81 3i6zA1 CYS 94 H -0.03 0.24 -0.08 -0.55 8.50 8.09 3i6zA1 CYS 94 HA 0.25 0.20 0.60 -0.75 4.58 4.88 3i6zA1 CYS 94 HB2 0.05 -0.05 -0.26 -0.04 2.97 2.68 3i6zA1 CYS 94 HB3 -0.00 0.27 -0.63 -0.04 2.97 2.56 3i6zA1 LEU 95 H -0.27 0.09 -0.04 -0.55 8.37 7.60 3i6zA1 LEU 95 HA -0.21 0.15 0.66 -0.75 4.35 4.19 3i6zA1 LEU 95 HB2 -0.64 0.05 0.11 -0.04 1.64 1.12 3i6zA1 LEU 95 HB3 -1.20 0.04 0.02 -0.04 1.64 0.46 3i6zA1 LEU 95 HG -0.16 -0.08 -0.03 -0.04 1.64 1.33 3i6zA1 LEU 95 HD13 -0.10 0.05 0.00 -0.04 0.93 0.84 3i6zA1 LEU 95 HD23 0.07 0.02 -0.20 -0.04 0.89 0.74 3i6zA1 TYR 96 H 0.12 0.38 0.13 -0.55 8.29 8.37 3i6zA1 TYR 96 HA -0.19 0.25 0.81 -0.75 4.56 4.68 3i6zA1 TYR 96 HB2 0.01 -0.02 -0.16 -0.04 3.06 2.84 3i6zA1 TYR 96 HB3 -0.05 -0.03 -0.24 -0.04 2.98 2.62 3i6zA1 TYR 96 HD2 -0.14 0.09 -0.74 -0.04 7.15 6.32 3i6zA1 TYR 96 HE2 -0.03 0.02 -0.32 -0.04 6.85 6.48 3i6zA1 LEU 97 H 0.08 0.68 0.28 -0.55 8.37 8.87 3i6zA1 LEU 97 HA 0.18 0.27 1.02 -0.75 4.35 5.05 3i6zA1 LEU 97 HB2 -0.00 0.04 0.04 -0.04 1.64 1.68 3i6zA1 LEU 97 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.46 3i6zA1 LEU 97 HG -0.28 0.12 -0.07 -0.04 1.64 1.37 3i6zA1 LEU 97 HD13 -0.30 -0.01 -0.30 -0.04 0.93 0.28 3i6zA1 LEU 97 HD23 -0.32 -0.01 -0.10 -0.04 0.89 0.42 3i6zA1 ASN 98 H 0.11 0.59 0.41 -0.55 8.53 9.09 3i6zA1 ASN 98 HA -0.10 0.28 1.10 -0.75 4.76 5.28 3i6zA1 ASN 98 HB2 0.07 -0.02 0.13 -0.04 2.88 3.01 3i6zA1 ASN 98 HB3 -0.49 -0.00 0.01 -0.04 2.79 2.27 3i6zA1 ASN 98 HD21 0.22 -0.07 -0.19 -0.04 7.03 6.96 3i6zA1 ASN 98 HD22 0.33 0.08 -0.01 -0.04 7.74 8.10 3i6zA1 ILE 99 H -0.25 0.61 0.28 -0.55 8.25 8.34 3i6zA1 ILE 99 HA 0.08 0.37 1.23 -0.75 4.18 5.11 3i6zA1 ILE 99 HB -0.10 -0.06 0.04 -0.04 1.89 1.73 3i6zA1 ILE 99 HG12 -0.10 0.04 -0.36 -0.04 1.49 1.02 3i6zA1 ILE 99 HG13 -0.19 0.01 -0.24 -0.04 1.21 0.74 3i6zA1 ILE 99 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.63 3i6zA1 ILE 99 HD13 -0.83 0.01 -0.16 -0.04 0.88 -0.14 3i6zA1 TRP 100 H 0.48 0.71 0.34 -0.55 7.97 8.95 3i6zA1 TRP 100 HA 0.16 0.21 1.02 -0.75 4.62 5.25 3i6zA1 TRP 100 HB2 0.12 -0.00 0.13 -0.04 3.23 3.44 3i6zA1 TRP 100 HB3 0.10 0.04 -0.09 -0.04 3.23 3.24 3i6zA1 TRP 100 HD1 0.01 0.10 -0.14 -0.04 7.22 7.15 3i6zA1 TRP 100 HE1 -0.05 0.02 -0.10 -0.04 10.20 10.03 3i6zA1 TRP 100 HE3 0.17 0.30 -0.09 -0.04 7.59 7.94 3i6zA1 TRP 100 HZ2 0.16 0.04 -0.05 -0.04 7.44 7.55 3i6zA1 TRP 100 HZ3 0.24 0.07 -0.08 -0.04 7.13 7.32 3i6zA1 TRP 100 HH2 0.33 0.15 -0.02 -0.04 7.19 7.62 3i6zA1 VAL 101 H 0.32 0.71 0.27 -0.55 8.24 8.99 3i6zA1 VAL 101 HA 0.25 0.24 1.04 -0.75 4.13 4.91 3i6zA1 VAL 101 HB 0.41 -0.13 0.08 -0.04 2.12 2.43 3i6zA1 VAL 101 HG13 0.24 0.11 -0.01 -0.04 0.97 1.27 3i6zA1 VAL 101 HG23 0.37 -0.02 -0.26 -0.04 0.95 1.00 3i6zA1 PRO 102 HA 0.20 -0.04 0.41 -0.51 4.44 4.49 3i6zA1 PRO 102 HB2 0.11 0.09 -0.08 -0.04 2.28 2.36 3i6zA1 PRO 102 HB3 0.13 0.06 0.07 -0.04 2.02 2.24 3i6zA1 PRO 102 HG2 0.12 0.04 -0.02 -0.04 2.03 2.12 3i6zA1 PRO 102 HG3 0.10 0.05 -0.20 -0.04 2.03 1.94 3i6zA1 PRO 102 HD2 0.17 0.08 0.11 -0.04 3.68 4.00 3i6zA1 PRO 102 HD3 0.17 0.31 -0.01 -0.04 3.65 4.09 3i6zA1 SER 103 H 0.17 0.21 0.21 -0.55 8.46 8.50 3i6zA1 SER 103 HA 0.12 0.05 0.66 -0.75 4.49 4.57 3i6zA1 SER 103 HB2 0.12 -0.06 -0.07 -0.04 3.95 3.90 3i6zA1 SER 103 HB3 0.13 0.14 0.15 -0.04 3.93 4.31 3i6zA1 PRO 104 HA 0.08 -0.04 0.35 -0.51 4.44 4.33 3i6zA1 PRO 104 HB2 0.06 0.13 -0.11 -0.04 2.28 2.31 3i6zA1 PRO 104 HB3 0.06 -0.03 0.07 -0.04 2.02 2.08 3i6zA1 PRO 104 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 3i6zA1 PRO 104 HG3 0.06 -0.03 0.07 -0.04 2.03 2.08 3i6zA1 PRO 104 HD2 0.07 0.08 0.06 -0.04 3.68 3.84 3i6zA1 PRO 104 HD3 0.07 0.15 0.63 -0.04 3.65 4.46 3i6zA1 ARG 105 H 0.09 -0.02 0.12 -0.55 8.46 8.10 3i6zA1 ARG 105 HA 0.13 0.30 0.37 -0.75 4.34 4.39 3i6zA1 ARG 105 HB2 0.13 -0.08 0.16 -0.04 1.90 2.07 3i6zA1 ARG 105 HB3 0.08 -0.12 0.11 -0.04 1.80 1.83 3i6zA1 ARG 105 HG2 0.09 0.31 -0.24 -0.04 1.67 1.78 3i6zA1 ARG 105 HG3 0.14 0.07 -0.04 -0.04 1.67 1.81 3i6zA1 ARG 105 HD2 0.05 -0.10 -0.04 -0.04 3.22 3.09 3i6zA1 ARG 105 HD3 0.03 0.09 -0.12 -0.04 3.22 3.18 3i6zA1 PRO 106 HA 0.05 0.02 0.50 -0.51 4.44 4.51 3i6zA1 PRO 106 HB2 0.05 -0.09 0.05 -0.04 2.28 2.25 3i6zA1 PRO 106 HB3 0.06 0.02 0.08 -0.04 2.02 2.14 3i6zA1 PRO 106 HG2 0.09 0.07 -0.03 -0.04 2.03 2.12 3i6zA1 PRO 106 HG3 0.10 0.02 -0.03 -0.04 2.03 2.07 3i6zA1 PRO 106 HD2 0.14 0.13 0.20 -0.04 3.68 4.11 3i6zA1 PRO 106 HD3 0.11 0.16 0.09 -0.04 3.65 3.97 3i6zA1 LYS 107 H 0.03 -0.01 0.14 -0.55 8.42 8.03 3i6zA1 LYS 107 HA 0.02 0.21 0.78 -0.75 4.32 4.57 3i6zA1 LYS 107 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 3i6zA1 LYS 107 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 3i6zA1 LYS 107 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 3i6zA1 LYS 107 HG3 0.01 -0.06 0.00 -0.04 1.46 1.38 3i6zA1 LYS 107 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 3i6zA1 LYS 107 HD3 0.03 0.19 -0.35 -0.04 1.68 1.50 3i6zA1 LYS 107 HE2 0.03 0.04 -0.06 -0.04 2.99 2.95 3i6zA1 LYS 107 HE3 0.02 -0.09 -0.03 -0.04 2.99 2.85 3i6zA1 SER 108 H 0.01 -0.03 -0.04 -0.55 8.46 7.85 3i6zA1 SER 108 HA -0.01 0.24 0.26 -0.75 4.49 4.22 3i6zA1 SER 108 HB2 -0.02 0.07 -0.29 -0.04 3.95 3.66 3i6zA1 SER 108 HB3 -0.01 -0.09 0.09 -0.04 3.93 3.88 3i6zA1 THR 109 H 0.03 0.73 0.23 -0.55 8.28 8.72 3i6zA1 THR 109 HA 0.01 0.24 1.22 -0.75 4.39 5.12 3i6zA1 THR 109 HB 0.04 -0.13 0.03 -0.04 4.32 4.22 3i6zA1 THR 109 HG23 0.06 0.09 -0.11 -0.04 1.22 1.22 3i6zA1 THR 110 H 0.02 0.13 0.22 -0.55 8.28 8.10 3i6zA1 THR 110 HA 0.01 0.14 0.52 -0.75 4.39 4.31 3i6zA1 THR 110 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 3i6zA1 THR 110 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.97 3i6zA1 VAL 111 H 0.03 0.65 0.41 -0.55 8.24 8.78 3i6zA1 VAL 111 HA 0.09 0.28 1.12 -0.75 4.13 4.86 3i6zA1 VAL 111 HB 0.07 0.02 0.06 -0.04 2.12 2.22 3i6zA1 VAL 111 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 3i6zA1 VAL 111 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 3i6zA1 MET 112 H 0.14 0.60 0.35 -0.55 8.47 9.02 3i6zA1 MET 112 HA 0.13 0.30 1.02 -0.75 4.52 5.21 3i6zA1 MET 112 HB2 0.10 -0.05 0.06 -0.04 2.15 2.22 3i6zA1 MET 112 HB3 -0.15 -0.04 -0.03 -0.04 2.03 1.76 3i6zA1 MET 112 HG2 -0.08 0.07 -0.13 -0.04 2.63 2.45 3i6zA1 MET 112 HG3 -0.01 0.00 -0.40 -0.04 2.56 2.12 3i6zA1 MET 112 HE3 -0.63 -0.00 -0.20 -0.04 2.10 1.22 3i6zA1 VAL 113 H 0.33 0.75 0.37 -0.55 8.24 9.14 3i6zA1 VAL 113 HA 0.32 0.26 1.13 -0.75 4.13 5.07 3i6zA1 VAL 113 HB 0.12 -0.03 0.11 -0.04 2.12 2.28 3i6zA1 VAL 113 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 3i6zA1 VAL 113 HG23 0.13 0.01 -0.17 -0.04 0.95 0.89 3i6zA1 TRP 114 H 0.42 0.92 0.50 -0.55 7.97 9.27 3i6zA1 TRP 114 HA -0.50 0.29 0.84 -0.75 4.62 4.50 3i6zA1 TRP 114 HB2 -0.30 0.00 0.02 -0.04 3.23 2.90 3i6zA1 TRP 114 HB3 0.08 0.03 0.25 -0.04 3.23 3.54 3i6zA1 TRP 114 HD1 -0.13 0.03 -0.06 -0.04 7.22 7.03 3i6zA1 TRP 114 HE1 -1.71 -0.06 -0.06 -0.04 10.20 8.33 3i6zA1 TRP 114 HE3 -2.27 0.11 -0.21 -0.04 7.59 5.18 3i6zA1 TRP 114 HZ2 -0.25 -0.09 -0.03 -0.04 7.44 7.02 3i6zA1 TRP 114 HZ3 0.09 -0.01 -0.28 -0.04 7.13 6.89 3i6zA1 TRP 114 HH2 0.13 -0.12 -0.12 -0.04 7.19 7.04 3i6zA1 ILE 115 H -1.02 0.60 0.43 -0.55 8.25 7.71 3i6zA1 ILE 115 HA -0.43 0.15 0.90 -0.75 4.18 4.04 3i6zA1 ILE 115 HB -0.46 -0.05 0.11 -0.04 1.89 1.45 3i6zA1 ILE 115 HG12 -0.22 0.04 -0.19 -0.04 1.49 1.08 3i6zA1 ILE 115 HG13 -0.22 0.09 -0.25 -0.04 1.21 0.79 3i6zA1 ILE 115 HG23 -0.38 0.01 -0.12 -0.04 0.93 0.39 3i6zA1 ILE 115 HD13 -0.15 -0.00 -0.15 -0.04 0.88 0.54 3i6zA1 TYR 116 H -0.48 0.24 0.05 -0.55 8.29 7.54 3i6zA1 TYR 116 HA -0.74 -0.04 0.50 -0.75 4.56 3.53 3i6zA1 TYR 116 HB2 0.11 -0.02 0.12 -0.04 3.06 3.23 3i6zA1 TYR 116 HB3 -0.09 0.07 0.06 -0.04 2.98 2.98 3i6zA1 TYR 116 HD2 0.02 0.15 -0.27 -0.04 7.15 7.01 3i6zA1 TYR 116 HE2 -0.27 0.07 -0.08 -0.04 6.85 6.53 3i6zA1 GLY 117 H 0.10 0.06 0.22 -0.55 8.43 8.27 3i6zA1 GLY 117 HA2 -0.11 0.09 0.80 -0.51 4.01 4.28 3i6zA1 GLY 117 HA3 -0.09 0.02 0.55 -0.51 4.01 3.98 3i6zA1 GLY 118 H -0.27 -0.25 0.31 -0.55 8.43 7.68 3i6zA1 GLY 118 HA2 -0.42 0.05 0.25 -0.51 4.01 3.38 3i6zA1 GLY 118 HA3 -0.28 0.44 0.65 -0.51 4.01 4.31 3i6zA1 GLY 119 H -0.47 -0.15 0.26 -0.55 8.43 7.52 3i6zA1 GLY 119 HA2 -0.66 0.07 0.34 -0.51 4.01 3.25 3i6zA1 GLY 119 HA3 -1.18 0.12 0.34 -0.51 4.01 2.78 3i6zA1 PHE 120 H -0.34 -0.02 -0.43 -0.55 8.34 7.00 3i6zA1 PHE 120 HA 0.14 0.07 0.21 -0.75 4.62 4.29 3i6zA1 PHE 120 HB2 0.02 0.26 0.08 -0.04 3.15 3.47 3i6zA1 PHE 120 HB3 -0.31 0.09 0.24 -0.04 3.06 3.03 3i6zA1 PHE 120 HD2 0.08 0.06 -0.11 -0.04 7.28 7.27 3i6zA1 PHE 120 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.22 3i6zA1 PHE 120 HZ -0.14 -0.01 -0.04 -0.04 7.32 7.10 3i6zA1 TYR 121 H -0.23 0.30 -0.44 -0.55 8.29 7.37 3i6zA1 TYR 121 HA 0.17 -0.03 1.13 -0.75 4.56 5.08 3i6zA1 TYR 121 HB2 -0.07 -0.09 0.18 -0.04 3.06 3.04 3i6zA1 TYR 121 HB3 -0.08 0.04 -0.02 -0.04 2.98 2.88 3i6zA1 TYR 121 HD2 -0.10 0.02 -0.08 -0.04 7.15 6.96 3i6zA1 TYR 121 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3i6zA1 SER 122 H -0.30 0.26 0.09 -0.55 8.46 7.97 3i6zA1 SER 122 HA -0.01 0.16 0.58 -0.75 4.49 4.46 3i6zA1 SER 122 HB2 -0.08 -0.03 0.16 -0.04 3.95 3.96 3i6zA1 SER 122 HB3 -0.04 0.08 -0.10 -0.04 3.93 3.82 3i6zA1 GLY 123 H -0.13 0.14 0.10 -0.55 8.43 7.99 3i6zA1 GLY 123 HA2 -0.19 -0.00 0.43 -0.51 4.01 3.74 3i6zA1 GLY 123 HA3 -0.31 0.33 0.91 -0.51 4.01 4.43 3i6zA1 SER 124 H -0.42 0.29 0.22 -0.55 8.46 7.99 3i6zA1 SER 124 HA -0.49 0.18 0.78 -0.75 4.49 4.21 3i6zA1 SER 124 HB2 -0.16 0.01 -0.03 -0.04 3.95 3.73 3i6zA1 SER 124 HB3 -0.16 -0.07 0.05 -0.04 3.93 3.71 3i6zA1 SER 125 H 0.02 0.25 0.16 -0.55 8.46 8.35 3i6zA1 SER 125 HA 0.45 0.10 0.66 -0.75 4.49 4.95 3i6zA1 SER 125 HB2 0.37 0.01 0.07 -0.04 3.95 4.36 3i6zA1 SER 125 HB3 0.44 0.22 0.09 -0.04 3.93 4.65 3i6zA1 THR 126 H -0.11 -0.04 -0.29 -0.55 8.28 7.30 3i6zA1 THR 126 HA -0.57 0.26 0.62 -0.75 4.39 3.94 3i6zA1 THR 126 HB -1.02 0.03 0.03 -0.04 4.32 3.32 3i6zA1 THR 126 HG23 -0.38 0.04 -0.13 -0.04 1.22 0.71 3i6zA1 LEU 127 H -0.08 0.14 -0.36 -0.55 8.37 7.52 3i6zA1 LEU 127 HA -0.23 0.10 0.37 -0.75 4.35 3.84 3i6zA1 LEU 127 HB2 -0.87 -0.09 -0.02 -0.04 1.64 0.61 3i6zA1 LEU 127 HB3 -0.53 0.08 0.08 -0.04 1.64 1.23 3i6zA1 LEU 127 HG -0.15 0.03 -0.01 -0.04 1.64 1.47 3i6zA1 LEU 127 HD13 -0.34 0.03 0.08 -0.04 0.93 0.65 3i6zA1 LEU 127 HD23 -0.16 0.02 -0.22 -0.04 0.89 0.48 3i6zA1 ASP 128 H -0.22 0.20 0.16 -0.55 8.40 7.99 3i6zA1 ASP 128 HA -0.06 0.13 0.37 -0.75 4.63 4.32 3i6zA1 ASP 128 HB2 -0.20 -0.03 0.10 -0.04 2.71 2.54 3i6zA1 ASP 128 HB3 -0.10 0.01 0.04 -0.04 2.70 2.60 3i6zA1 VAL 129 H -0.49 0.12 -0.24 -0.55 8.24 7.09 3i6zA1 VAL 129 HA -0.29 0.10 0.38 -0.75 4.13 3.56 3i6zA1 VAL 129 HB -0.41 -0.05 -0.08 -0.04 2.12 1.54 3i6zA1 VAL 129 HG13 -0.41 -0.01 -0.02 -0.04 0.97 0.48 3i6zA1 VAL 129 HG23 -1.00 0.02 -0.10 -0.04 0.95 -0.17 3i6zA1 TYR 130 H -0.43 0.40 -0.61 -0.55 8.29 7.10 3i6zA1 TYR 130 HA -1.84 0.15 0.72 -0.75 4.56 2.84 3i6zA1 TYR 130 HB2 -0.19 0.14 -0.10 -0.04 3.06 2.87 3i6zA1 TYR 130 HB3 -0.45 0.01 0.10 -0.04 2.98 2.59 3i6zA1 TYR 130 HD2 -0.47 0.10 -0.16 -0.04 7.15 6.59 3i6zA1 TYR 130 HE2 0.21 -0.00 0.03 -0.04 6.85 7.05 3i6zA1 ASN 131 H -0.17 0.33 -0.36 -0.55 8.53 7.78 3i6zA1 ASN 131 HA -0.09 0.04 0.36 -0.75 4.76 4.31 3i6zA1 ASN 131 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 3i6zA1 ASN 131 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.83 3i6zA1 ASN 131 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 3i6zA1 ASN 131 HD22 0.05 0.01 0.02 -0.04 7.74 7.78 3i6zA1 GLY 132 H -2.16 0.19 0.17 -0.55 8.43 6.09 3i6zA1 GLY 132 HA2 -0.31 0.11 0.29 -0.51 4.01 3.58 3i6zA1 GLY 132 HA3 -1.16 0.10 0.28 -0.51 4.01 2.71 3i6zA1 LYS 133 H -1.09 0.09 -0.38 -0.55 8.42 6.49 3i6zA1 LYS 133 HA -0.32 0.12 0.27 -0.75 4.32 3.63 3i6zA1 LYS 133 HB2 -0.17 0.06 -0.09 -0.04 1.87 1.63 3i6zA1 LYS 133 HB3 -0.25 0.01 -0.02 -0.04 1.79 1.49 3i6zA1 LYS 133 HG2 -0.97 -0.05 -0.05 -0.04 1.46 0.34 3i6zA1 LYS 133 HG3 -0.97 -0.01 -0.19 -0.04 1.46 0.25 3i6zA1 LYS 133 HD2 -0.20 0.14 -0.11 -0.04 1.69 1.49 3i6zA1 LYS 133 HD3 -0.20 -0.03 -0.05 -0.04 1.68 1.36 3i6zA1 LYS 133 HE2 -0.50 -0.05 -0.01 -0.04 2.99 2.39 3i6zA1 LYS 133 HE3 -0.38 -0.12 0.04 -0.04 2.99 2.48 3i6zA1 TYR 134 H -0.56 0.23 -0.22 -0.55 8.29 7.20 3i6zA1 TYR 134 HA 0.03 0.02 0.26 -0.75 4.56 4.13 3i6zA1 TYR 134 HB2 -0.08 0.31 0.03 -0.04 3.06 3.27 3i6zA1 TYR 134 HB3 -0.05 -0.03 -0.04 -0.04 2.98 2.82 3i6zA1 TYR 134 HD2 -0.06 0.15 -0.04 -0.04 7.15 7.17 3i6zA1 TYR 134 HE2 -0.08 -0.05 -0.02 -0.04 6.85 6.66 3i6zA1 LEU 135 H -0.03 0.19 -0.25 -0.55 8.37 7.73 3i6zA1 LEU 135 HA -0.03 0.04 0.36 -0.75 4.35 3.97 3i6zA1 LEU 135 HB2 -0.20 0.03 0.00 -0.04 1.64 1.42 3i6zA1 LEU 135 HB3 -0.15 0.05 0.01 -0.04 1.64 1.51 3i6zA1 LEU 135 HG -0.08 0.03 -0.25 -0.04 1.64 1.30 3i6zA1 LEU 135 HD13 -0.10 0.01 0.00 -0.04 0.93 0.80 3i6zA1 LEU 135 HD23 -0.32 0.02 -0.11 -0.04 0.89 0.44 3i6zA1 ALA 136 H -0.04 0.49 -0.17 -0.55 8.40 8.13 3i6zA1 ALA 136 HA 0.08 0.05 0.39 -0.75 4.34 4.11 3i6zA1 ALA 136 HB3 0.17 0.01 0.02 -0.04 1.41 1.57 3i6zA1 TYR 137 H 0.15 0.58 -0.21 -0.55 8.29 8.26 3i6zA1 TYR 137 HA 0.05 0.05 0.39 -0.75 4.56 4.30 3i6zA1 TYR 137 HB2 0.01 -0.05 -0.01 -0.04 3.06 2.97 3i6zA1 TYR 137 HB3 0.00 0.01 0.10 -0.04 2.98 3.05 3i6zA1 TYR 137 HD2 0.04 -0.02 -0.06 -0.04 7.15 7.07 3i6zA1 TYR 137 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 3i6zA1 THR 138 H 0.08 0.68 -0.00 -0.55 8.28 8.49 3i6zA1 THR 138 HA -0.32 0.01 0.30 -0.75 4.39 3.63 3i6zA1 THR 138 HB -0.01 0.01 0.06 -0.04 4.32 4.33 3i6zA1 THR 138 HG23 -0.06 -0.03 -0.08 -0.04 1.22 1.01 3i6zA1 GLU 139 H -0.01 0.54 -0.18 -0.55 8.60 8.41 3i6zA1 GLU 139 HA 0.02 0.15 0.82 -0.75 4.29 4.53 3i6zA1 GLU 139 HB2 0.01 0.12 0.01 -0.04 2.09 2.19 3i6zA1 GLU 139 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 3i6zA1 GLU 139 HG2 0.02 -0.09 -0.19 -0.04 2.34 2.04 3i6zA1 GLU 139 HG3 0.04 0.06 -0.14 -0.04 2.34 2.25 3i6zA1 GLU 140 H -0.02 0.28 -0.42 -0.55 8.60 7.90 3i6zA1 GLU 140 HA 0.04 0.11 0.38 -0.75 4.29 4.06 3i6zA1 GLU 140 HB2 -0.01 -0.05 -0.41 -0.04 2.09 1.59 3i6zA1 GLU 140 HB3 0.02 0.02 0.27 -0.04 1.99 2.26 3i6zA1 GLU 140 HG2 0.03 -0.08 0.07 -0.04 2.34 2.32 3i6zA1 GLU 140 HG3 0.04 0.03 0.07 -0.04 2.34 2.44 3i6zA1 VAL 141 H 0.06 0.16 0.03 -0.55 8.24 7.94 3i6zA1 VAL 141 HA 0.06 0.25 0.97 -0.75 4.13 4.65 3i6zA1 VAL 141 HB 0.06 0.10 -0.10 -0.04 2.12 2.14 3i6zA1 VAL 141 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.69 3i6zA1 VAL 141 HG23 0.05 -0.03 -0.32 -0.04 0.95 0.60 3i6zA1 VAL 142 H 0.10 0.59 0.22 -0.55 8.24 8.60 3i6zA1 VAL 142 HA 0.19 0.27 0.88 -0.75 4.13 4.72 3i6zA1 VAL 142 HB 0.11 -0.01 0.12 -0.04 2.12 2.30 3i6zA1 VAL 142 HG13 0.14 -0.03 -0.19 -0.04 0.97 0.85 3i6zA1 VAL 142 HG23 0.14 -0.00 -0.16 -0.04 0.95 0.89 3i6zA1 LEU 143 H 0.30 0.50 0.28 -0.55 8.37 8.91 3i6zA1 LEU 143 HA 0.26 0.23 1.00 -0.75 4.35 5.09 3i6zA1 LEU 143 HB2 0.18 0.02 -0.06 -0.04 1.64 1.74 3i6zA1 LEU 143 HB3 0.40 -0.10 0.18 -0.04 1.64 2.07 3i6zA1 LEU 143 HG 0.04 -0.07 -0.03 -0.04 1.64 1.54 3i6zA1 LEU 143 HD13 0.39 -0.02 -0.28 -0.04 0.93 0.98 3i6zA1 LEU 143 HD23 0.34 0.05 -0.06 -0.04 0.89 1.18 3i6zA1 VAL 144 H 0.32 0.90 0.52 -0.55 8.24 9.43 3i6zA1 VAL 144 HA 0.29 0.39 1.32 -0.75 4.13 5.37 3i6zA1 VAL 144 HB 0.20 -0.07 0.14 -0.04 2.12 2.35 3i6zA1 VAL 144 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 3i6zA1 VAL 144 HG23 0.12 0.01 -0.15 -0.04 0.95 0.89 3i6zA1 SER 145 H 0.33 0.56 0.40 -0.55 8.46 9.20 3i6zA1 SER 145 HA 0.39 0.16 1.16 -0.75 4.49 5.44 3i6zA1 SER 145 HB2 0.52 0.01 0.19 -0.04 3.95 4.64 3i6zA1 SER 145 HB3 0.59 -0.01 0.08 -0.04 3.93 4.55 3i6zA1 LEU 146 H 0.12 0.45 0.25 -0.55 8.37 8.64 3i6zA1 LEU 146 HA 0.11 0.17 0.99 -0.75 4.35 4.86 3i6zA1 LEU 146 HB2 -0.16 0.01 0.18 -0.04 1.64 1.64 3i6zA1 LEU 146 HB3 -0.10 0.00 0.01 -0.04 1.64 1.51 3i6zA1 LEU 146 HG -0.05 0.17 0.05 -0.04 1.64 1.77 3i6zA1 LEU 146 HD13 -0.08 -0.02 -0.27 -0.04 0.93 0.52 3i6zA1 LEU 146 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.65 3i6zA1 SER 147 H 0.24 0.29 0.24 -0.55 8.46 8.69 3i6zA1 SER 147 HA 0.21 0.05 0.69 -0.75 4.49 4.69 3i6zA1 SER 147 HB2 0.31 -0.10 0.18 -0.04 3.95 4.30 3i6zA1 SER 147 HB3 0.32 0.04 -0.03 -0.04 3.93 4.23 3i6zA1 TYR 148 H 0.03 0.29 0.12 -0.55 8.29 8.18 3i6zA1 TYR 148 HA 0.15 0.07 0.48 -0.75 4.56 4.51 3i6zA1 TYR 148 HB2 0.08 0.10 0.15 -0.04 3.06 3.35 3i6zA1 TYR 148 HB3 0.04 0.10 -0.17 -0.04 2.98 2.91 3i6zA1 TYR 148 HD2 -0.07 0.06 -0.33 -0.04 7.15 6.78 3i6zA1 TYR 148 HE2 -0.29 -0.04 -0.15 -0.04 6.85 6.34 3i6zA1 ARG 149 H 0.16 0.15 0.10 -0.55 8.46 8.32 3i6zA1 ARG 149 HA 0.06 0.02 0.41 -0.75 4.34 4.08 3i6zA1 ARG 149 HB2 0.02 -0.01 -0.01 -0.04 1.90 1.86 3i6zA1 ARG 149 HB3 0.10 -0.01 -0.40 -0.04 1.80 1.45 3i6zA1 ARG 149 HG2 0.00 -0.04 0.00 -0.04 1.67 1.60 3i6zA1 ARG 149 HG3 0.03 -0.06 -0.01 -0.04 1.67 1.59 3i6zA1 ARG 149 HD2 0.04 0.20 -0.04 -0.04 3.22 3.38 3i6zA1 ARG 149 HD3 -0.01 0.04 0.06 -0.04 3.22 3.26 3i6zA1 VAL 150 H 0.15 0.15 0.11 -0.55 8.24 8.11 3i6zA1 VAL 150 HA 0.58 0.24 0.81 -0.75 4.13 5.00 3i6zA1 VAL 150 HB 0.25 -0.11 -0.41 -0.04 2.12 1.82 3i6zA1 VAL 150 HG13 0.08 0.08 -0.37 -0.04 0.97 0.71 3i6zA1 VAL 150 HG23 0.12 -0.02 -0.30 -0.04 0.95 0.70 3i6zA1 GLY 151 H 0.45 0.83 0.49 -0.55 8.43 9.65 3i6zA1 GLY 151 HA2 0.36 0.05 0.42 -0.51 4.01 4.33 3i6zA1 GLY 151 HA3 0.31 0.03 0.50 -0.51 4.01 4.35 3i6zA1 ALA 152 H -0.09 0.16 0.16 -0.55 8.40 8.08 3i6zA1 ALA 152 HA -0.81 0.03 0.35 -0.75 4.34 3.15 3i6zA1 ALA 152 HB3 -0.79 0.04 0.06 -0.04 1.41 0.68 3i6zA1 PHE 153 H -0.19 0.14 -0.17 -0.55 8.34 7.56 3i6zA1 PHE 153 HA 0.02 0.05 0.33 -0.75 4.62 4.27 3i6zA1 PHE 153 HB2 0.01 0.14 0.05 -0.04 3.15 3.31 3i6zA1 PHE 153 HB3 -0.07 0.01 0.09 -0.04 3.06 3.05 3i6zA1 PHE 153 HD2 -0.08 0.15 0.07 -0.04 7.28 7.38 3i6zA1 PHE 153 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 3i6zA1 PHE 153 HZ 0.01 -0.02 0.10 -0.04 7.32 7.36 3i6zA1 GLY 154 H 0.17 0.38 -0.77 -0.55 8.43 7.67 3i6zA1 GLY 154 HA2 -0.15 0.20 0.76 -0.51 4.01 4.30 3i6zA1 GLY 154 HA3 -0.27 0.17 -0.11 -0.51 4.01 3.29 3i6zA1 PHE 155 H 0.10 0.31 -0.16 -0.55 8.34 8.03 3i6zA1 PHE 155 HA 0.05 -0.04 0.77 -0.75 4.62 4.65 3i6zA1 PHE 155 HB2 0.19 0.12 -0.46 -0.04 3.15 2.96 3i6zA1 PHE 155 HB3 0.07 0.10 -0.32 -0.04 3.06 2.86 3i6zA1 PHE 155 HD2 0.08 -0.01 -0.19 -0.04 7.28 7.11 3i6zA1 PHE 155 HE2 0.16 0.02 -0.00 -0.04 7.38 7.52 3i6zA1 PHE 155 HZ 0.20 0.01 -0.17 -0.04 7.32 7.33 3i6zA1 LEU 156 H -0.07 0.47 0.08 -0.55 8.37 8.31 3i6zA1 LEU 156 HA -0.08 -0.00 0.41 -0.75 4.35 3.92 3i6zA1 LEU 156 HB2 -0.63 -0.04 0.15 -0.04 1.64 1.08 3i6zA1 LEU 156 HB3 -0.53 0.05 0.06 -0.04 1.64 1.18 3i6zA1 LEU 156 HG -0.27 -0.01 -0.13 -0.04 1.64 1.18 3i6zA1 LEU 156 HD13 -0.53 -0.00 -0.01 -0.04 0.93 0.35 3i6zA1 LEU 156 HD23 -0.97 -0.00 -0.16 -0.04 0.89 -0.28 3i6zA1 ALA 157 H 0.06 0.17 0.13 -0.55 8.40 8.22 3i6zA1 ALA 157 HA -0.00 0.24 0.76 -0.75 4.34 4.59 3i6zA1 ALA 157 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 3i6zA1 LEU 158 H -0.01 0.85 0.02 -0.55 8.37 8.69 3i6zA1 LEU 158 HA 0.01 0.10 0.78 -0.75 4.35 4.49 3i6zA1 LEU 158 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 3i6zA1 LEU 158 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.56 3i6zA1 LEU 158 HG -0.09 -0.01 -0.35 -0.04 1.64 1.15 3i6zA1 LEU 158 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 3i6zA1 LEU 158 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 3i6zA1 HIS 159 H 0.13 0.17 -0.09 -0.55 8.41 8.07 3i6zA1 HIS 159 HA 0.01 0.11 0.42 -0.75 4.63 4.42 3i6zA1 HIS 159 HB2 0.02 0.01 0.11 -0.04 3.26 3.36 3i6zA1 HIS 159 HB3 0.01 -0.04 0.10 -0.04 3.20 3.23 3i6zA1 HIS 159 HD2 0.01 -0.06 -0.08 -0.04 6.97 6.80 3i6zA1 HIS 159 HE1 0.03 0.10 0.06 -0.04 7.75 7.89 3i6zA1 GLY 160 H -0.38 0.22 0.20 -0.55 8.43 7.93 3i6zA1 GLY 160 HA2 -0.32 0.01 0.36 -0.51 4.01 3.55 3i6zA1 GLY 160 HA3 -0.18 0.15 0.82 -0.51 4.01 4.29 3i6zA1 SER 161 H -0.07 0.48 -0.00 -0.55 8.46 8.32 3i6zA1 SER 161 HA -0.03 0.12 0.82 -0.75 4.49 4.65 3i6zA1 SER 161 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.82 3i6zA1 SER 161 HB3 -0.02 0.40 0.05 -0.04 3.93 4.32 3i6zA1 GLN 162 H -0.00 0.12 0.15 -0.55 8.47 8.19 3i6zA1 GLN 162 HA 0.01 0.23 0.76 -0.75 4.36 4.60 3i6zA1 GLN 162 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 3i6zA1 GLN 162 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 3i6zA1 GLN 162 HG2 -0.01 -0.01 -0.07 -0.04 2.40 2.27 3i6zA1 GLN 162 HG3 0.00 0.02 -0.01 -0.04 2.39 2.36 3i6zA1 GLN 162 HE21 -0.01 0.01 -0.12 -0.04 6.97 6.80 3i6zA1 GLN 162 HE22 -0.03 0.01 -0.20 -0.04 7.69 7.44 3i6zA1 GLU 163 H 0.01 -0.10 -0.06 -0.55 8.60 7.91 3i6zA1 GLU 163 HA 0.05 0.21 0.56 -0.75 4.29 4.34 3i6zA1 GLU 163 HB2 0.03 -0.12 -0.00 -0.04 2.09 1.95 3i6zA1 GLU 163 HB3 0.07 0.13 -0.06 -0.04 1.99 2.08 3i6zA1 GLU 163 HG2 0.03 -0.13 -0.01 -0.04 2.34 2.19 3i6zA1 GLU 163 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3i6zA1 ALA 164 H 0.01 -0.06 -0.46 -0.55 8.40 7.35 3i6zA1 ALA 164 HA 0.06 0.47 0.46 -0.75 4.34 4.58 3i6zA1 ALA 164 HB3 -0.12 0.01 -0.09 -0.04 1.41 1.17 3i6zA1 PRO 165 HA 0.04 0.02 0.43 -0.51 4.44 4.42 3i6zA1 PRO 165 HB2 0.06 -0.03 0.02 -0.04 2.28 2.29 3i6zA1 PRO 165 HB3 0.03 0.09 0.15 -0.04 2.02 2.26 3i6zA1 PRO 165 HG2 0.04 0.17 0.01 -0.04 2.03 2.20 3i6zA1 PRO 165 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 3i6zA1 PRO 165 HD2 0.04 0.43 -0.02 -0.04 3.68 4.10 3i6zA1 PRO 165 HD3 0.04 0.13 -0.42 -0.04 3.65 3.36 3i6zA1 GLY 166 H 0.02 0.19 -0.27 -0.55 8.43 7.83 3i6zA1 GLY 166 HA2 0.03 0.22 0.04 -0.51 4.01 3.80 3i6zA1 GLY 166 HA3 0.06 0.09 0.66 -0.51 4.01 4.32 3i6zA1 ASN 167 H 0.12 0.21 0.10 -0.55 8.53 8.42 3i6zA1 ASN 167 HA 0.08 -0.00 0.38 -0.75 4.76 4.47 3i6zA1 ASN 167 HB2 -0.03 0.25 -0.22 -0.04 2.88 2.83 3i6zA1 ASN 167 HB3 -0.34 -0.04 0.19 -0.04 2.79 2.56 3i6zA1 ASN 167 HD21 0.19 0.44 0.21 -0.04 7.03 7.83 3i6zA1 ASN 167 HD22 0.05 -0.06 0.02 -0.04 7.74 7.70 3i6zA1 VAL 168 H -0.14 0.17 -0.54 -0.55 8.24 7.18 3i6zA1 VAL 168 HA -0.04 0.03 0.35 -0.75 4.13 3.72 3i6zA1 VAL 168 HB -0.02 0.09 -0.06 -0.04 2.12 2.08 3i6zA1 VAL 168 HG13 0.01 0.03 -0.27 -0.04 0.97 0.69 3i6zA1 VAL 168 HG23 -0.08 -0.01 -0.17 -0.04 0.95 0.65 3i6zA1 GLY 169 H -0.74 0.50 -0.16 -0.55 8.43 7.49 3i6zA1 GLY 169 HA2 -0.01 -0.05 0.51 -0.51 4.01 3.95 3i6zA1 GLY 169 HA3 -0.41 0.21 0.27 -0.51 4.01 3.57 3i6zA1 LEU 170 H -0.11 0.20 -0.25 -0.55 8.37 7.66 3i6zA1 LEU 170 HA -0.03 0.06 0.47 -0.75 4.35 4.10 3i6zA1 LEU 170 HB2 -0.51 0.19 0.17 -0.04 1.64 1.45 3i6zA1 LEU 170 HB3 -0.57 0.02 -0.01 -0.04 1.64 1.04 3i6zA1 LEU 170 HG 0.12 -0.06 0.02 -0.04 1.64 1.67 3i6zA1 LEU 170 HD13 -0.64 -0.00 0.03 -0.04 0.93 0.28 3i6zA1 LEU 170 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.66 3i6zA1 LEU 171 H -0.01 0.39 -0.14 -0.55 8.37 8.06 3i6zA1 LEU 171 HA 0.20 0.04 0.45 -0.75 4.35 4.28 3i6zA1 LEU 171 HB2 0.05 0.12 0.17 -0.04 1.64 1.94 3i6zA1 LEU 171 HB3 0.10 0.02 0.08 -0.04 1.64 1.79 3i6zA1 LEU 171 HG 0.09 0.08 0.01 -0.04 1.64 1.79 3i6zA1 LEU 171 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 3i6zA1 LEU 171 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.07 3i6zA1 ASP 172 H 0.07 0.44 -0.24 -0.55 8.40 8.12 3i6zA1 ASP 172 HA 0.22 0.04 0.47 -0.75 4.63 4.60 3i6zA1 ASP 172 HB2 0.21 0.17 0.28 -0.04 2.71 3.33 3i6zA1 ASP 172 HB3 0.32 0.02 0.13 -0.04 2.70 3.13 3i6zA1 GLN 173 H 0.07 0.38 -0.22 -0.55 8.47 8.15 3i6zA1 GLN 173 HA -0.09 0.03 0.35 -0.75 4.36 3.90 3i6zA1 GLN 173 HB2 0.15 0.17 0.12 -0.04 2.15 2.55 3i6zA1 GLN 173 HB3 -0.08 -0.05 -0.04 -0.04 2.02 1.82 3i6zA1 GLN 173 HG2 -0.33 -0.06 -0.10 -0.04 2.40 1.87 3i6zA1 GLN 173 HG3 -0.24 0.24 0.08 -0.04 2.39 2.43 3i6zA1 GLN 173 HE21 -0.67 -0.06 -0.12 -0.04 6.97 6.08 3i6zA1 GLN 173 HE22 -2.60 0.02 -0.17 -0.04 7.69 4.89 3i6zA1 ARG 174 H 0.11 0.48 -0.17 -0.55 8.46 8.33 3i6zA1 ARG 174 HA -0.14 0.03 0.36 -0.75 4.34 3.84 3i6zA1 ARG 174 HB2 0.22 -0.02 0.06 -0.04 1.90 2.12 3i6zA1 ARG 174 HB3 0.13 0.06 0.15 -0.04 1.80 2.10 3i6zA1 ARG 174 HG2 0.03 -0.02 -0.25 -0.04 1.67 1.39 3i6zA1 ARG 174 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 3i6zA1 ARG 174 HD2 0.08 -0.06 -0.04 -0.04 3.22 3.16 3i6zA1 ARG 174 HD3 0.01 0.08 -0.02 -0.04 3.22 3.24 3i6zA1 MET 175 H 0.06 0.61 -0.20 -0.55 8.47 8.39 3i6zA1 MET 175 HA 0.08 0.01 0.43 -0.75 4.52 4.29 3i6zA1 MET 175 HB2 0.14 0.07 0.10 -0.04 2.15 2.42 3i6zA1 MET 175 HB3 0.25 0.06 0.08 -0.04 2.03 2.37 3i6zA1 MET 175 HG2 0.32 0.07 -0.11 -0.04 2.63 2.87 3i6zA1 MET 175 HG3 0.16 -0.06 0.05 -0.04 2.56 2.67 3i6zA1 MET 175 HE3 0.09 0.01 -0.21 -0.04 2.10 1.95 3i6zA1 ALA 176 H -0.31 0.53 -0.20 -0.55 8.40 7.87 3i6zA1 ALA 176 HA -0.55 0.01 0.43 -0.75 4.34 3.47 3i6zA1 ALA 176 HB3 -0.93 0.03 0.08 -0.04 1.41 0.55 3i6zA1 LEU 177 H -0.13 0.53 -0.15 -0.55 8.37 8.07 3i6zA1 LEU 177 HA 0.01 -0.02 0.44 -0.75 4.35 4.02 3i6zA1 LEU 177 HB2 -0.08 0.12 0.14 -0.04 1.64 1.77 3i6zA1 LEU 177 HB3 0.01 0.08 0.02 -0.04 1.64 1.70 3i6zA1 LEU 177 HG -0.22 0.16 -0.02 -0.04 1.64 1.52 3i6zA1 LEU 177 HD13 -0.39 -0.01 -0.12 -0.04 0.93 0.37 3i6zA1 LEU 177 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.67 3i6zA1 GLN 178 H 0.02 0.48 -0.25 -0.55 8.47 8.17 3i6zA1 GLN 178 HA 0.05 0.05 0.48 -0.75 4.36 4.18 3i6zA1 GLN 178 HB2 0.03 0.05 0.12 -0.04 2.15 2.31 3i6zA1 GLN 178 HB3 0.10 0.16 0.20 -0.04 2.02 2.43 3i6zA1 GLN 178 HG2 0.05 -0.03 -0.01 -0.04 2.40 2.37 3i6zA1 GLN 178 HG3 0.06 -0.05 -0.15 -0.04 2.39 2.22 3i6zA1 GLN 178 HE21 -0.10 0.01 -0.00 -0.04 6.97 6.84 3i6zA1 GLN 178 HE22 0.05 -0.06 0.03 -0.04 7.69 7.68 3i6zA1 TRP 179 H 0.25 0.51 -0.13 -0.55 7.97 8.05 3i6zA1 TRP 179 HA 0.06 -0.01 0.40 -0.75 4.62 4.32 3i6zA1 TRP 179 HB2 0.05 0.12 0.16 -0.04 3.23 3.52 3i6zA1 TRP 179 HB3 -0.02 0.08 0.11 -0.04 3.23 3.37 3i6zA1 TRP 179 HD1 0.11 0.04 0.03 -0.04 7.22 7.35 3i6zA1 TRP 179 HE1 0.11 -0.01 -0.04 -0.04 10.20 10.22 3i6zA1 TRP 179 HE3 0.01 0.07 -0.44 -0.04 7.59 7.19 3i6zA1 TRP 179 HZ2 0.24 -0.01 -0.10 -0.04 7.44 7.52 3i6zA1 TRP 179 HZ3 -0.13 0.00 -0.22 -0.04 7.13 6.74 3i6zA1 TRP 179 HH2 0.33 0.02 -0.15 -0.04 7.19 7.35 3i6zA1 VAL 180 H 0.27 0.61 -0.16 -0.55 8.24 8.41 3i6zA1 VAL 180 HA 0.24 -0.06 0.35 -0.75 4.13 3.91 3i6zA1 VAL 180 HB 0.13 0.16 0.16 -0.04 2.12 2.52 3i6zA1 VAL 180 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.84 3i6zA1 VAL 180 HG23 0.17 0.02 -0.04 -0.04 0.95 1.06 3i6zA1 HIS 181 H 0.16 0.66 -0.12 -0.55 8.41 8.56 3i6zA1 HIS 181 HA -0.02 0.00 0.42 -0.75 4.63 4.29 3i6zA1 HIS 181 HB2 0.01 0.16 0.19 -0.04 3.26 3.59 3i6zA1 HIS 181 HB3 -0.01 0.05 0.22 -0.04 3.20 3.42 3i6zA1 HIS 181 HD2 -0.01 0.14 0.02 -0.04 6.97 7.06 3i6zA1 HIS 181 HE1 -0.04 -0.08 -0.06 -0.04 7.75 7.52 3i6zA1 ASP 182 H 0.02 0.61 -0.15 -0.55 8.40 8.33 3i6zA1 ASP 182 HA -0.10 0.04 0.49 -0.75 4.63 4.31 3i6zA1 ASP 182 HB2 -0.22 0.05 0.13 -0.04 2.71 2.63 3i6zA1 ASP 182 HB3 -0.12 -0.12 0.04 -0.04 2.70 2.47 3i6zA1 ASN 183 H -0.32 0.55 -0.11 -0.55 8.53 8.10 3i6zA1 ASN 183 HA -0.16 0.19 1.14 -0.75 4.76 5.18 3i6zA1 ASN 183 HB2 -1.50 0.19 0.01 -0.04 2.88 1.53 3i6zA1 ASN 183 HB3 -0.37 -0.09 0.07 -0.04 2.79 2.36 3i6zA1 ASN 183 HD21 -0.82 -0.04 -0.05 -0.04 7.03 6.08 3i6zA1 ASN 183 HD22 -1.76 0.29 0.08 -0.04 7.74 6.31 3i6zA1 ILE 184 H -0.11 0.79 0.12 -0.55 8.25 8.49 3i6zA1 ILE 184 HA 0.23 0.00 0.29 -0.75 4.18 3.95 3i6zA1 ILE 184 HB 0.05 0.09 0.11 -0.04 1.89 2.10 3i6zA1 ILE 184 HG12 0.07 0.02 -0.12 -0.04 1.49 1.43 3i6zA1 ILE 184 HG13 0.10 -0.11 -0.02 -0.04 1.21 1.14 3i6zA1 ILE 184 HG23 -0.03 0.04 -0.34 -0.04 0.93 0.55 3i6zA1 ILE 184 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 3i6zA1 GLN 185 H -0.28 0.15 -0.43 -0.55 8.47 7.36 3i6zA1 GLN 185 HA -0.15 0.51 0.44 -0.75 4.36 4.40 3i6zA1 GLN 185 HB2 -0.33 -0.00 0.09 -0.04 2.15 1.87 3i6zA1 GLN 185 HB3 -0.32 0.01 0.10 -0.04 2.02 1.76 3i6zA1 GLN 185 HG2 -1.08 -0.06 -0.05 -0.04 2.40 1.16 3i6zA1 GLN 185 HG3 -1.43 -0.00 -0.17 -0.04 2.39 0.75 3i6zA1 GLN 185 HE21 -0.22 -0.05 0.02 -0.04 6.97 6.68 3i6zA1 GLN 185 HE22 -0.53 -0.03 -0.02 -0.04 7.69 7.07 3i6zA1 PHE 186 H -0.39 0.45 -0.27 -0.55 8.34 7.57 3i6zA1 PHE 186 HA -0.13 0.07 0.49 -0.75 4.62 4.30 3i6zA1 PHE 186 HB2 -0.33 0.05 0.05 -0.04 3.15 2.88 3i6zA1 PHE 186 HB3 -0.32 -0.02 0.12 -0.04 3.06 2.79 3i6zA1 PHE 186 HD2 -0.15 0.00 0.14 -0.04 7.28 7.23 3i6zA1 PHE 186 HE2 -0.14 -0.02 0.07 -0.04 7.38 7.26 3i6zA1 PHE 186 HZ -0.11 -0.03 0.03 -0.04 7.32 7.17 3i6zA1 PHE 187 H 0.22 0.40 -0.35 -0.55 8.34 8.06 3i6zA1 PHE 187 HA -0.02 0.15 0.70 -0.75 4.62 4.69 3i6zA1 PHE 187 HB2 0.02 0.05 0.02 -0.04 3.15 3.20 3i6zA1 PHE 187 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.02 3i6zA1 PHE 187 HD2 -0.37 0.05 -0.09 -0.04 7.28 6.83 3i6zA1 PHE 187 HE2 -0.49 -0.03 -0.16 -0.04 7.38 6.66 3i6zA1 PHE 187 HZ 0.23 -0.02 -0.16 -0.04 7.32 7.33 3i6zA1 GLY 188 H 0.04 0.35 -0.42 -0.55 8.43 7.85 3i6zA1 GLY 188 HA2 0.03 0.18 0.09 -0.51 4.01 3.80 3i6zA1 GLY 188 HA3 0.08 0.15 0.49 -0.51 4.01 4.22 3i6zA1 GLY 189 H 0.09 0.34 -0.20 -0.55 8.43 8.11 3i6zA1 GLY 189 HA2 0.05 0.14 0.56 -0.51 4.01 4.24 3i6zA1 GLY 189 HA3 0.06 -0.03 0.09 -0.51 4.01 3.62 3i6zA1 ASP 190 H 0.01 0.71 0.09 -0.55 8.40 8.66 3i6zA1 ASP 190 HA -0.05 0.17 0.70 -0.75 4.63 4.69 3i6zA1 ASP 190 HB2 -0.02 0.04 -0.26 -0.04 2.71 2.43 3i6zA1 ASP 190 HB3 -0.01 0.09 -0.07 -0.04 2.70 2.67 3i6zA1 PRO 191 HA -0.05 0.08 0.26 -0.51 4.44 4.22 3i6zA1 PRO 191 HB2 -0.28 0.01 -0.02 -0.04 2.28 1.95 3i6zA1 PRO 191 HB3 -0.30 0.22 0.18 -0.04 2.02 2.08 3i6zA1 PRO 191 HG2 -0.23 0.02 0.07 -0.04 2.03 1.85 3i6zA1 PRO 191 HG3 -0.22 -0.03 0.04 -0.04 2.03 1.78 3i6zA1 PRO 191 HD2 -0.11 0.03 0.13 -0.04 3.68 3.69 3i6zA1 PRO 191 HD3 -0.12 0.34 0.29 -0.04 3.65 4.12 3i6zA1 LYS 192 H -0.05 0.04 -0.52 -0.55 8.42 7.33 3i6zA1 LYS 192 HA -0.01 0.15 0.54 -0.75 4.32 4.26 3i6zA1 LYS 192 HB2 -0.03 -0.00 -0.06 -0.04 1.87 1.74 3i6zA1 LYS 192 HB3 -0.02 0.02 0.06 -0.04 1.79 1.81 3i6zA1 LYS 192 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.40 3i6zA1 LYS 192 HG3 -0.05 -0.04 -0.02 -0.04 1.46 1.30 3i6zA1 LYS 192 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 3i6zA1 LYS 192 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3i6zA1 LYS 192 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 3i6zA1 LYS 192 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.93 3i6zA1 THR 193 H -0.01 0.52 -0.34 -0.55 8.28 7.91 3i6zA1 THR 193 HA -0.01 0.22 0.92 -0.75 4.39 4.77 3i6zA1 THR 193 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 3i6zA1 THR 193 HG23 -0.04 0.01 0.09 -0.04 1.22 1.24 3i6zA1 VAL 194 H 0.06 0.20 -0.11 -0.55 8.24 7.84 3i6zA1 VAL 194 HA 0.07 0.24 0.92 -0.75 4.13 4.62 3i6zA1 VAL 194 HB 0.15 -0.03 0.19 -0.04 2.12 2.39 3i6zA1 VAL 194 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.83 3i6zA1 VAL 194 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 3i6zA1 THR 195 H 0.08 0.83 0.41 -0.55 8.28 9.05 3i6zA1 THR 195 HA 0.14 0.25 1.07 -0.75 4.39 5.09 3i6zA1 THR 195 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 3i6zA1 THR 195 HG23 0.12 -0.04 -0.37 -0.04 1.22 0.89 3i6zA1 ILE 196 H 0.07 0.52 0.33 -0.55 8.25 8.61 3i6zA1 ILE 196 HA 0.17 0.21 1.07 -0.75 4.18 4.87 3i6zA1 ILE 196 HB -0.15 -0.03 0.05 -0.04 1.89 1.72 3i6zA1 ILE 196 HG12 -0.55 0.18 0.13 -0.04 1.49 1.21 3i6zA1 ILE 196 HG13 -0.22 -0.14 0.04 -0.04 1.21 0.85 3i6zA1 ILE 196 HG23 -0.20 0.01 -0.08 -0.04 0.93 0.62 3i6zA1 ILE 196 HD13 -0.89 0.00 -0.08 -0.04 0.88 -0.13 3i6zA1 PHE 197 H 0.38 0.74 0.40 -0.55 8.34 9.31 3i6zA1 PHE 197 HA 0.04 0.37 0.84 -0.75 4.62 5.11 3i6zA1 PHE 197 HB2 0.29 -0.08 0.06 -0.04 3.15 3.38 3i6zA1 PHE 197 HB3 0.18 0.07 -0.21 -0.04 3.06 3.06 3i6zA1 PHE 197 HD2 0.49 0.05 -0.17 -0.04 7.28 7.61 3i6zA1 PHE 197 HE2 0.05 -0.00 -0.31 -0.04 7.38 7.08 3i6zA1 PHE 197 HZ -0.23 0.02 -0.17 -0.04 7.32 6.91 3i6zA1 GLY 198 H 0.06 0.45 0.27 -0.55 8.43 8.65 3i6zA1 GLY 198 HA2 -1.63 0.06 0.48 -0.51 4.01 2.41 3i6zA1 GLY 198 HA3 -0.60 0.17 0.21 -0.51 4.01 3.28 3i6zA1 GLU 199 H -0.57 0.29 0.17 -0.55 8.60 7.94 3i6zA1 GLU 199 HA 0.07 0.38 1.14 -0.75 4.29 5.13 3i6zA1 GLU 199 HB2 0.45 0.05 -0.07 -0.04 2.09 2.48 3i6zA1 GLU 199 HB3 0.25 -0.03 0.11 -0.04 1.99 2.28 3i6zA1 GLU 199 HG2 0.08 0.20 0.03 -0.04 2.34 2.61 3i6zA1 GLU 199 HG3 0.18 -0.10 -0.02 -0.04 2.34 2.35 3i6zA1 SER 200 H 0.07 0.83 0.19 -0.55 8.46 9.00 3i6zA1 SER 200 HA 0.28 0.45 0.45 -0.75 4.49 4.92 3i6zA1 SER 200 HB2 -0.20 0.01 0.01 -0.04 3.95 3.73 3i6zA1 SER 200 HB3 -0.09 -0.07 0.23 -0.04 3.93 3.96 3i6zA1 ALA 201 H -0.08 -0.05 0.37 -0.55 8.40 8.08 3i6zA1 ALA 201 HA 0.03 0.15 0.41 -0.75 4.34 4.18 3i6zA1 ALA 201 HB3 -0.83 0.02 0.15 -0.04 1.41 0.71 3i6zA1 GLY 202 H -0.19 0.31 -0.28 -0.55 8.43 7.73 3i6zA1 GLY 202 HA2 -0.29 0.15 0.28 -0.51 4.01 3.64 3i6zA1 GLY 202 HA3 -0.39 0.24 0.03 -0.51 4.01 3.38 3i6zA1 GLY 203 H -0.09 0.03 -1.06 -0.55 8.43 6.75 3i6zA1 GLY 203 HA2 -0.10 0.16 0.36 -0.51 4.01 3.92 3i6zA1 GLY 203 HA3 -0.04 -0.02 0.05 -0.51 4.01 3.50 3i6zA1 ALA 204 H -0.03 0.61 -0.28 -0.55 8.40 8.16 3i6zA1 ALA 204 HA -0.19 -0.11 -0.09 -0.75 4.34 3.19 3i6zA1 ALA 204 HB3 -0.09 0.03 -0.03 -0.04 1.41 1.28 3i6zA1 SER 205 H -0.08 0.50 -0.37 -0.55 8.46 7.96 3i6zA1 SER 205 HA -0.05 0.01 0.32 -0.75 4.49 4.01 3i6zA1 SER 205 HB2 -0.19 0.12 0.09 -0.04 3.95 3.93 3i6zA1 SER 205 HB3 -0.14 -0.00 -0.10 -0.04 3.93 3.65 3i6zA1 VAL 206 H -0.12 0.53 -0.25 -0.55 8.24 7.85 3i6zA1 VAL 206 HA -0.05 0.05 0.31 -0.75 4.13 3.69 3i6zA1 VAL 206 HB -0.11 0.05 0.06 -0.04 2.12 2.09 3i6zA1 VAL 206 HG13 -0.08 0.01 -0.28 -0.04 0.97 0.58 3i6zA1 VAL 206 HG23 -0.11 0.05 -0.15 -0.04 0.95 0.70 3i6zA1 GLY 207 H -0.17 0.44 -0.34 -0.55 8.43 7.82 3i6zA1 GLY 207 HA2 -0.11 0.06 0.37 -0.51 4.01 3.83 3i6zA1 GLY 207 HA3 -0.35 -0.03 0.28 -0.51 4.01 3.40 3i6zA1 MET 208 H -0.06 0.44 -0.32 -0.55 8.47 7.98 3i6zA1 MET 208 HA 0.27 -0.01 0.50 -0.75 4.52 4.53 3i6zA1 MET 208 HB2 -0.07 0.16 0.18 -0.04 2.15 2.37 3i6zA1 MET 208 HB3 0.26 -0.08 0.01 -0.04 2.03 2.19 3i6zA1 MET 208 HG2 0.31 -0.06 -0.00 -0.04 2.63 2.83 3i6zA1 MET 208 HG3 0.00 0.06 -0.00 -0.04 2.56 2.58 3i6zA1 MET 208 HE3 -0.27 0.04 -0.02 -0.04 2.10 1.81 3i6zA1 HIS 209 H -0.03 0.47 -0.21 -0.55 8.41 8.10 3i6zA1 HIS 209 HA 0.12 0.00 0.44 -0.75 4.63 4.44 3i6zA1 HIS 209 HB2 -0.15 0.12 0.04 -0.04 3.26 3.23 3i6zA1 HIS 209 HB3 0.11 0.04 -0.10 -0.04 3.20 3.20 3i6zA1 HIS 209 HD2 -0.14 -0.05 -0.27 -0.04 6.97 6.47 3i6zA1 HIS 209 HE1 0.18 0.08 -0.04 -0.04 7.75 7.93 3i6zA1 ILE 210 H 0.20 0.25 -0.38 -0.55 8.25 7.77 3i6zA1 ILE 210 HA 0.48 0.09 0.37 -0.75 4.18 4.37 3i6zA1 ILE 210 HB 0.20 0.10 0.12 -0.04 1.89 2.26 3i6zA1 ILE 210 HG12 0.45 0.04 -0.10 -0.04 1.49 1.84 3i6zA1 ILE 210 HG13 0.21 0.17 -0.05 -0.04 1.21 1.50 3i6zA1 ILE 210 HG23 0.33 -0.01 -0.14 -0.04 0.93 1.07 3i6zA1 ILE 210 HD13 0.07 -0.05 -0.14 -0.04 0.88 0.72 3i6zA1 LEU 211 H 0.21 0.24 -0.32 -0.55 8.37 7.95 3i6zA1 LEU 211 HA 0.26 0.09 0.56 -0.75 4.35 4.51 3i6zA1 LEU 211 HB2 0.31 0.03 0.19 -0.04 1.64 2.12 3i6zA1 LEU 211 HB3 0.27 -0.07 0.01 -0.04 1.64 1.82 3i6zA1 LEU 211 HG 0.20 0.17 0.04 -0.04 1.64 2.01 3i6zA1 LEU 211 HD13 0.13 -0.07 -0.07 -0.04 0.93 0.88 3i6zA1 LEU 211 HD23 0.23 -0.01 -0.08 -0.04 0.89 0.99 3i6zA1 SER 212 H 0.05 0.60 0.05 -0.55 8.46 8.61 3i6zA1 SER 212 HA -0.16 0.15 0.53 -0.75 4.49 4.26 3i6zA1 SER 212 HB2 -0.83 -0.02 0.14 -0.04 3.95 3.20 3i6zA1 SER 212 HB3 -0.55 -0.06 0.16 -0.04 3.93 3.44 3i6zA1 PRO 213 HA -0.05 0.09 0.41 -0.51 4.44 4.38 3i6zA1 PRO 213 HB2 -0.09 -0.02 0.08 -0.04 2.28 2.21 3i6zA1 PRO 213 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 3i6zA1 PRO 213 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 3i6zA1 PRO 213 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 3i6zA1 PRO 213 HD2 -0.14 0.15 0.27 -0.04 3.68 3.91 3i6zA1 PRO 213 HD3 -0.04 0.31 0.35 -0.04 3.65 4.24 3i6zA1 GLY 214 H -0.23 0.14 -0.25 -0.55 8.43 7.55 3i6zA1 GLY 214 HA2 -0.09 0.08 0.38 -0.51 4.01 3.87 3i6zA1 GLY 214 HA3 -0.16 -0.02 0.26 -0.51 4.01 3.58 3i6zA1 SER 215 H -0.10 0.58 -0.35 -0.55 8.46 8.05 3i6zA1 SER 215 HA 0.02 0.16 0.97 -0.75 4.49 4.88 3i6zA1 SER 215 HB2 0.15 0.26 0.13 -0.04 3.95 4.45 3i6zA1 SER 215 HB3 0.29 -0.05 0.00 -0.04 3.93 4.13 3i6zA1 ARG 216 H -0.00 0.28 0.04 -0.55 8.46 8.23 3i6zA1 ARG 216 HA -0.10 0.10 0.28 -0.75 4.34 3.87 3i6zA1 ARG 216 HB2 -0.07 -0.02 0.09 -0.04 1.90 1.86 3i6zA1 ARG 216 HB3 -0.11 -0.03 -0.01 -0.04 1.80 1.61 3i6zA1 ARG 216 HG2 0.07 0.10 0.01 -0.04 1.67 1.81 3i6zA1 ARG 216 HG3 0.02 0.18 -0.19 -0.04 1.67 1.64 3i6zA1 ARG 216 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.05 3i6zA1 ARG 216 HD3 0.01 -0.07 -0.13 -0.04 3.22 2.99 3i6zA1 ASP 217 H -0.10 0.10 -0.27 -0.55 8.40 7.58 3i6zA1 ASP 217 HA -0.17 0.15 0.44 -0.75 4.63 4.30 3i6zA1 ASP 217 HB2 -0.12 0.00 -0.04 -0.04 2.71 2.51 3i6zA1 ASP 217 HB3 -0.12 -0.01 0.10 -0.04 2.70 2.63 3i6zA1 LEU 218 H -0.05 0.50 -0.38 -0.55 8.37 7.89 3i6zA1 LEU 218 HA -0.11 0.10 0.54 -0.75 4.35 4.13 3i6zA1 LEU 218 HB2 0.15 0.10 0.03 -0.04 1.64 1.88 3i6zA1 LEU 218 HB3 0.06 -0.06 0.02 -0.04 1.64 1.61 3i6zA1 LEU 218 HG -0.05 -0.03 -0.07 -0.04 1.64 1.45 3i6zA1 LEU 218 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 3i6zA1 LEU 218 HD23 -0.19 -0.00 -0.11 -0.04 0.89 0.55 3i6zA1 PHE 219 H -0.33 0.44 -0.22 -0.55 8.34 7.68 3i6zA1 PHE 219 HA 0.04 0.09 0.67 -0.75 4.62 4.67 3i6zA1 PHE 219 HB2 0.04 0.03 0.07 -0.04 3.15 3.25 3i6zA1 PHE 219 HB3 0.02 -0.00 -0.22 -0.04 3.06 2.81 3i6zA1 PHE 219 HD2 0.02 0.01 -0.30 -0.04 7.28 6.97 3i6zA1 PHE 219 HE2 0.07 -0.02 -0.37 -0.04 7.38 7.02 3i6zA1 PHE 219 HZ 0.11 -0.06 -0.41 -0.04 7.32 6.91 3i6zA1 ARG 220 H 0.20 0.54 0.35 -0.55 8.46 9.00 3i6zA1 ARG 220 HA -0.06 0.18 0.87 -0.75 4.34 4.58 3i6zA1 ARG 220 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 3i6zA1 ARG 220 HB3 0.04 0.01 0.12 -0.04 1.80 1.93 3i6zA1 ARG 220 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 3i6zA1 ARG 220 HG3 -0.03 -0.05 -0.26 -0.04 1.67 1.29 3i6zA1 ARG 220 HD2 -0.03 -0.03 0.14 -0.04 3.22 3.26 3i6zA1 ARG 220 HD3 -0.02 0.09 0.12 -0.04 3.22 3.37 3i6zA1 ARG 221 H 0.22 0.36 0.34 -0.55 8.46 8.82 3i6zA1 ARG 221 HA 0.18 0.19 0.85 -0.75 4.34 4.81 3i6zA1 ARG 221 HB2 -0.08 0.01 -0.05 -0.04 1.90 1.74 3i6zA1 ARG 221 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 3i6zA1 ARG 221 HG2 -0.03 -0.11 0.15 -0.04 1.67 1.64 3i6zA1 ARG 221 HG3 -0.08 0.03 -0.34 -0.04 1.67 1.24 3i6zA1 ARG 221 HD2 -1.07 -0.05 -0.09 -0.04 3.22 1.96 3i6zA1 ARG 221 HD3 -0.35 -0.06 -0.00 -0.04 3.22 2.77 3i6zA1 ALA 222 H 0.29 0.46 0.30 -0.55 8.40 8.90 3i6zA1 ALA 222 HA 0.14 0.29 1.10 -0.75 4.34 5.12 3i6zA1 ALA 222 HB3 0.11 -0.00 -0.13 -0.04 1.41 1.34 3i6zA1 ILE 223 H 0.11 0.69 0.42 -0.55 8.25 8.92 3i6zA1 ILE 223 HA -0.14 0.39 1.13 -0.75 4.18 4.81 3i6zA1 ILE 223 HB 0.20 -0.06 0.15 -0.04 1.89 2.13 3i6zA1 ILE 223 HG12 -0.50 0.02 -0.06 -0.04 1.49 0.91 3i6zA1 ILE 223 HG13 0.10 0.00 -0.41 -0.04 1.21 0.86 3i6zA1 ILE 223 HG23 -0.25 -0.03 -0.16 -0.04 0.93 0.45 3i6zA1 ILE 223 HD13 -0.42 0.01 -0.12 -0.04 0.88 0.31 3i6zA1 LEU 224 H -0.03 0.52 0.40 -0.55 8.37 8.71 3i6zA1 LEU 224 HA 0.03 0.16 1.09 -0.75 4.35 4.88 3i6zA1 LEU 224 HB2 -0.06 -0.07 0.20 -0.04 1.64 1.67 3i6zA1 LEU 224 HB3 -0.08 0.13 0.09 -0.04 1.64 1.73 3i6zA1 LEU 224 HG -0.11 0.05 -0.12 -0.04 1.64 1.43 3i6zA1 LEU 224 HD13 -0.05 -0.02 -0.28 -0.04 0.93 0.54 3i6zA1 LEU 224 HD23 -0.39 0.01 -0.02 -0.04 0.89 0.44 3i6zA1 GLN 225 H 0.14 0.64 0.36 -0.55 8.47 9.06 3i6zA1 GLN 225 HA 0.30 0.20 1.12 -0.75 4.36 5.21 3i6zA1 GLN 225 HB2 0.34 -0.06 0.12 -0.04 2.15 2.51 3i6zA1 GLN 225 HB3 0.40 -0.10 -0.01 -0.04 2.02 2.26 3i6zA1 GLN 225 HG2 0.77 0.02 -0.17 -0.04 2.40 2.98 3i6zA1 GLN 225 HG3 0.50 0.04 -0.34 -0.04 2.39 2.54 3i6zA1 GLN 225 HE21 0.55 0.04 -0.17 -0.04 6.97 7.35 3i6zA1 GLN 225 HE22 0.45 -0.14 -0.15 -0.04 7.69 7.81 3i6zA1 SER 226 H 0.13 0.85 0.42 -0.55 8.46 9.31 3i6zA1 SER 226 HA 0.15 0.08 0.46 -0.75 4.49 4.43 3i6zA1 SER 226 HB2 0.08 0.01 0.03 -0.04 3.95 4.03 3i6zA1 SER 226 HB3 0.34 0.00 0.31 -0.04 3.93 4.54 3i6zA1 GLY 227 H 0.06 0.32 -0.20 -0.55 8.43 8.06 3i6zA1 GLY 227 HA2 0.20 0.11 0.61 -0.51 4.01 4.42 3i6zA1 GLY 227 HA3 0.11 0.03 0.20 -0.51 4.01 3.85 3i6zA1 SER 228 H -0.14 0.30 0.11 -0.55 8.46 8.17 3i6zA1 SER 228 HA -0.44 0.26 0.65 -0.75 4.49 4.21 3i6zA1 SER 228 HB2 -0.13 -0.03 -0.41 -0.04 3.95 3.34 3i6zA1 SER 228 HB3 -0.19 -0.04 -0.23 -0.04 3.93 3.43 3i6zA1 PRO 229 HA -0.26 0.09 0.40 -0.51 4.44 4.16 3i6zA1 PRO 229 HB2 -0.14 0.04 -0.12 -0.04 2.28 2.03 3i6zA1 PRO 229 HB3 -0.15 0.08 -0.15 -0.04 2.02 1.75 3i6zA1 PRO 229 HG2 -0.22 -0.00 -0.00 -0.04 2.03 1.76 3i6zA1 PRO 229 HG3 -0.32 0.19 -0.04 -0.04 2.03 1.82 3i6zA1 PRO 229 HD2 -1.16 0.09 0.16 -0.04 3.68 2.73 3i6zA1 PRO 229 HD3 -0.69 0.15 0.17 -0.04 3.65 3.24 3i6zA1 ASN 230 H -0.21 0.08 -0.35 -0.55 8.53 7.49 3i6zA1 ASN 230 HA -0.22 0.14 0.48 -0.75 4.76 4.40 3i6zA1 ASN 230 HB2 -0.06 0.02 0.05 -0.04 2.88 2.85 3i6zA1 ASN 230 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.67 3i6zA1 ASN 230 HD21 0.14 0.40 0.06 -0.04 7.03 7.59 3i6zA1 ASN 230 HD22 0.09 -0.00 -0.06 -0.04 7.74 7.73 3i6zA1 CYS 231 H -0.45 0.36 -0.40 -0.55 8.50 7.45 3i6zA1 CYS 231 HA -0.42 0.12 0.41 -0.75 4.58 3.94 3i6zA1 CYS 231 HB2 -1.45 -0.05 0.14 -0.04 2.97 1.57 3i6zA1 CYS 231 HB3 -1.53 0.01 0.15 -0.04 2.97 1.56 3i6zA1 PRO 232 HA -0.27 0.10 0.43 -0.51 4.44 4.19 3i6zA1 PRO 232 HB2 -0.19 0.04 0.06 -0.04 2.28 2.15 3i6zA1 PRO 232 HB3 -0.26 0.02 0.15 -0.04 2.02 1.89 3i6zA1 PRO 232 HG2 -0.27 -0.00 0.10 -0.04 2.03 1.82 3i6zA1 PRO 232 HG3 -0.95 0.14 0.03 -0.04 2.03 1.21 3i6zA1 PRO 232 HD2 -0.44 0.13 0.34 -0.04 3.68 3.66 3i6zA1 PRO 232 HD3 -0.40 0.19 0.28 -0.04 3.65 3.67 3i6zA1 TRP 233 H -0.71 0.02 -0.32 -0.55 7.97 6.41 3i6zA1 TRP 233 HA -0.09 0.22 0.83 -0.75 4.62 4.83 3i6zA1 TRP 233 HB2 0.06 -0.13 0.05 -0.04 3.23 3.17 3i6zA1 TRP 233 HB3 -0.12 0.33 0.16 -0.04 3.23 3.56 3i6zA1 TRP 233 HD1 -0.59 0.05 0.12 -0.04 7.22 6.76 3i6zA1 TRP 233 HE1 -0.41 0.39 0.15 -0.04 10.20 10.28 3i6zA1 TRP 233 HE3 0.51 0.09 -0.40 -0.04 7.59 7.74 3i6zA1 TRP 233 HZ2 0.06 0.01 0.06 -0.04 7.44 7.53 3i6zA1 TRP 233 HZ3 0.04 -0.07 -0.08 -0.04 7.13 6.98 3i6zA1 TRP 233 HH2 -0.02 -0.16 -0.39 -0.04 7.19 6.57 3i6zA1 ALA 234 H -0.80 0.39 -0.23 -0.55 8.40 7.21 3i6zA1 ALA 234 HA 0.02 0.06 0.54 -0.75 4.34 4.21 3i6zA1 ALA 234 HB3 -0.78 0.01 0.05 -0.04 1.41 0.65 3i6zA1 SER 235 H -0.24 0.29 -0.23 -0.55 8.46 7.74 3i6zA1 SER 235 HA -0.26 0.29 0.46 -0.75 4.49 4.22 3i6zA1 SER 235 HB2 -0.29 -0.07 -0.04 -0.04 3.95 3.50 3i6zA1 SER 235 HB3 -0.38 0.06 -0.22 -0.04 3.93 3.35 3i6zA1 VAL 236 H -0.14 0.52 0.33 -0.55 8.24 8.40 3i6zA1 VAL 236 HA -0.10 0.19 0.81 -0.75 4.13 4.27 3i6zA1 VAL 236 HB -0.06 -0.17 0.14 -0.04 2.12 1.98 3i6zA1 VAL 236 HG13 -0.07 0.04 -0.17 -0.04 0.97 0.72 3i6zA1 VAL 236 HG23 -0.05 0.05 -0.09 -0.04 0.95 0.81 3i6zA1 SER 237 H -0.06 0.13 0.20 -0.55 8.46 8.18 3i6zA1 SER 237 HA -0.07 0.17 0.69 -0.75 4.49 4.53 3i6zA1 SER 237 HB2 -0.05 -0.01 0.22 -0.04 3.95 4.08 3i6zA1 SER 237 HB3 -0.05 0.14 0.17 -0.04 3.93 4.15 3i6zA1 VAL 238 H -0.07 0.27 0.21 -0.55 8.24 8.10 3i6zA1 VAL 238 HA -0.03 0.14 0.43 -0.75 4.13 3.92 3i6zA1 VAL 238 HB -0.01 -0.00 0.09 -0.04 2.12 2.16 3i6zA1 VAL 238 HG13 -0.37 0.08 0.02 -0.04 0.97 0.66 3i6zA1 VAL 238 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 3i6zA1 ALA 239 H -0.03 0.06 -0.10 -0.55 8.40 7.79 3i6zA1 ALA 239 HA 0.00 0.14 0.52 -0.75 4.34 4.25 3i6zA1 ALA 239 HB3 -0.01 0.03 0.09 -0.04 1.41 1.47 3i6zA1 GLU 240 H -0.03 0.01 -0.17 -0.55 8.60 7.86 3i6zA1 GLU 240 HA -0.04 0.11 0.48 -0.75 4.29 4.08 3i6zA1 GLU 240 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 3i6zA1 GLU 240 HB3 -0.05 -0.08 0.17 -0.04 1.99 1.99 3i6zA1 GLU 240 HG2 -0.06 0.04 0.05 -0.04 2.34 2.32 3i6zA1 GLU 240 HG3 -0.07 0.07 -0.13 -0.04 2.34 2.17 3i6zA1 GLY 241 H -0.02 0.50 -0.17 -0.55 8.43 8.19 3i6zA1 GLY 241 HA2 0.00 0.07 0.45 -0.51 4.01 4.02 3i6zA1 GLY 241 HA3 0.02 0.07 0.34 -0.51 4.01 3.92 3i6zA1 ARG 242 H 0.01 0.41 -0.21 -0.55 8.46 8.12 3i6zA1 ARG 242 HA 0.01 0.11 0.57 -0.75 4.34 4.27 3i6zA1 ARG 242 HB2 0.03 -0.01 0.23 -0.04 1.90 2.10 3i6zA1 ARG 242 HB3 0.01 0.09 0.28 -0.04 1.80 2.14 3i6zA1 ARG 242 HG2 0.00 0.00 -0.14 -0.04 1.67 1.49 3i6zA1 ARG 242 HG3 0.00 -0.07 0.05 -0.04 1.67 1.61 3i6zA1 ARG 242 HD2 0.02 -0.01 0.04 -0.04 3.22 3.22 3i6zA1 ARG 242 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3i6zA1 ARG 243 H -0.01 0.56 -0.03 -0.55 8.46 8.43 3i6zA1 ARG 243 HA -0.01 -0.03 0.38 -0.75 4.34 3.92 3i6zA1 ARG 243 HB2 -0.03 0.01 0.16 -0.04 1.90 2.00 3i6zA1 ARG 243 HB3 -0.05 0.11 0.17 -0.04 1.80 1.99 3i6zA1 ARG 243 HG2 -0.04 0.01 -0.10 -0.04 1.67 1.49 3i6zA1 ARG 243 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 3i6zA1 ARG 243 HD2 -0.07 -0.00 -0.01 -0.04 3.22 3.10 3i6zA1 ARG 243 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 3i6zA1 ARG 244 H -0.03 0.55 -0.21 -0.55 8.46 8.23 3i6zA1 ARG 244 HA -0.05 0.10 0.51 -0.75 4.34 4.14 3i6zA1 ARG 244 HB2 -0.06 0.08 0.14 -0.04 1.90 2.02 3i6zA1 ARG 244 HB3 -0.24 -0.09 -0.01 -0.04 1.80 1.41 3i6zA1 ARG 244 HG2 -0.15 0.18 0.01 -0.04 1.67 1.67 3i6zA1 ARG 244 HG3 -0.10 0.07 0.08 -0.04 1.67 1.67 3i6zA1 ARG 244 HD2 -0.19 -0.00 0.02 -0.04 3.22 3.01 3i6zA1 ARG 244 HD3 -0.33 -0.03 -0.00 -0.04 3.22 2.81 3i6zA1 ALA 245 H 0.06 0.57 -0.09 -0.55 8.40 8.38 3i6zA1 ALA 245 HA 0.12 -0.02 0.44 -0.75 4.34 4.13 3i6zA1 ALA 245 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 3i6zA1 VAL 246 H 0.00 0.71 -0.07 -0.55 8.24 8.33 3i6zA1 VAL 246 HA -0.01 -0.02 0.40 -0.75 4.13 3.75 3i6zA1 VAL 246 HB -0.01 0.14 0.14 -0.04 2.12 2.35 3i6zA1 VAL 246 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3i6zA1 VAL 246 HG23 -0.01 0.02 -0.00 -0.04 0.95 0.92 3i6zA1 GLU 247 H 0.01 0.61 -0.17 -0.55 8.60 8.50 3i6zA1 GLU 247 HA 0.00 -0.03 0.40 -0.75 4.29 3.92 3i6zA1 GLU 247 HB2 -0.02 0.09 0.15 -0.04 2.09 2.27 3i6zA1 GLU 247 HB3 -0.01 0.09 0.13 -0.04 1.99 2.17 3i6zA1 GLU 247 HG2 -0.02 0.11 0.01 -0.04 2.34 2.39 3i6zA1 GLU 247 HG3 0.00 -0.03 -0.14 -0.04 2.34 2.14 3i6zA1 LEU 248 H 0.06 0.51 -0.30 -0.55 8.37 8.10 3i6zA1 LEU 248 HA 0.07 0.04 0.37 -0.75 4.35 4.08 3i6zA1 LEU 248 HB2 0.25 0.08 0.12 -0.04 1.64 2.05 3i6zA1 LEU 248 HB3 0.02 0.11 0.13 -0.04 1.64 1.86 3i6zA1 LEU 248 HG 0.01 -0.02 -0.14 -0.04 1.64 1.45 3i6zA1 LEU 248 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 3i6zA1 LEU 248 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.58 3i6zA1 GLY 249 H 0.00 0.52 -0.18 -0.55 8.43 8.23 3i6zA1 GLY 249 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 3i6zA1 GLY 249 HA3 -0.00 0.04 0.25 -0.51 4.01 3.79 3i6zA1 ARG 250 H 0.01 0.60 -0.21 -0.55 8.46 8.31 3i6zA1 ARG 250 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 3i6zA1 ARG 250 HB2 0.01 0.02 0.08 -0.04 1.90 1.97 3i6zA1 ARG 250 HB3 0.01 0.16 0.09 -0.04 1.80 2.03 3i6zA1 ARG 250 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 3i6zA1 ARG 250 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 3i6zA1 ARG 250 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3i6zA1 ARG 250 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 3i6zA1 ASN 251 H 0.02 0.48 -0.38 -0.55 8.53 8.11 3i6zA1 ASN 251 HA 0.03 0.01 0.51 -0.75 4.76 4.56 3i6zA1 ASN 251 HB2 0.04 0.18 0.18 -0.04 2.88 3.24 3i6zA1 ASN 251 HB3 0.04 -0.09 0.01 -0.04 2.79 2.72 3i6zA1 ASN 251 HD21 0.03 -0.02 -0.09 -0.04 7.03 6.91 3i6zA1 ASN 251 HD22 0.03 0.50 0.02 -0.04 7.74 8.25 3i6zA1 LEU 252 H 0.02 0.38 -0.36 -0.55 8.37 7.87 3i6zA1 LEU 252 HA 0.03 0.15 0.81 -0.75 4.35 4.59 3i6zA1 LEU 252 HB2 0.02 0.02 0.01 -0.04 1.64 1.65 3i6zA1 LEU 252 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 3i6zA1 LEU 252 HG 0.03 0.03 -0.23 -0.04 1.64 1.43 3i6zA1 LEU 252 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.74 3i6zA1 LEU 252 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 3i6zA1 ASN 253 H 0.02 0.29 -0.42 -0.55 8.53 7.87 3i6zA1 ASN 253 HA 0.02 0.03 0.29 -0.75 4.76 4.35 3i6zA1 ASN 253 HB2 0.02 0.14 -0.01 -0.04 2.88 2.99 3i6zA1 ASN 253 HB3 0.02 -0.09 0.14 -0.04 2.79 2.82 3i6zA1 ASN 253 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 3i6zA1 ASN 253 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 3i6zA1 CYS 254 H 0.02 0.48 -0.14 -0.55 8.50 8.31 3i6zA1 CYS 254 HA 0.03 0.12 0.55 -0.75 4.58 4.53 3i6zA1 CYS 254 HB2 0.01 -0.03 -0.10 -0.04 2.97 2.81 3i6zA1 CYS 254 HB3 0.02 0.03 -0.06 -0.04 2.97 2.92 3i6zA1 ASN 255 H 0.03 0.16 0.10 -0.55 8.53 8.27 3i6zA1 ASN 255 HA 0.01 0.09 0.54 -0.75 4.76 4.65 3i6zA1 ASN 255 HB2 0.02 0.09 0.10 -0.04 2.88 3.05 3i6zA1 ASN 255 HB3 0.03 0.00 0.10 -0.04 2.79 2.87 3i6zA1 ASN 255 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 3i6zA1 ASN 255 HD22 0.01 0.08 0.02 -0.04 7.74 7.80 3i6zA1 LEU 256 H 0.01 0.19 0.09 -0.55 8.37 8.11 3i6zA1 LEU 256 HA 0.00 0.22 0.77 -0.75 4.35 4.60 3i6zA1 LEU 256 HB2 0.00 -0.00 -0.00 -0.04 1.64 1.60 3i6zA1 LEU 256 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 3i6zA1 LEU 256 HG 0.01 0.17 -0.15 -0.04 1.64 1.62 3i6zA1 LEU 256 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 3i6zA1 LEU 256 HD23 0.00 -0.00 -0.39 -0.04 0.89 0.46 3i6zA1 ASN 257 H 0.01 0.06 -0.21 -0.55 8.53 7.83 3i6zA1 ASN 257 HA 0.00 0.12 0.36 -0.75 4.76 4.49 3i6zA1 ASN 257 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 3i6zA1 ASN 257 HB3 -0.00 0.03 -0.01 -0.04 2.79 2.77 3i6zA1 ASN 257 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 3i6zA1 ASN 257 HD22 -0.00 -0.00 -0.00 -0.04 7.74 7.70 3i6zA1 SER 258 H 0.00 0.17 -0.20 -0.55 8.46 7.88 3i6zA1 SER 258 HA -0.00 0.27 0.61 -0.75 4.49 4.61 3i6zA1 SER 258 HB2 -0.00 -0.03 0.12 -0.04 3.95 3.99 3i6zA1 SER 258 HB3 -0.00 0.18 -0.17 -0.04 3.93 3.89 3i6zA1 ASP 259 H -0.00 0.25 0.12 -0.55 8.40 8.21 3i6zA1 ASP 259 HA -0.01 0.14 0.38 -0.75 4.63 4.39 3i6zA1 ASP 259 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.74 3i6zA1 ASP 259 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.66 3i6zA1 GLU 260 H 0.00 0.09 -0.15 -0.55 8.60 8.00 3i6zA1 GLU 260 HA 0.03 0.10 0.30 -0.75 4.29 3.97 3i6zA1 GLU 260 HB2 0.00 -0.05 0.01 -0.04 2.09 2.01 3i6zA1 GLU 260 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 3i6zA1 GLU 260 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 3i6zA1 GLU 260 HG3 0.01 0.06 0.02 -0.04 2.34 2.38 3i6zA1 GLU 261 H 0.01 -0.01 -0.35 -0.55 8.60 7.70 3i6zA1 GLU 261 HA 0.03 0.07 0.40 -0.75 4.29 4.03 3i6zA1 GLU 261 HB2 0.01 -0.11 0.03 -0.04 2.09 1.98 3i6zA1 GLU 261 HB3 0.02 0.06 -0.04 -0.04 1.99 1.98 3i6zA1 GLU 261 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.20 3i6zA1 GLU 261 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 3i6zA1 LEU 262 H 0.01 0.50 -0.14 -0.55 8.37 8.20 3i6zA1 LEU 262 HA 0.02 0.10 0.41 -0.75 4.35 4.12 3i6zA1 LEU 262 HB2 -0.01 0.01 0.07 -0.04 1.64 1.68 3i6zA1 LEU 262 HB3 -0.02 -0.00 0.16 -0.04 1.64 1.74 3i6zA1 LEU 262 HG -0.07 -0.00 -0.26 -0.04 1.64 1.27 3i6zA1 LEU 262 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 3i6zA1 LEU 262 HD23 -0.03 0.00 -0.19 -0.04 0.89 0.63 3i6zA1 ILE 263 H 0.01 0.75 0.00 -0.55 8.25 8.47 3i6zA1 ILE 263 HA -0.01 0.03 0.30 -0.75 4.18 3.75 3i6zA1 ILE 263 HB 0.05 0.00 0.04 -0.04 1.89 1.94 3i6zA1 ILE 263 HG12 -0.12 0.04 -0.10 -0.04 1.49 1.27 3i6zA1 ILE 263 HG13 -0.05 -0.00 0.02 -0.04 1.21 1.13 3i6zA1 ILE 263 HG23 0.14 0.01 -0.23 -0.04 0.93 0.81 3i6zA1 ILE 263 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.63 3i6zA1 HIS 264 H 0.15 0.49 -0.19 -0.55 8.41 8.32 3i6zA1 HIS 264 HA 0.05 0.05 0.39 -0.75 4.63 4.36 3i6zA1 HIS 264 HB2 0.02 -0.02 0.10 -0.04 3.26 3.33 3i6zA1 HIS 264 HB3 0.02 0.08 0.15 -0.04 3.20 3.40 3i6zA1 HIS 264 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 3i6zA1 HIS 264 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.65 3i6zA1 CYS 265 H 0.13 0.47 -0.19 -0.55 8.50 8.36 3i6zA1 CYS 265 HA 0.03 -0.00 0.44 -0.75 4.58 4.30 3i6zA1 CYS 265 HB2 0.09 -0.07 0.18 -0.04 2.97 3.13 3i6zA1 CYS 265 HB3 0.05 0.19 0.22 -0.04 2.97 3.39 3i6zA1 LEU 266 H 0.04 0.60 -0.05 -0.55 8.37 8.41 3i6zA1 LEU 266 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 3i6zA1 LEU 266 HB2 0.11 0.09 0.07 -0.04 1.64 1.87 3i6zA1 LEU 266 HB3 0.20 -0.07 -0.02 -0.04 1.64 1.71 3i6zA1 LEU 266 HG -0.03 0.17 -0.00 -0.04 1.64 1.74 3i6zA1 LEU 266 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 3i6zA1 LEU 266 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 3i6zA1 ARG 267 H 0.04 0.44 -0.44 -0.55 8.46 7.95 3i6zA1 ARG 267 HA -0.03 0.05 0.46 -0.75 4.34 4.06 3i6zA1 ARG 267 HB2 -0.07 0.08 0.12 -0.04 1.90 1.99 3i6zA1 ARG 267 HB3 -0.07 -0.10 -0.01 -0.04 1.80 1.58 3i6zA1 ARG 267 HG2 -0.09 -0.03 -0.02 -0.04 1.67 1.49 3i6zA1 ARG 267 HG3 0.20 0.08 -0.04 -0.04 1.67 1.87 3i6zA1 ARG 267 HD2 0.06 -0.12 -0.09 -0.04 3.22 3.03 3i6zA1 ARG 267 HD3 -0.00 -0.08 -0.01 -0.04 3.22 3.09 3i6zA1 GLU 268 H -0.09 0.40 -0.27 -0.55 8.60 8.09 3i6zA1 GLU 268 HA -0.07 0.04 0.61 -0.75 4.29 4.11 3i6zA1 GLU 268 HB2 -0.06 0.11 0.09 -0.04 2.09 2.19 3i6zA1 GLU 268 HB3 -0.04 -0.11 0.08 -0.04 1.99 1.88 3i6zA1 GLU 268 HG2 -0.43 0.32 0.07 -0.04 2.34 2.27 3i6zA1 GLU 268 HG3 -0.13 -0.11 0.01 -0.04 2.34 2.07 3i6zA1 LYS 269 H -0.00 0.28 -0.32 -0.55 8.42 7.82 3i6zA1 LYS 269 HA 0.02 -0.02 0.53 -0.75 4.32 4.10 3i6zA1 LYS 269 HB2 0.03 0.17 0.07 -0.04 1.87 2.09 3i6zA1 LYS 269 HB3 0.04 -0.10 0.02 -0.04 1.79 1.71 3i6zA1 LYS 269 HG2 0.02 0.22 0.02 -0.04 1.46 1.68 3i6zA1 LYS 269 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.37 3i6zA1 LYS 269 HD2 0.03 -0.10 0.02 -0.04 1.69 1.60 3i6zA1 LYS 269 HD3 0.01 -0.03 -0.16 -0.04 1.68 1.47 3i6zA1 LYS 269 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 3i6zA1 LYS 269 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3i6zA1 LYS 270 H 0.03 0.05 0.17 -0.55 8.42 8.13 3i6zA1 LYS 270 HA 0.03 0.19 0.57 -0.75 4.32 4.35 3i6zA1 LYS 270 HB2 0.04 -0.07 0.12 -0.04 1.87 1.92 3i6zA1 LYS 270 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 3i6zA1 LYS 270 HG2 0.01 0.05 0.08 -0.04 1.46 1.56 3i6zA1 LYS 270 HG3 0.02 0.08 0.09 -0.04 1.46 1.61 3i6zA1 LYS 270 HD2 0.02 -0.05 0.04 -0.04 1.69 1.66 3i6zA1 LYS 270 HD3 0.01 0.03 0.04 -0.04 1.68 1.72 3i6zA1 LYS 270 HE2 0.02 0.06 0.05 -0.04 2.99 3.07 3i6zA1 LYS 270 HE3 0.03 -0.07 0.04 -0.04 2.99 2.95 3i6zA1 PRO 271 HA 0.46 0.14 0.41 -0.51 4.44 4.93 3i6zA1 PRO 271 HB2 0.03 -0.03 0.11 -0.04 2.28 2.34 3i6zA1 PRO 271 HB3 -0.09 0.02 0.07 -0.04 2.02 1.98 3i6zA1 PRO 271 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 3i6zA1 PRO 271 HG3 0.02 0.12 0.13 -0.04 2.03 2.26 3i6zA1 PRO 271 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 3i6zA1 PRO 271 HD3 0.03 0.24 0.27 -0.04 3.65 4.15 3i6zA1 GLN 272 H 0.08 0.16 -0.12 -0.55 8.47 8.05 3i6zA1 GLN 272 HA 0.13 0.03 0.32 -0.75 4.36 4.08 3i6zA1 GLN 272 HB2 0.06 0.01 0.09 -0.04 2.15 2.26 3i6zA1 GLN 272 HB3 0.06 0.04 -0.01 -0.04 2.02 2.07 3i6zA1 GLN 272 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 3i6zA1 GLN 272 HG3 0.08 0.02 -0.01 -0.04 2.39 2.43 3i6zA1 GLN 272 HE21 0.11 0.01 -0.04 -0.04 6.97 7.01 3i6zA1 GLN 272 HE22 0.11 0.02 0.01 -0.04 7.69 7.79 3i6zA1 GLU 273 H 0.09 0.32 -0.52 -0.55 8.60 7.95 3i6zA1 GLU 273 HA 0.07 0.07 0.46 -0.75 4.29 4.14 3i6zA1 GLU 273 HB2 0.06 0.18 0.06 -0.04 2.09 2.34 3i6zA1 GLU 273 HB3 0.05 0.06 0.01 -0.04 1.99 2.07 3i6zA1 GLU 273 HG2 0.05 0.02 0.01 -0.04 2.34 2.38 3i6zA1 GLU 273 HG3 0.05 -0.12 0.03 -0.04 2.34 2.25 3i6zA1 LEU 274 H 0.09 0.41 -0.10 -0.55 8.37 8.22 3i6zA1 LEU 274 HA 0.02 0.13 0.48 -0.75 4.35 4.23 3i6zA1 LEU 274 HB2 -0.03 0.14 0.18 -0.04 1.64 1.89 3i6zA1 LEU 274 HB3 -0.18 -0.12 -0.02 -0.04 1.64 1.28 3i6zA1 LEU 274 HG -0.12 -0.04 -0.01 -0.04 1.64 1.43 3i6zA1 LEU 274 HD13 0.02 0.05 -0.08 -0.04 0.93 0.88 3i6zA1 LEU 274 HD23 -0.27 0.01 -0.05 -0.04 0.89 0.54 3i6zA1 ILE 275 H 0.16 0.39 -0.06 -0.55 8.25 8.19 3i6zA1 ILE 275 HA 0.16 -0.03 0.40 -0.75 4.18 3.96 3i6zA1 ILE 275 HB 0.19 0.06 0.06 -0.04 1.89 2.16 3i6zA1 ILE 275 HG12 0.32 -0.05 -0.09 -0.04 1.49 1.63 3i6zA1 ILE 275 HG13 0.35 0.12 -0.03 -0.04 1.21 1.61 3i6zA1 ILE 275 HG23 0.31 0.01 -0.15 -0.04 0.93 1.05 3i6zA1 ILE 275 HD13 0.21 -0.00 -0.32 -0.04 0.88 0.72 3i6zA1 ASP 276 H 0.14 0.55 -0.25 -0.55 8.40 8.29 3i6zA1 ASP 276 HA 0.20 -0.02 0.38 -0.75 4.63 4.43 3i6zA1 ASP 276 HB2 0.10 0.13 0.13 -0.04 2.71 3.03 3i6zA1 ASP 276 HB3 0.10 -0.02 0.02 -0.04 2.70 2.77 3i6zA1 VAL 277 H 0.11 0.33 -0.43 -0.55 8.24 7.70 3i6zA1 VAL 277 HA 0.12 0.19 0.98 -0.75 4.13 4.67 3i6zA1 VAL 277 HB 0.07 -0.04 0.13 -0.04 2.12 2.24 3i6zA1 VAL 277 HG13 0.07 0.02 -0.11 -0.04 0.97 0.90 3i6zA1 VAL 277 HG23 0.07 0.06 -0.05 -0.04 0.95 0.98 3i6zA1 GLU 278 H 0.11 0.33 -0.08 -0.55 8.60 8.41 3i6zA1 GLU 278 HA 0.14 0.04 0.37 -0.75 4.29 4.09 3i6zA1 GLU 278 HB2 0.05 0.05 0.15 -0.04 2.09 2.30 3i6zA1 GLU 278 HB3 -0.14 0.09 0.20 -0.04 1.99 2.10 3i6zA1 GLU 278 HG2 -0.56 -0.00 -0.22 -0.04 2.34 1.52 3i6zA1 GLU 278 HG3 0.20 -0.06 0.05 -0.04 2.34 2.50 3i6zA1 TRP 279 H 0.18 0.18 -0.22 -0.55 7.97 7.57 3i6zA1 TRP 279 HA -0.09 0.04 0.46 -0.75 4.62 4.27 3i6zA1 TRP 279 HB2 -0.08 0.06 0.03 -0.04 3.23 3.20 3i6zA1 TRP 279 HB3 -0.11 0.04 0.12 -0.04 3.23 3.24 3i6zA1 TRP 279 HD1 -0.21 0.10 0.03 -0.04 7.22 7.09 3i6zA1 TRP 279 HE1 -1.65 -0.04 -0.00 -0.04 10.20 8.47 3i6zA1 TRP 279 HE3 -0.14 0.06 0.08 -0.04 7.59 7.55 3i6zA1 TRP 279 HZ2 -1.33 -0.03 -0.03 -0.04 7.44 6.01 3i6zA1 TRP 279 HZ3 -0.04 0.26 0.13 -0.04 7.13 7.44 3i6zA1 TRP 279 HH2 -0.44 -0.04 -0.02 -0.04 7.19 6.64 3i6zA1 ASN 280 H 0.12 0.53 -0.39 -0.55 8.53 8.24 3i6zA1 ASN 280 HA 0.08 0.07 0.42 -0.75 4.76 4.58 3i6zA1 ASN 280 HB2 0.06 0.15 0.07 -0.04 2.88 3.12 3i6zA1 ASN 280 HB3 0.05 -0.03 0.12 -0.04 2.79 2.89 3i6zA1 ASN 280 HD21 0.08 -0.01 0.08 -0.04 7.03 7.14 3i6zA1 ASN 280 HD22 0.06 0.03 0.08 -0.04 7.74 7.88 3i6zA1 VAL 281 H -0.02 0.23 -0.36 -0.55 8.24 7.55 3i6zA1 VAL 281 HA -0.03 0.20 0.69 -0.75 4.13 4.24 3i6zA1 VAL 281 HB -0.09 -0.06 0.13 -0.04 2.12 2.06 3i6zA1 VAL 281 HG13 0.04 0.02 -0.16 -0.04 0.97 0.83 3i6zA1 VAL 281 HG23 -0.34 0.06 -0.09 -0.04 0.95 0.53 3i6zA1 LEU 282 H -0.02 0.18 -0.25 -0.55 8.37 7.75 3i6zA1 LEU 282 HA -0.10 0.04 0.35 -0.75 4.35 3.89 3i6zA1 LEU 282 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 3i6zA1 LEU 282 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.60 3i6zA1 LEU 282 HG 0.04 -0.05 -0.01 -0.04 1.64 1.57 3i6zA1 LEU 282 HD13 0.22 0.01 -0.03 -0.04 0.93 1.08 3i6zA1 LEU 282 HD23 -0.05 -0.04 -0.35 -0.04 0.89 0.41 3i6zA1 PRO 283 HA -0.26 0.15 0.56 -0.51 4.44 4.39 3i6zA1 PRO 283 HB2 -0.98 -0.01 0.02 -0.04 2.28 1.26 3i6zA1 PRO 283 HB3 -0.34 0.01 0.09 -0.04 2.02 1.73 3i6zA1 PRO 283 HG2 -0.46 0.02 0.01 -0.04 2.03 1.55 3i6zA1 PRO 283 HG3 -0.24 -0.01 0.05 -0.04 2.03 1.78 3i6zA1 PRO 283 HD2 -0.08 0.06 0.16 -0.04 3.68 3.77 3i6zA1 PRO 283 HD3 -0.15 0.17 0.18 -0.04 3.65 3.80 3i6zA1 PHE 284 H -0.03 0.13 -0.17 -0.55 8.34 7.72 3i6zA1 PHE 284 HA 0.01 0.20 0.92 -0.75 4.62 5.00 3i6zA1 PHE 284 HB2 0.02 -0.04 -0.20 -0.04 3.15 2.89 3i6zA1 PHE 284 HB3 0.02 0.09 0.02 -0.04 3.06 3.14 3i6zA1 PHE 284 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.16 3i6zA1 PHE 284 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 3i6zA1 PHE 284 HZ 0.03 -0.05 -0.05 -0.04 7.32 7.21 3i6zA1 ASP 285 H 0.18 0.14 0.11 -0.55 8.40 8.28 3i6zA1 ASP 285 HA 0.06 0.07 0.54 -0.75 4.63 4.55 3i6zA1 ASP 285 HB2 0.06 -0.01 0.11 -0.04 2.71 2.83 3i6zA1 ASP 285 HB3 0.06 -0.00 0.15 -0.04 2.70 2.87 3i6zA1 SER 286 H 0.05 0.24 0.21 -0.55 8.46 8.41 3i6zA1 SER 286 HA 0.03 0.15 0.68 -0.75 4.49 4.60 3i6zA1 SER 286 HB2 0.06 0.12 0.07 -0.04 3.95 4.15 3i6zA1 SER 286 HB3 0.11 0.03 -0.39 -0.04 3.93 3.64 3i6zA1 ILE 287 H 0.03 0.63 0.20 -0.55 8.25 8.55 3i6zA1 ILE 287 HA 0.01 0.13 0.72 -0.75 4.18 4.28 3i6zA1 ILE 287 HB 0.08 -0.09 0.02 -0.04 1.89 1.87 3i6zA1 ILE 287 HG12 0.02 0.06 -0.34 -0.04 1.49 1.19 3i6zA1 ILE 287 HG13 0.06 0.03 -0.28 -0.04 1.21 0.99 3i6zA1 ILE 287 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.70 3i6zA1 ILE 287 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 3i6zA1 PHE 288 H 0.00 0.10 0.10 -0.55 8.34 7.99 3i6zA1 PHE 288 HA -0.45 -0.06 0.29 -0.75 4.62 3.65 3i6zA1 PHE 288 HB2 -0.34 -0.07 -0.27 -0.04 3.15 2.42 3i6zA1 PHE 288 HB3 -0.30 0.18 0.27 -0.04 3.06 3.17 3i6zA1 PHE 288 HD2 -0.85 0.03 -0.00 -0.04 7.28 6.41 3i6zA1 PHE 288 HE2 -1.70 -0.04 -0.04 -0.04 7.38 5.56 3i6zA1 PHE 288 HZ -0.97 -0.06 -0.01 -0.04 7.32 6.24 3i6zA1 ARG 289 H -0.38 0.16 -0.19 -0.55 8.46 7.50 3i6zA1 ARG 289 HA -0.34 0.15 0.71 -0.75 4.34 4.11 3i6zA1 ARG 289 HB2 -0.04 -0.04 -0.16 -0.04 1.90 1.62 3i6zA1 ARG 289 HB3 -0.04 0.04 -0.11 -0.04 1.80 1.65 3i6zA1 ARG 289 HG2 0.01 0.14 -0.44 -0.04 1.67 1.33 3i6zA1 ARG 289 HG3 0.08 -0.03 -0.14 -0.04 1.67 1.54 3i6zA1 ARG 289 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 3i6zA1 ARG 289 HD3 0.03 0.11 0.15 -0.04 3.22 3.46 3i6zA1 PHE 290 H -0.15 0.32 0.10 -0.55 8.34 8.06 3i6zA1 PHE 290 HA -0.05 0.08 0.79 -0.75 4.62 4.69 3i6zA1 PHE 290 HB2 0.19 0.14 -0.05 -0.04 3.15 3.38 3i6zA1 PHE 290 HB3 0.08 -0.06 0.03 -0.04 3.06 3.06 3i6zA1 PHE 290 HD2 0.38 0.13 -0.11 -0.04 7.28 7.64 3i6zA1 PHE 290 HE2 -0.32 -0.02 -0.10 -0.04 7.38 6.90 3i6zA1 PHE 290 HZ -0.82 -0.05 -0.07 -0.04 7.32 6.34 3i6zA1 SER 291 H -0.37 0.07 0.05 -0.55 8.46 7.67 3i6zA1 SER 291 HA -0.35 0.12 0.29 -0.75 4.49 3.80 3i6zA1 SER 291 HB2 -0.55 -0.16 0.09 -0.04 3.95 3.28 3i6zA1 SER 291 HB3 -1.14 0.05 -0.04 -0.04 3.93 2.75 3i6zA1 PHE 292 H -0.07 0.03 -0.10 -0.55 8.34 7.65 3i6zA1 PHE 292 HA 0.02 0.22 0.80 -0.75 4.62 4.91 3i6zA1 PHE 292 HB2 0.12 -0.17 -0.23 -0.04 3.15 2.84 3i6zA1 PHE 292 HB3 0.17 0.02 -0.41 -0.04 3.06 2.79 3i6zA1 PHE 292 HD2 -0.04 -0.00 -0.12 -0.04 7.28 7.08 3i6zA1 PHE 292 HE2 -0.09 0.01 -0.10 -0.04 7.38 7.16 3i6zA1 PHE 292 HZ -0.08 0.10 -0.07 -0.04 7.32 7.23 3i6zA1 VAL 293 H 0.02 0.29 0.06 -0.55 8.24 8.05 3i6zA1 VAL 293 HA -0.74 0.11 0.72 -0.75 4.13 3.47 3i6zA1 VAL 293 HB -0.45 0.14 -0.08 -0.04 2.12 1.68 3i6zA1 VAL 293 HG13 0.22 0.02 -0.38 -0.04 0.97 0.78 3i6zA1 VAL 293 HG23 -0.10 0.05 -0.33 -0.04 0.95 0.53 3i6zA1 PRO 294 HA 0.02 -0.10 0.50 -0.51 4.44 4.35 3i6zA1 PRO 294 HB2 -0.33 0.13 0.15 -0.04 2.28 2.19 3i6zA1 PRO 294 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 3i6zA1 PRO 294 HG2 -0.84 0.06 0.10 -0.04 2.03 1.30 3i6zA1 PRO 294 HG3 -0.62 -0.06 0.08 -0.04 2.03 1.40 3i6zA1 PRO 294 HD2 -1.22 0.45 0.23 -0.04 3.68 3.10 3i6zA1 PRO 294 HD3 -2.24 0.05 0.17 -0.04 3.65 1.59 3i6zA1 VAL 295 H 0.07 0.09 0.23 -0.55 8.24 8.09 3i6zA1 VAL 295 HA -0.06 0.29 1.04 -0.75 4.13 4.65 3i6zA1 VAL 295 HB -0.01 -0.05 -0.20 -0.04 2.12 1.83 3i6zA1 VAL 295 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 3i6zA1 VAL 295 HG23 0.07 -0.03 0.04 -0.04 0.95 0.98 3i6zA1 ILE 296 H -0.08 0.52 0.19 -0.55 8.25 8.33 3i6zA1 ILE 296 HA 0.07 0.06 0.50 -0.75 4.18 4.06 3i6zA1 ILE 296 HB -0.08 -0.09 0.23 -0.04 1.89 1.91 3i6zA1 ILE 296 HG12 -0.18 0.18 -0.01 -0.04 1.49 1.44 3i6zA1 ILE 296 HG13 -0.17 -0.06 -0.03 -0.04 1.21 0.90 3i6zA1 ILE 296 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.72 3i6zA1 ILE 296 HD13 -0.49 0.02 -0.15 -0.04 0.88 0.22 3i6zA1 ASP 297 H 0.22 0.23 0.26 -0.55 8.40 8.56 3i6zA1 ASP 297 HA -0.20 0.14 0.63 -0.75 4.63 4.44 3i6zA1 ASP 297 HB2 0.09 0.05 0.09 -0.04 2.71 2.90 3i6zA1 ASP 297 HB3 0.06 0.08 -0.01 -0.04 2.70 2.79 3i6zA1 GLY 298 H 0.11 0.24 -0.05 -0.55 8.43 8.18 3i6zA1 GLY 298 HA2 0.06 0.27 0.32 -0.51 4.01 4.15 3i6zA1 GLY 298 HA3 0.04 0.07 0.61 -0.51 4.01 4.22 3i6zA1 GLU 299 H 0.11 -0.23 -0.36 -0.55 8.60 7.57 3i6zA1 GLU 299 HA 0.04 0.26 0.74 -0.75 4.29 4.57 3i6zA1 GLU 299 HB2 0.11 -0.15 0.03 -0.04 2.09 2.03 3i6zA1 GLU 299 HB3 0.06 0.05 -0.04 -0.04 1.99 2.01 3i6zA1 GLU 299 HG2 0.07 0.11 -0.18 -0.04 2.34 2.31 3i6zA1 GLU 299 HG3 0.13 0.06 -0.51 -0.04 2.34 1.99 3i6zA1 PHE 300 H 0.14 0.09 0.06 -0.55 8.34 8.08 3i6zA1 PHE 300 HA -0.17 0.10 0.41 -0.75 4.62 4.20 3i6zA1 PHE 300 HB2 -0.16 0.04 0.10 -0.04 3.15 3.09 3i6zA1 PHE 300 HB3 -0.41 -0.07 0.11 -0.04 3.06 2.65 3i6zA1 PHE 300 HD2 -1.11 0.01 -0.17 -0.04 7.28 5.97 3i6zA1 PHE 300 HE2 -0.26 0.06 -0.17 -0.04 7.38 6.97 3i6zA1 PHE 300 HZ -0.28 0.04 -0.15 -0.04 7.32 6.90 3i6zA1 PHE 301 H 0.17 -0.14 -0.18 -0.55 8.34 7.64 3i6zA1 PHE 301 HA 0.08 0.30 0.69 -0.75 4.62 4.93 3i6zA1 PHE 301 HB2 0.05 -0.28 0.13 -0.04 3.15 3.02 3i6zA1 PHE 301 HB3 0.05 0.17 -0.03 -0.04 3.06 3.21 3i6zA1 PHE 301 HD2 0.07 0.04 0.01 -0.04 7.28 7.37 3i6zA1 PHE 301 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.26 3i6zA1 PHE 301 HZ -0.15 0.01 -0.04 -0.04 7.32 7.11 3i6zA1 PRO 302 HA 0.05 0.14 0.21 -0.51 4.44 4.33 3i6zA1 PRO 302 HB2 0.04 -0.03 0.02 -0.04 2.28 2.26 3i6zA1 PRO 302 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 3i6zA1 PRO 302 HG2 0.01 0.10 0.06 -0.04 2.03 2.16 3i6zA1 PRO 302 HG3 -0.01 0.09 -0.01 -0.04 2.03 2.07 3i6zA1 PRO 302 HD2 0.12 0.11 0.11 -0.04 3.68 3.98 3i6zA1 PRO 302 HD3 0.02 0.34 0.08 -0.04 3.65 4.05 3i6zA1 THR 303 H 0.09 0.22 -0.15 -0.55 8.28 7.89 3i6zA1 THR 303 HA 0.03 0.17 0.63 -0.75 4.39 4.47 3i6zA1 THR 303 HB 0.02 -0.15 0.14 -0.04 4.32 4.28 3i6zA1 THR 303 HG23 0.02 0.02 -0.24 -0.04 1.22 0.98 3i6zA1 SER 304 H 0.01 0.12 0.09 -0.55 8.46 8.13 3i6zA1 SER 304 HA -0.04 0.08 0.36 -0.75 4.49 4.14 3i6zA1 SER 304 HB2 -0.03 0.01 0.11 -0.04 3.95 3.99 3i6zA1 SER 304 HB3 -0.02 0.10 0.14 -0.04 3.93 4.11 3i6zA1 LEU 305 H -0.10 0.16 0.14 -0.55 8.37 8.03 3i6zA1 LEU 305 HA 0.00 0.18 0.39 -0.75 4.35 4.17 3i6zA1 LEU 305 HB2 -0.10 -0.03 0.05 -0.04 1.64 1.53 3i6zA1 LEU 305 HB3 -0.06 0.05 -0.05 -0.04 1.64 1.53 3i6zA1 LEU 305 HG -0.29 -0.08 0.04 -0.04 1.64 1.27 3i6zA1 LEU 305 HD13 -0.33 0.00 -0.17 -0.04 0.93 0.39 3i6zA1 LEU 305 HD23 -0.48 0.02 -0.06 -0.04 0.89 0.32 3i6zA1 GLU 306 H -0.01 0.07 -0.15 -0.55 8.60 7.96 3i6zA1 GLU 306 HA 0.10 0.13 0.34 -0.75 4.29 4.10 3i6zA1 GLU 306 HB2 0.03 0.04 0.06 -0.04 2.09 2.17 3i6zA1 GLU 306 HB3 0.02 -0.06 0.02 -0.04 1.99 1.94 3i6zA1 GLU 306 HG2 0.05 0.04 -0.04 -0.04 2.34 2.35 3i6zA1 GLU 306 HG3 0.07 0.01 -0.19 -0.04 2.34 2.18 3i6zA1 SER 307 H 0.03 0.04 -0.31 -0.55 8.46 7.67 3i6zA1 SER 307 HA 0.04 0.10 0.43 -0.75 4.49 4.31 3i6zA1 SER 307 HB2 0.02 0.06 0.01 -0.04 3.95 3.99 3i6zA1 SER 307 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 3i6zA1 MET 308 H 0.05 0.39 -0.33 -0.55 8.47 8.04 3i6zA1 MET 308 HA 0.04 0.02 0.42 -0.75 4.52 4.24 3i6zA1 MET 308 HB2 0.12 0.04 0.13 -0.04 2.15 2.40 3i6zA1 MET 308 HB3 0.16 0.26 0.04 -0.04 2.03 2.45 3i6zA1 MET 308 HG2 0.07 -0.03 -0.01 -0.04 2.63 2.62 3i6zA1 MET 308 HG3 0.07 0.07 -0.16 -0.04 2.56 2.50 3i6zA1 MET 308 HE3 0.13 0.05 0.03 -0.04 2.10 2.26 3i6zA1 LEU 309 H 0.11 0.54 -0.12 -0.55 8.37 8.35 3i6zA1 LEU 309 HA 0.30 0.08 0.29 -0.75 4.35 4.27 3i6zA1 LEU 309 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 3i6zA1 LEU 309 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 3i6zA1 LEU 309 HG 0.12 0.09 -0.02 -0.04 1.64 1.79 3i6zA1 LEU 309 HD13 0.13 -0.05 -0.12 -0.04 0.93 0.84 3i6zA1 LEU 309 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.75 3i6zA1 ASN 310 H 0.08 0.43 -0.22 -0.55 8.53 8.28 3i6zA1 ASN 310 HA 0.12 0.08 0.45 -0.75 4.76 4.66 3i6zA1 ASN 310 HB2 0.06 0.01 0.15 -0.04 2.88 3.06 3i6zA1 ASN 310 HB3 0.07 -0.04 -0.03 -0.04 2.79 2.75 3i6zA1 ASN 310 HD21 0.09 -0.06 -0.05 -0.04 7.03 6.98 3i6zA1 ASN 310 HD22 0.07 -0.06 -0.13 -0.04 7.74 7.57 3i6zA1 SER 311 H -0.01 0.41 -0.25 -0.55 8.46 8.06 3i6zA1 SER 311 HA -0.02 0.12 0.68 -0.75 4.49 4.52 3i6zA1 SER 311 HB2 -0.09 -0.04 0.11 -0.04 3.95 3.88 3i6zA1 SER 311 HB3 -0.03 -0.07 0.06 -0.04 3.93 3.84 3i6zA1 GLY 312 H -0.30 0.28 -0.44 -0.55 8.43 7.42 3i6zA1 GLY 312 HA2 -1.72 0.05 0.23 -0.51 4.01 2.06 3i6zA1 GLY 312 HA3 -2.19 0.06 0.45 -0.51 4.01 1.83 3i6zA1 ASN 313 H -0.26 0.42 -0.12 -0.55 8.53 8.02 3i6zA1 ASN 313 HA -0.27 0.13 0.65 -0.75 4.76 4.52 3i6zA1 ASN 313 HB2 -0.11 -0.03 0.02 -0.04 2.88 2.72 3i6zA1 ASN 313 HB3 -0.01 -0.12 0.24 -0.04 2.79 2.86 3i6zA1 ASN 313 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.96 3i6zA1 ASN 313 HD22 -0.01 -0.09 -0.01 -0.04 7.74 7.59 3i6zA1 PHE 314 H -0.51 0.59 -0.03 -0.55 8.34 7.84 3i6zA1 PHE 314 HA 0.02 0.17 0.42 -0.75 4.62 4.48 3i6zA1 PHE 314 HB2 0.18 0.03 -0.15 -0.04 3.15 3.17 3i6zA1 PHE 314 HB3 0.08 0.03 -0.13 -0.04 3.06 3.01 3i6zA1 PHE 314 HD2 0.01 0.18 -0.57 -0.04 7.28 6.86 3i6zA1 PHE 314 HE2 -0.44 0.07 -0.07 -0.04 7.38 6.89 3i6zA1 PHE 314 HZ -0.14 0.08 0.02 -0.04 7.32 7.24 3i6zA1 LYS 315 H 0.29 0.70 0.20 -0.55 8.42 9.05 3i6zA1 LYS 315 HA 0.06 -0.02 0.45 -0.75 4.32 4.05 3i6zA1 LYS 315 HB2 0.06 0.04 0.16 -0.04 1.87 2.09 3i6zA1 LYS 315 HB3 0.22 -0.10 0.10 -0.04 1.79 1.97 3i6zA1 LYS 315 HG2 0.03 0.02 -0.30 -0.04 1.46 1.17 3i6zA1 LYS 315 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.30 3i6zA1 LYS 315 HD2 -0.64 0.06 0.03 -0.04 1.69 1.11 3i6zA1 LYS 315 HD3 -0.13 -0.15 -0.15 -0.04 1.68 1.21 3i6zA1 LYS 315 HE2 -0.71 0.02 -0.17 -0.04 2.99 2.08 3i6zA1 LYS 315 HE3 -0.15 -0.02 -0.06 -0.04 2.99 2.72 3i6zA1 LYS 316 H 0.05 0.13 0.22 -0.55 8.42 8.26 3i6zA1 LYS 316 HA 0.21 0.08 0.78 -0.75 4.32 4.63 3i6zA1 LYS 316 HB2 0.01 -0.07 0.24 -0.04 1.87 2.00 3i6zA1 LYS 316 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 3i6zA1 LYS 316 HG2 -0.03 0.06 0.07 -0.04 1.46 1.52 3i6zA1 LYS 316 HG3 -0.07 -0.02 -0.14 -0.04 1.46 1.19 3i6zA1 LYS 316 HD2 -0.17 0.44 0.08 -0.04 1.69 2.00 3i6zA1 LYS 316 HD3 -0.08 -0.13 0.14 -0.04 1.68 1.57 3i6zA1 LYS 316 HE2 -0.31 0.01 0.15 -0.04 2.99 2.79 3i6zA1 LYS 316 HE3 -0.14 -0.11 0.09 -0.04 2.99 2.79 3i6zA1 THR 317 H 0.36 0.23 0.20 -0.55 8.28 8.53 3i6zA1 THR 317 HA 0.10 0.11 0.57 -0.75 4.39 4.41 3i6zA1 THR 317 HB 0.07 0.14 -0.14 -0.04 4.32 4.34 3i6zA1 THR 317 HG23 0.23 0.03 -0.22 -0.04 1.22 1.21 3i6zA1 GLN 318 H 0.11 0.23 0.23 -0.55 8.47 8.50 3i6zA1 GLN 318 HA 0.23 0.19 0.93 -0.75 4.36 4.96 3i6zA1 GLN 318 HB2 0.05 -0.06 0.10 -0.04 2.15 2.20 3i6zA1 GLN 318 HB3 0.40 0.07 0.09 -0.04 2.02 2.54 3i6zA1 GLN 318 HG2 0.08 0.18 0.13 -0.04 2.40 2.75 3i6zA1 GLN 318 HG3 0.12 0.06 -0.19 -0.04 2.39 2.35 3i6zA1 GLN 318 HE21 0.01 0.02 0.04 -0.04 6.97 7.01 3i6zA1 GLN 318 HE22 0.05 0.08 -0.02 -0.04 7.69 7.76 3i6zA1 ILE 319 H 0.19 0.69 0.49 -0.55 8.25 9.07 3i6zA1 ILE 319 HA 0.20 0.35 1.00 -0.75 4.18 4.98 3i6zA1 ILE 319 HB -0.11 -0.06 0.00 -0.04 1.89 1.68 3i6zA1 ILE 319 HG12 -0.06 0.08 0.07 -0.04 1.49 1.53 3i6zA1 ILE 319 HG13 -0.11 -0.13 -0.05 -0.04 1.21 0.88 3i6zA1 ILE 319 HG23 -0.23 -0.00 -0.24 -0.04 0.93 0.41 3i6zA1 ILE 319 HD13 -0.52 -0.01 -0.10 -0.04 0.88 0.21 3i6zA1 LEU 320 H -0.34 0.61 0.44 -0.55 8.37 8.54 3i6zA1 LEU 320 HA -0.40 0.21 1.02 -0.75 4.35 4.42 3i6zA1 LEU 320 HB2 -2.05 0.06 -0.08 -0.04 1.64 -0.48 3i6zA1 LEU 320 HB3 -1.20 -0.03 0.12 -0.04 1.64 0.49 3i6zA1 LEU 320 HG -0.79 0.04 0.03 -0.04 1.64 0.88 3i6zA1 LEU 320 HD13 -1.12 -0.00 -0.13 -0.04 0.93 -0.36 3i6zA1 LEU 320 HD23 -0.85 -0.02 -0.27 -0.04 0.89 -0.29 3i6zA1 LEU 321 H -0.06 0.75 0.47 -0.55 8.37 8.98 3i6zA1 LEU 321 HA 0.02 0.16 0.81 -0.75 4.35 4.59 3i6zA1 LEU 321 HB2 -0.05 0.07 0.32 -0.04 1.64 1.94 3i6zA1 LEU 321 HB3 -0.07 0.00 -0.15 -0.04 1.64 1.38 3i6zA1 LEU 321 HG -0.11 -0.07 -0.22 -0.04 1.64 1.20 3i6zA1 LEU 321 HD13 0.05 0.00 -0.07 -0.04 0.93 0.87 3i6zA1 LEU 321 HD23 -0.13 0.05 -0.11 -0.04 0.89 0.66 3i6zA1 GLY 322 H -0.18 0.45 0.47 -0.55 8.43 8.63 3i6zA1 GLY 322 HA2 -0.44 0.11 0.57 -0.51 4.01 3.74 3i6zA1 GLY 322 HA3 -2.10 0.06 0.54 -0.51 4.01 1.99 3i6zA1 VAL 323 H -0.18 0.49 0.36 -0.55 8.24 8.36 3i6zA1 VAL 323 HA 0.12 0.04 1.03 -0.75 4.13 4.57 3i6zA1 VAL 323 HB 0.14 -0.00 0.13 -0.04 2.12 2.35 3i6zA1 VAL 323 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 3i6zA1 VAL 323 HG23 0.21 0.03 -0.08 -0.04 0.95 1.07 3i6zA1 ASN 324 H 0.19 0.09 0.20 -0.55 8.53 8.47 3i6zA1 ASN 324 HA 0.14 0.35 0.96 -0.75 4.76 5.46 3i6zA1 ASN 324 HB2 0.23 -0.08 -0.04 -0.04 2.88 2.95 3i6zA1 ASN 324 HB3 0.23 0.11 -0.05 -0.04 2.79 3.04 3i6zA1 ASN 324 HD21 0.12 -0.26 -0.04 -0.04 7.03 6.81 3i6zA1 ASN 324 HD22 0.26 0.37 -0.10 -0.04 7.74 8.22 3i6zA1 LYS 325 H -0.11 0.34 0.28 -0.55 8.42 8.37 3i6zA1 LYS 325 HA 0.00 0.08 0.35 -0.75 4.32 4.00 3i6zA1 LYS 325 HB2 -0.24 0.04 0.16 -0.04 1.87 1.79 3i6zA1 LYS 325 HB3 -0.00 -0.09 0.18 -0.04 1.79 1.83 3i6zA1 LYS 325 HG2 0.17 0.00 -0.16 -0.04 1.46 1.44 3i6zA1 LYS 325 HG3 0.39 0.01 0.04 -0.04 1.46 1.86 3i6zA1 LYS 325 HD2 0.12 0.03 0.03 -0.04 1.69 1.83 3i6zA1 LYS 325 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.64 3i6zA1 LYS 325 HE2 0.18 0.01 -0.01 -0.04 2.99 3.13 3i6zA1 LYS 325 HE3 0.10 0.02 -0.01 -0.04 2.99 3.06 3i6zA1 ASP 326 H 0.10 0.46 -0.06 -0.55 8.40 8.35 3i6zA1 ASP 326 HA 0.13 0.18 0.89 -0.75 4.63 5.08 3i6zA1 ASP 326 HB2 0.05 0.09 -0.01 -0.04 2.71 2.80 3i6zA1 ASP 326 HB3 0.08 0.00 0.07 -0.04 2.70 2.81 3i6zA1 GLU 327 H 0.15 0.33 -0.13 -0.55 8.60 8.40 3i6zA1 GLU 327 HA 0.26 -0.04 0.43 -0.75 4.29 4.19 3i6zA1 GLU 327 HB2 0.10 -0.00 0.15 -0.04 2.09 2.30 3i6zA1 GLU 327 HB3 0.13 0.03 0.13 -0.04 1.99 2.24 3i6zA1 GLU 327 HG2 0.18 0.27 0.03 -0.04 2.34 2.78 3i6zA1 GLU 327 HG3 0.16 0.03 0.11 -0.04 2.34 2.59 3i6zA1 GLY 328 H 0.13 0.15 -0.17 -0.55 8.43 8.00 3i6zA1 GLY 328 HA2 0.28 0.12 0.36 -0.51 4.01 4.26 3i6zA1 GLY 328 HA3 0.12 0.16 0.32 -0.51 4.01 4.11 3i6zA1 SER 329 H 0.10 0.31 -0.22 -0.55 8.46 8.10 3i6zA1 SER 329 HA 0.14 0.06 0.27 -0.75 4.49 4.21 3i6zA1 SER 329 HB2 -0.40 -0.04 0.01 -0.04 3.95 3.49 3i6zA1 SER 329 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 3i6zA1 PHE 330 H -0.03 0.16 -0.12 -0.55 8.34 7.79 3i6zA1 PHE 330 HA -0.50 0.06 0.35 -0.75 4.62 3.78 3i6zA1 PHE 330 HB2 -0.45 -0.04 0.15 -0.04 3.15 2.77 3i6zA1 PHE 330 HB3 -1.32 0.05 -0.03 -0.04 3.06 1.72 3i6zA1 PHE 330 HD2 -0.45 0.02 0.06 -0.04 7.28 6.88 3i6zA1 PHE 330 HE2 -0.06 0.01 -0.03 -0.04 7.38 7.26 3i6zA1 PHE 330 HZ 0.42 0.10 -0.04 -0.04 7.32 7.76 3i6zA1 PHE 331 H 0.02 0.22 -0.25 -0.55 8.34 7.77 3i6zA1 PHE 331 HA -0.11 0.08 0.48 -0.75 4.62 4.30 3i6zA1 PHE 331 HB2 -0.05 0.14 0.05 -0.04 3.15 3.25 3i6zA1 PHE 331 HB3 -0.15 -0.04 0.05 -0.04 3.06 2.88 3i6zA1 PHE 331 HD2 -0.30 0.02 0.06 -0.04 7.28 7.01 3i6zA1 PHE 331 HE2 -0.60 0.03 0.03 -0.04 7.38 6.80 3i6zA1 PHE 331 HZ -0.76 -0.06 0.01 -0.04 7.32 6.46 3i6zA1 LEU 332 H 0.02 0.33 -0.14 -0.55 8.37 8.04 3i6zA1 LEU 332 HA -0.21 0.06 0.48 -0.75 4.35 3.93 3i6zA1 LEU 332 HB2 -0.33 0.04 0.05 -0.04 1.64 1.35 3i6zA1 LEU 332 HB3 -1.93 0.01 -0.07 -0.04 1.64 -0.39 3i6zA1 LEU 332 HG -0.08 0.04 -0.08 -0.04 1.64 1.47 3i6zA1 LEU 332 HD13 -0.05 0.01 -0.37 -0.04 0.93 0.47 3i6zA1 LEU 332 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.55 3i6zA1 LEU 333 H 0.14 0.50 -0.15 -0.55 8.37 8.31 3i6zA1 LEU 333 HA 0.44 -0.01 0.19 -0.75 4.35 4.20 3i6zA1 LEU 333 HB2 0.39 -0.04 -0.02 -0.04 1.64 1.93 3i6zA1 LEU 333 HB3 0.24 0.13 0.11 -0.04 1.64 2.08 3i6zA1 LEU 333 HG 0.31 0.07 -0.45 -0.04 1.64 1.53 3i6zA1 LEU 333 HD13 0.45 0.01 -0.25 -0.04 0.93 1.10 3i6zA1 LEU 333 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.90 3i6zA1 TYR 334 H 0.33 0.28 -0.28 -0.55 8.29 8.07 3i6zA1 TYR 334 HA 0.09 0.09 0.47 -0.75 4.56 4.45 3i6zA1 TYR 334 HB2 -0.07 0.04 0.10 -0.04 3.06 3.08 3i6zA1 TYR 334 HB3 -0.07 0.00 0.02 -0.04 2.98 2.89 3i6zA1 TYR 334 HD2 0.05 0.05 0.00 -0.04 7.15 7.21 3i6zA1 TYR 334 HE2 0.31 -0.08 -0.03 -0.04 6.85 7.01 3i6zA1 GLY 335 H 0.08 0.16 -0.27 -0.55 8.43 7.86 3i6zA1 GLY 335 HA2 0.02 0.21 1.00 -0.51 4.01 4.73 3i6zA1 GLY 335 HA3 0.02 -0.02 0.25 -0.51 4.01 3.75 3i6zA1 ALA 336 H 0.02 0.35 0.16 -0.55 8.40 8.39 3i6zA1 ALA 336 HA 0.07 0.17 0.64 -0.75 4.34 4.47 3i6zA1 ALA 336 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 3i6zA1 PRO 337 HA 0.07 0.05 0.47 -0.51 4.44 4.52 3i6zA1 PRO 337 HB2 0.03 -0.06 0.00 -0.04 2.28 2.20 3i6zA1 PRO 337 HB3 0.03 0.07 0.10 -0.04 2.02 2.19 3i6zA1 PRO 337 HG2 0.06 -0.02 0.12 -0.04 2.03 2.15 3i6zA1 PRO 337 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 3i6zA1 PRO 337 HD2 0.07 0.06 0.15 -0.04 3.68 3.92 3i6zA1 PRO 337 HD3 0.05 0.24 0.18 -0.04 3.65 4.08 3i6zA1 GLY 338 H 0.02 0.18 0.12 -0.55 8.43 8.20 3i6zA1 GLY 338 HA2 -0.12 -0.06 0.31 -0.51 4.01 3.64 3i6zA1 GLY 338 HA3 -0.21 0.11 0.68 -0.51 4.01 4.08 3i6zA1 PHE 339 H 0.24 0.48 -0.27 -0.55 8.34 8.23 3i6zA1 PHE 339 HA -0.32 0.04 0.70 -0.75 4.62 4.29 3i6zA1 PHE 339 HB2 0.04 0.32 -0.07 -0.04 3.15 3.40 3i6zA1 PHE 339 HB3 -0.02 -0.09 -0.18 -0.04 3.06 2.73 3i6zA1 PHE 339 HD2 -0.72 0.10 -0.26 -0.04 7.28 6.36 3i6zA1 PHE 339 HE2 -0.10 0.01 -0.10 -0.04 7.38 7.14 3i6zA1 PHE 339 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 3i6zA1 SER 340 H 0.03 0.27 0.16 -0.55 8.46 8.37 3i6zA1 SER 340 HA 0.21 0.25 0.71 -0.75 4.49 4.90 3i6zA1 SER 340 HB2 0.07 -0.17 -0.08 -0.04 3.95 3.73 3i6zA1 SER 340 HB3 0.10 -0.01 0.05 -0.04 3.93 4.03 3i6zA1 LYS 341 H 0.22 0.21 0.14 -0.55 8.42 8.43 3i6zA1 LYS 341 HA 0.32 0.11 0.41 -0.75 4.32 4.40 3i6zA1 LYS 341 HB2 -0.18 0.03 0.09 -0.04 1.87 1.77 3i6zA1 LYS 341 HB3 -0.18 0.01 0.10 -0.04 1.79 1.68 3i6zA1 LYS 341 HG2 -0.31 0.04 -0.11 -0.04 1.46 1.05 3i6zA1 LYS 341 HG3 -0.03 -0.02 0.10 -0.04 1.46 1.47 3i6zA1 LYS 341 HD2 -1.48 -0.04 -0.02 -0.04 1.69 0.11 3i6zA1 LYS 341 HD3 -1.87 -0.00 -0.02 -0.04 1.68 -0.26 3i6zA1 LYS 341 HE2 -1.71 -0.04 -0.02 -0.04 2.99 1.18 3i6zA1 LYS 341 HE3 -0.81 0.03 -0.02 -0.04 2.99 2.14 3i6zA1 ASP 342 H 0.09 0.02 -0.13 -0.55 8.40 7.84 3i6zA1 ASP 342 HA 0.05 0.27 0.90 -0.75 4.63 5.09 3i6zA1 ASP 342 HB2 0.02 -0.01 0.04 -0.04 2.71 2.72 3i6zA1 ASP 342 HB3 0.00 0.02 0.17 -0.04 2.70 2.85 3i6zA1 SER 343 H 0.15 0.26 -0.29 -0.55 8.46 8.03 3i6zA1 SER 343 HA 0.03 0.26 0.92 -0.75 4.49 4.95 3i6zA1 SER 343 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 3i6zA1 SER 343 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.87 3i6zA1 GLU 344 H -0.02 0.16 0.14 -0.55 8.60 8.33 3i6zA1 GLU 344 HA 0.14 0.09 0.46 -0.75 4.29 4.23 3i6zA1 GLU 344 HB2 0.02 0.03 0.11 -0.04 2.09 2.21 3i6zA1 GLU 344 HB3 -0.05 -0.05 0.00 -0.04 1.99 1.84 3i6zA1 GLU 344 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3i6zA1 GLU 344 HG3 0.09 0.00 0.07 -0.04 2.34 2.46 3i6zA1 SER 345 H -0.23 -0.05 -0.33 -0.55 8.46 7.31 3i6zA1 SER 345 HA -0.41 0.14 0.28 -0.75 4.49 3.74 3i6zA1 SER 345 HB2 -1.62 0.11 -0.17 -0.04 3.95 2.23 3i6zA1 SER 345 HB3 -1.16 0.03 0.07 -0.04 3.93 2.83 3i6zA1 LYS 346 H -0.22 -0.02 -0.12 -0.55 8.42 7.51 3i6zA1 LYS 346 HA -0.19 0.12 0.34 -0.75 4.32 3.84 3i6zA1 LYS 346 HB2 -0.12 0.00 0.07 -0.04 1.87 1.78 3i6zA1 LYS 346 HB3 -0.10 -0.11 -0.04 -0.04 1.79 1.49 3i6zA1 LYS 346 HG2 -0.08 0.02 -0.14 -0.04 1.46 1.22 3i6zA1 LYS 346 HG3 -0.10 -0.04 -0.12 -0.04 1.46 1.17 3i6zA1 LYS 346 HD2 -0.06 0.03 -0.00 -0.04 1.69 1.62 3i6zA1 LYS 346 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.51 3i6zA1 LYS 346 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.91 3i6zA1 LYS 346 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 3i6zA1 ILE 347 H -0.18 0.44 0.28 -0.55 8.25 8.24 3i6zA1 ILE 347 HA -0.23 0.14 0.85 -0.75 4.18 4.19 3i6zA1 ILE 347 HB -0.07 -0.10 -0.07 -0.04 1.89 1.61 3i6zA1 ILE 347 HG12 -0.55 0.16 -0.06 -0.04 1.49 1.00 3i6zA1 ILE 347 HG13 -0.52 0.01 -0.14 -0.04 1.21 0.52 3i6zA1 ILE 347 HG23 -0.01 0.08 -0.26 -0.04 0.93 0.70 3i6zA1 ILE 347 HD13 -1.09 0.04 -0.34 -0.04 0.88 -0.55 3i6zA1 SER 348 H -0.09 0.15 0.14 -0.55 8.46 8.12 3i6zA1 SER 348 HA -0.05 0.15 0.40 -0.75 4.49 4.24 3i6zA1 SER 348 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 3i6zA1 SER 348 HB3 -0.04 0.13 0.13 -0.04 3.93 4.10 3i6zA1 ARG 349 H -0.02 0.17 0.18 -0.55 8.46 8.24 3i6zA1 ARG 349 HA -0.02 0.19 0.42 -0.75 4.34 4.18 3i6zA1 ARG 349 HB2 -0.03 0.03 0.14 -0.04 1.90 2.01 3i6zA1 ARG 349 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 3i6zA1 ARG 349 HG2 0.04 0.00 -0.03 -0.04 1.67 1.65 3i6zA1 ARG 349 HG3 0.06 -0.01 -0.05 -0.04 1.67 1.63 3i6zA1 ARG 349 HD2 -0.17 -0.02 0.12 -0.04 3.22 3.12 3i6zA1 ARG 349 HD3 -0.17 0.14 0.02 -0.04 3.22 3.17 3i6zA1 GLU 350 H 0.03 0.04 -0.17 -0.55 8.60 7.95 3i6zA1 GLU 350 HA 0.07 0.16 0.48 -0.75 4.29 4.24 3i6zA1 GLU 350 HB2 0.02 -0.03 0.01 -0.04 2.09 2.06 3i6zA1 GLU 350 HB3 0.03 0.08 -0.01 -0.04 1.99 2.05 3i6zA1 GLU 350 HG2 0.02 0.07 -0.00 -0.04 2.34 2.40 3i6zA1 GLU 350 HG3 0.04 0.05 -0.02 -0.04 2.34 2.37 3i6zA1 ASP 351 H 0.03 0.02 -0.23 -0.55 8.40 7.67 3i6zA1 ASP 351 HA 0.03 0.09 0.45 -0.75 4.63 4.45 3i6zA1 ASP 351 HB2 -0.03 -0.11 0.05 -0.04 2.71 2.58 3i6zA1 ASP 351 HB3 -0.02 0.31 -0.03 -0.04 2.70 2.92 3i6zA1 PHE 352 H 0.17 0.40 -0.43 -0.55 8.34 7.93 3i6zA1 PHE 352 HA 0.03 0.05 0.30 -0.75 4.62 4.25 3i6zA1 PHE 352 HB2 -0.04 0.05 0.01 -0.04 3.15 3.14 3i6zA1 PHE 352 HB3 -0.02 0.17 0.12 -0.04 3.06 3.29 3i6zA1 PHE 352 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.18 3i6zA1 PHE 352 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 3i6zA1 PHE 352 HZ 0.04 0.05 -0.16 -0.04 7.32 7.21 3i6zA1 MET 353 H 0.19 0.36 -0.20 -0.55 8.47 8.28 3i6zA1 MET 353 HA 0.07 0.02 0.35 -0.75 4.52 4.21 3i6zA1 MET 353 HB2 0.07 0.12 0.12 -0.04 2.15 2.42 3i6zA1 MET 353 HB3 0.08 -0.03 0.01 -0.04 2.03 2.05 3i6zA1 MET 353 HG2 0.18 0.38 0.20 -0.04 2.63 3.36 3i6zA1 MET 353 HG3 0.11 -0.08 0.02 -0.04 2.56 2.57 3i6zA1 MET 353 HE3 0.13 -0.01 -0.03 -0.04 2.10 2.15 3i6zA1 SER 354 H 0.03 0.48 -0.18 -0.55 8.46 8.24 3i6zA1 SER 354 HA 0.01 0.02 0.42 -0.75 4.49 4.19 3i6zA1 SER 354 HB2 0.03 0.09 0.17 -0.04 3.95 4.19 3i6zA1 SER 354 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 3i6zA1 GLY 355 H -0.02 0.65 -0.19 -0.55 8.43 8.32 3i6zA1 GLY 355 HA2 -0.01 -0.00 0.37 -0.51 4.01 3.86 3i6zA1 GLY 355 HA3 -0.04 0.05 0.29 -0.51 4.01 3.79 3i6zA1 VAL 356 H -0.22 0.54 -0.16 -0.55 8.24 7.85 3i6zA1 VAL 356 HA -0.15 -0.02 0.32 -0.75 4.13 3.52 3i6zA1 VAL 356 HB -0.10 0.13 0.12 -0.04 2.12 2.23 3i6zA1 VAL 356 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 3i6zA1 VAL 356 HG23 -0.43 0.03 -0.04 -0.04 0.95 0.46 3i6zA1 LYS 357 H -0.05 0.42 -0.27 -0.55 8.42 7.97 3i6zA1 LYS 357 HA -0.05 0.03 0.32 -0.75 4.32 3.86 3i6zA1 LYS 357 HB2 -0.02 0.05 0.13 -0.04 1.87 2.00 3i6zA1 LYS 357 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 3i6zA1 LYS 357 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.35 3i6zA1 LYS 357 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 3i6zA1 LYS 357 HD2 -0.02 0.04 -0.14 -0.04 1.69 1.53 3i6zA1 LYS 357 HD3 -0.06 0.06 0.01 -0.04 1.68 1.65 3i6zA1 LYS 357 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.86 3i6zA1 LYS 357 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3i6zA1 LEU 358 H -0.03 0.41 -0.19 -0.55 8.37 8.02 3i6zA1 LEU 358 HA -0.00 0.19 0.43 -0.75 4.35 4.22 3i6zA1 LEU 358 HB2 -0.01 0.06 0.05 -0.04 1.64 1.71 3i6zA1 LEU 358 HB3 0.01 -0.13 -0.15 -0.04 1.64 1.33 3i6zA1 LEU 358 HG 0.00 0.11 -0.02 -0.04 1.64 1.69 3i6zA1 LEU 358 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 3i6zA1 LEU 358 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 3i6zA1 SER 359 H -0.05 0.43 -0.30 -0.55 8.46 8.00 3i6zA1 SER 359 HA -0.00 0.04 0.49 -0.75 4.49 4.27 3i6zA1 SER 359 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 3i6zA1 SER 359 HB3 -0.06 -0.11 -0.04 -0.04 3.93 3.68 3i6zA1 VAL 360 H -0.07 0.43 -0.31 -0.55 8.24 7.74 3i6zA1 VAL 360 HA -0.13 0.14 0.76 -0.75 4.13 4.15 3i6zA1 VAL 360 HB -0.13 0.01 0.14 -0.04 2.12 2.10 3i6zA1 VAL 360 HG13 -0.38 -0.04 0.00 -0.04 0.97 0.51 3i6zA1 VAL 360 HG23 0.01 0.01 -0.19 -0.04 0.95 0.75 3i6zA1 PRO 361 HA -0.21 0.19 0.42 -0.51 4.44 4.33 3i6zA1 PRO 361 HB2 -0.19 -0.07 -0.08 -0.04 2.28 1.89 3i6zA1 PRO 361 HB3 -0.00 0.22 0.07 -0.04 2.02 2.27 3i6zA1 PRO 361 HG2 0.12 -0.07 -0.04 -0.04 2.03 2.00 3i6zA1 PRO 361 HG3 0.10 0.05 -0.06 -0.04 2.03 2.08 3i6zA1 PRO 361 HD2 0.14 0.10 -0.08 -0.04 3.68 3.80 3i6zA1 PRO 361 HD3 0.02 0.34 -0.36 -0.04 3.65 3.62 3i6zA1 HIS 362 H 0.02 0.07 -0.38 -0.55 8.41 7.57 3i6zA1 HIS 362 HA -0.63 0.15 0.55 -0.75 4.63 3.94 3i6zA1 HIS 362 HB2 -0.08 -0.02 0.09 -0.04 3.26 3.22 3i6zA1 HIS 362 HB3 -0.09 0.01 0.02 -0.04 3.20 3.09 3i6zA1 HIS 362 HD2 -0.02 -0.03 -0.11 -0.04 6.97 6.77 3i6zA1 HIS 362 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 3i6zA1 ALA 363 H -0.43 0.53 -0.26 -0.55 8.40 7.70 3i6zA1 ALA 363 HA -0.23 0.05 0.62 -0.75 4.34 4.03 3i6zA1 ALA 363 HB3 -0.24 -0.01 0.03 -0.04 1.41 1.14 3i6zA1 ASN 364 H -0.10 0.05 0.20 -0.55 8.53 8.13 3i6zA1 ASN 364 HA -0.06 0.25 0.62 -0.75 4.76 4.82 3i6zA1 ASN 364 HB2 -0.03 -0.10 0.22 -0.04 2.88 2.93 3i6zA1 ASN 364 HB3 -0.04 0.20 0.15 -0.04 2.79 3.06 3i6zA1 ASN 364 HD21 -0.05 0.04 0.04 -0.04 7.03 7.02 3i6zA1 ASN 364 HD22 -0.03 0.10 0.08 -0.04 7.74 7.85 3i6zA1 ASP 365 H -0.02 0.20 0.17 -0.55 8.40 8.19 3i6zA1 ASP 365 HA -0.01 0.15 0.38 -0.75 4.63 4.40 3i6zA1 ASP 365 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 3i6zA1 ASP 365 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 3i6zA1 LEU 366 H -0.02 0.11 -0.11 -0.55 8.37 7.81 3i6zA1 LEU 366 HA 0.02 0.09 0.41 -0.75 4.35 4.11 3i6zA1 LEU 366 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 3i6zA1 LEU 366 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.59 3i6zA1 LEU 366 HG 0.00 0.02 0.02 -0.04 1.64 1.64 3i6zA1 LEU 366 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.84 3i6zA1 LEU 366 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 3i6zA1 GLY 367 H -0.04 0.06 -0.35 -0.55 8.43 7.55 3i6zA1 GLY 367 HA2 -0.04 0.04 0.35 -0.51 4.01 3.86 3i6zA1 GLY 367 HA3 -0.08 0.07 0.25 -0.51 4.01 3.74 3i6zA1 LEU 368 H -0.03 0.54 -0.18 -0.55 8.37 8.16 3i6zA1 LEU 368 HA 0.01 0.05 0.37 -0.75 4.35 4.02 3i6zA1 LEU 368 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 3i6zA1 LEU 368 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 3i6zA1 LEU 368 HG -0.06 0.22 -0.17 -0.04 1.64 1.59 3i6zA1 LEU 368 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3i6zA1 LEU 368 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.68 3i6zA1 ASP 369 H 0.04 0.54 -0.23 -0.55 8.40 8.20 3i6zA1 ASP 369 HA 0.11 -0.01 0.43 -0.75 4.63 4.41 3i6zA1 ASP 369 HB2 0.06 0.12 0.15 -0.04 2.71 3.01 3i6zA1 ASP 369 HB3 0.07 -0.06 -0.00 -0.04 2.70 2.67 3i6zA1 ALA 370 H 0.10 0.56 -0.15 -0.55 8.40 8.37 3i6zA1 ALA 370 HA 0.16 -0.02 0.40 -0.75 4.34 4.13 3i6zA1 ALA 370 HB3 0.32 0.03 0.09 -0.04 1.41 1.81 3i6zA1 VAL 371 H 0.15 0.57 -0.14 -0.55 8.24 8.27 3i6zA1 VAL 371 HA -0.10 -0.01 0.35 -0.75 4.13 3.61 3i6zA1 VAL 371 HB 0.09 0.12 0.12 -0.04 2.12 2.41 3i6zA1 VAL 371 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.93 3i6zA1 VAL 371 HG23 0.04 0.04 0.00 -0.04 0.95 0.99 3i6zA1 THR 372 H 0.14 0.61 -0.11 -0.55 8.28 8.36 3i6zA1 THR 372 HA 0.33 -0.01 0.29 -0.75 4.39 4.25 3i6zA1 THR 372 HB 0.22 0.07 0.14 -0.04 4.32 4.71 3i6zA1 THR 372 HG23 0.35 -0.03 -0.13 -0.04 1.22 1.37 3i6zA1 LEU 373 H 0.18 0.66 -0.15 -0.55 8.37 8.52 3i6zA1 LEU 373 HA 0.50 -0.05 0.41 -0.75 4.35 4.46 3i6zA1 LEU 373 HB2 0.19 -0.01 0.11 -0.04 1.64 1.89 3i6zA1 LEU 373 HB3 0.10 0.14 0.15 -0.04 1.64 1.99 3i6zA1 LEU 373 HG 0.09 0.02 -0.22 -0.04 1.64 1.49 3i6zA1 LEU 373 HD13 0.40 -0.02 0.06 -0.04 0.93 1.32 3i6zA1 LEU 373 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3i6zA1 GLN 374 H -0.06 0.55 -0.16 -0.55 8.47 8.26 3i6zA1 GLN 374 HA -0.22 -0.03 0.39 -0.75 4.36 3.75 3i6zA1 GLN 374 HB2 -0.70 0.04 0.13 -0.04 2.15 1.58 3i6zA1 GLN 374 HB3 -0.50 0.14 0.12 -0.04 2.02 1.74 3i6zA1 GLN 374 HG2 -1.24 -0.05 -0.01 -0.04 2.40 1.07 3i6zA1 GLN 374 HG3 -0.81 -0.03 -0.02 -0.04 2.39 1.49 3i6zA1 GLN 374 HE21 -0.21 -0.04 0.01 -0.04 6.97 6.68 3i6zA1 GLN 374 HE22 -0.36 0.07 0.04 -0.04 7.69 7.40 3i6zA1 TYR 375 H 0.15 0.40 -0.42 -0.55 8.29 7.86 3i6zA1 TYR 375 HA -0.03 0.16 0.95 -0.75 4.56 4.89 3i6zA1 TYR 375 HB2 0.20 0.11 -0.00 -0.04 3.06 3.32 3i6zA1 TYR 375 HB3 0.20 -0.12 0.12 -0.04 2.98 3.14 3i6zA1 TYR 375 HD2 0.02 0.11 0.01 -0.04 7.15 7.24 3i6zA1 TYR 375 HE2 0.09 -0.05 -0.07 -0.04 6.85 6.78 3i6zA1 THR 376 H -0.12 0.44 -0.13 -0.55 8.28 7.92 3i6zA1 THR 376 HA -0.48 0.11 0.91 -0.75 4.39 4.17 3i6zA1 THR 376 HB -1.03 0.03 0.09 -0.04 4.32 3.36 3i6zA1 THR 376 HG23 -1.75 -0.05 -0.25 -0.04 1.22 -0.87 3i6zA1 ASP 377 H -0.39 0.20 0.03 -0.55 8.40 7.69 3i6zA1 ASP 377 HA -0.16 0.18 0.66 -0.75 4.63 4.56 3i6zA1 ASP 377 HB2 -0.12 0.11 0.05 -0.04 2.71 2.70 3i6zA1 ASP 377 HB3 -0.18 0.02 0.13 -0.04 2.70 2.63 3i6zA1 TRP 378 H -0.03 0.38 0.03 -0.55 7.97 7.80 3i6zA1 TRP 378 HA -0.05 0.05 0.34 -0.75 4.62 4.20 3i6zA1 TRP 378 HB2 -0.03 0.04 0.06 -0.04 3.23 3.26 3i6zA1 TRP 378 HB3 -0.03 0.01 0.12 -0.04 3.23 3.28 3i6zA1 TRP 378 HD1 -0.04 0.05 0.06 -0.04 7.22 7.25 3i6zA1 TRP 378 HE1 -0.02 0.06 0.07 -0.04 10.20 10.26 3i6zA1 TRP 378 HE3 -0.04 -0.06 0.02 -0.04 7.59 7.48 3i6zA1 TRP 378 HZ2 0.01 0.03 -0.11 -0.04 7.44 7.33 3i6zA1 TRP 378 HZ3 -0.03 -0.04 -0.03 -0.04 7.13 7.00 3i6zA1 TRP 378 HH2 0.00 -0.00 -0.05 -0.04 7.19 7.10 3i6zA1 MET 379 H 0.03 0.05 -0.61 -0.55 8.47 7.40 3i6zA1 MET 379 HA 0.07 0.18 0.65 -0.75 4.52 4.66 3i6zA1 MET 379 HB2 0.04 -0.02 0.01 -0.04 2.15 2.14 3i6zA1 MET 379 HB3 0.01 0.01 -0.05 -0.04 2.03 1.96 3i6zA1 MET 379 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 3i6zA1 MET 379 HG3 0.03 0.03 0.08 -0.04 2.56 2.66 3i6zA1 MET 379 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 3i6zA1 ASP 380 H -0.05 0.50 -0.26 -0.55 8.40 8.04 3i6zA1 ASP 380 HA -0.02 0.09 0.56 -0.75 4.63 4.50 3i6zA1 ASP 380 HB2 -0.03 0.11 -0.35 -0.04 2.71 2.41 3i6zA1 ASP 380 HB3 -0.06 -0.00 0.06 -0.04 2.70 2.65 3i6zA1 ASP 381 H -0.04 0.21 -0.02 -0.55 8.40 8.00 3i6zA1 ASP 381 HA -0.31 0.13 0.44 -0.75 4.63 4.14 3i6zA1 ASP 381 HB2 -0.32 0.01 0.05 -0.04 2.71 2.42 3i6zA1 ASP 381 HB3 -0.36 0.04 0.01 -0.04 2.70 2.35 3i6zA1 ASN 382 H -0.06 0.10 -0.30 -0.55 8.53 7.72 3i6zA1 ASN 382 HA -0.08 0.18 0.79 -0.75 4.76 4.90 3i6zA1 ASN 382 HB2 -0.03 0.02 0.02 -0.04 2.88 2.85 3i6zA1 ASN 382 HB3 -0.04 -0.01 0.17 -0.04 2.79 2.87 3i6zA1 ASN 382 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 3i6zA1 ASN 382 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 3i6zA1 ASN 383 H -0.11 0.37 -0.36 -0.55 8.53 7.89 3i6zA1 ASN 383 HA -0.06 0.07 0.62 -0.75 4.76 4.64 3i6zA1 ASN 383 HB2 -0.06 0.11 0.15 -0.04 2.88 3.03 3i6zA1 ASN 383 HB3 -0.09 0.05 0.23 -0.04 2.79 2.93 3i6zA1 ASN 383 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 3i6zA1 ASN 383 HD22 -0.04 0.09 0.06 -0.04 7.74 7.81 3i6zA1 GLY 384 H -0.06 0.21 0.19 -0.55 8.43 8.23 3i6zA1 GLY 384 HA2 -0.09 0.40 0.35 -0.51 4.01 4.16 3i6zA1 GLY 384 HA3 -0.08 0.04 0.26 -0.51 4.01 3.72 3i6zA1 ILE 385 H -0.04 0.11 -0.05 -0.55 8.25 7.72 3i6zA1 ILE 385 HA -0.02 0.17 0.54 -0.75 4.18 4.12 3i6zA1 ILE 385 HB -0.01 -0.03 0.09 -0.04 1.89 1.91 3i6zA1 ILE 385 HG12 -0.00 0.09 0.02 -0.04 1.49 1.56 3i6zA1 ILE 385 HG13 -0.03 -0.12 0.03 -0.04 1.21 1.05 3i6zA1 ILE 385 HG23 0.03 0.03 -0.09 -0.04 0.93 0.87 3i6zA1 ILE 385 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 3i6zA1 LYS 386 H -0.04 0.05 -0.25 -0.55 8.42 7.63 3i6zA1 LYS 386 HA 0.01 0.08 0.45 -0.75 4.32 4.10 3i6zA1 LYS 386 HB2 -0.10 0.09 0.13 -0.04 1.87 1.96 3i6zA1 LYS 386 HB3 -0.09 0.05 0.03 -0.04 1.79 1.74 3i6zA1 LYS 386 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 3i6zA1 LYS 386 HG3 -0.03 -0.10 0.04 -0.04 1.46 1.32 3i6zA1 LYS 386 HD2 -0.07 0.07 0.09 -0.04 1.69 1.74 3i6zA1 LYS 386 HD3 -0.07 0.00 0.04 -0.04 1.68 1.61 3i6zA1 LYS 386 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 3i6zA1 LYS 386 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 3i6zA1 ASN 387 H -0.08 0.46 -0.14 -0.55 8.53 8.22 3i6zA1 ASN 387 HA -0.20 0.09 0.48 -0.75 4.76 4.38 3i6zA1 ASN 387 HB2 -0.06 0.09 0.18 -0.04 2.88 3.06 3i6zA1 ASN 387 HB3 0.10 -0.06 -0.05 -0.04 2.79 2.73 3i6zA1 ASN 387 HD21 -0.17 0.06 -0.04 -0.04 7.03 6.85 3i6zA1 ASN 387 HD22 -0.09 0.46 -0.12 -0.04 7.74 7.95 3i6zA1 ARG 388 H -0.01 0.40 -0.13 -0.55 8.46 8.17 3i6zA1 ARG 388 HA 0.10 0.04 0.43 -0.75 4.34 4.17 3i6zA1 ARG 388 HB2 -0.20 0.02 0.31 -0.04 1.90 1.99 3i6zA1 ARG 388 HB3 -0.01 -0.00 0.28 -0.04 1.80 2.03 3i6zA1 ARG 388 HG2 0.20 -0.13 -0.02 -0.04 1.67 1.69 3i6zA1 ARG 388 HG3 -0.42 0.32 0.10 -0.04 1.67 1.63 3i6zA1 ARG 388 HD2 0.16 -0.02 -0.07 -0.04 3.22 3.24 3i6zA1 ARG 388 HD3 0.41 -0.01 -0.09 -0.04 3.22 3.49 3i6zA1 ASP 389 H 0.10 0.65 -0.02 -0.55 8.40 8.59 3i6zA1 ASP 389 HA 0.20 0.02 0.45 -0.75 4.63 4.55 3i6zA1 ASP 389 HB2 0.10 0.05 0.14 -0.04 2.71 2.96 3i6zA1 ASP 389 HB3 0.13 -0.05 0.04 -0.04 2.70 2.78 3i6zA1 GLY 390 H 0.17 0.56 -0.25 -0.55 8.43 8.36 3i6zA1 GLY 390 HA2 0.28 -0.01 0.48 -0.51 4.01 4.25 3i6zA1 GLY 390 HA3 0.31 0.21 0.37 -0.51 4.01 4.38 3i6zA1 LEU 391 H 0.31 0.55 -0.17 -0.55 8.37 8.51 3i6zA1 LEU 391 HA -0.07 0.03 0.43 -0.75 4.35 3.98 3i6zA1 LEU 391 HB2 0.29 0.20 0.17 -0.04 1.64 2.27 3i6zA1 LEU 391 HB3 0.13 -0.05 -0.10 -0.04 1.64 1.58 3i6zA1 LEU 391 HG -0.45 0.02 0.03 -0.04 1.64 1.20 3i6zA1 LEU 391 HD13 0.17 0.00 -0.03 -0.04 0.93 1.03 3i6zA1 LEU 391 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 3i6zA1 ASP 392 H 0.20 0.52 -0.19 -0.55 8.40 8.39 3i6zA1 ASP 392 HA 0.12 -0.05 0.28 -0.75 4.63 4.23 3i6zA1 ASP 392 HB2 0.27 0.18 0.11 -0.04 2.71 3.23 3i6zA1 ASP 392 HB3 0.19 0.14 0.13 -0.04 2.70 3.12 3i6zA1 ASP 393 H 0.15 0.63 -0.17 -0.55 8.40 8.46 3i6zA1 ASP 393 HA 0.13 -0.08 0.49 -0.75 4.63 4.42 3i6zA1 ASP 393 HB2 0.27 0.22 0.20 -0.04 2.71 3.35 3i6zA1 ASP 393 HB3 0.39 -0.07 0.02 -0.04 2.70 3.00 3i6zA1 ILE 394 H -0.13 0.57 -0.12 -0.55 8.25 8.01 3i6zA1 ILE 394 HA -0.33 -0.01 0.41 -0.75 4.18 3.51 3i6zA1 ILE 394 HB -0.19 0.07 0.19 -0.04 1.89 1.91 3i6zA1 ILE 394 HG12 -0.79 -0.03 -0.02 -0.04 1.49 0.61 3i6zA1 ILE 394 HG13 -1.12 0.11 0.04 -0.04 1.21 0.21 3i6zA1 ILE 394 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.73 3i6zA1 ILE 394 HD13 -0.15 -0.02 -0.14 -0.04 0.88 0.53 3i6zA1 VAL 395 H -0.07 0.64 -0.09 -0.55 8.24 8.18 3i6zA1 VAL 395 HA -0.12 0.13 0.38 -0.75 4.13 3.76 3i6zA1 VAL 395 HB 0.03 -0.02 0.16 -0.04 2.12 2.25 3i6zA1 VAL 395 HG13 0.12 -0.00 -0.07 -0.04 0.97 0.98 3i6zA1 VAL 395 HG23 -0.03 0.06 -0.00 -0.04 0.95 0.94 3i6zA1 GLY 396 H -0.01 0.56 -0.07 -0.55 8.43 8.37 3i6zA1 GLY 396 HA2 -0.05 -0.00 0.37 -0.51 4.01 3.82 3i6zA1 GLY 396 HA3 0.03 -0.05 0.36 -0.51 4.01 3.84 3i6zA1 ASP 397 H -0.06 0.85 0.00 -0.55 8.40 8.65 3i6zA1 ASP 397 HA -0.04 -0.14 0.50 -0.75 4.63 4.19 3i6zA1 ASP 397 HB2 -0.01 0.17 0.17 -0.04 2.71 3.00 3i6zA1 ASP 397 HB3 0.06 -0.05 -0.03 -0.04 2.70 2.64 3i6zA1 HIS 398 H -0.68 0.64 -0.04 -0.55 8.41 7.79 3i6zA1 HIS 398 HA -1.13 0.01 0.42 -0.75 4.63 3.18 3i6zA1 HIS 398 HB2 -2.66 -0.06 0.11 -0.04 3.26 0.60 3i6zA1 HIS 398 HB3 -0.81 0.14 0.17 -0.04 3.20 2.66 3i6zA1 HIS 398 HD2 -0.25 0.10 0.03 -0.04 6.97 6.80 3i6zA1 HIS 398 HE1 0.17 -0.02 0.01 -0.04 7.75 7.87 3i6zA1 ASN 399 H -0.48 0.43 -0.09 -0.55 8.53 7.84 3i6zA1 ASN 399 HA -0.56 0.16 0.68 -0.75 4.76 4.28 3i6zA1 ASN 399 HB2 -1.06 0.10 0.15 -0.04 2.88 2.03 3i6zA1 ASN 399 HB3 -1.76 -0.11 0.09 -0.04 2.79 0.96 3i6zA1 ASN 399 HD21 -0.11 0.14 0.09 -0.04 7.03 7.10 3i6zA1 ASN 399 HD22 -0.39 0.15 0.18 -0.04 7.74 7.64 3i6zA1 VAL 400 H -0.24 0.39 -0.10 -0.55 8.24 7.75 3i6zA1 VAL 400 HA 0.02 0.20 1.07 -0.75 4.13 4.68 3i6zA1 VAL 400 HB 0.01 0.01 0.21 -0.04 2.12 2.31 3i6zA1 VAL 400 HG13 0.17 -0.03 -0.15 -0.04 0.97 0.92 3i6zA1 VAL 400 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.77 3i6zA1 ILE 401 H -0.03 0.50 0.24 -0.55 8.25 8.41 3i6zA1 ILE 401 HA 0.03 -0.01 0.33 -0.75 4.18 3.78 3i6zA1 ILE 401 HB 0.04 0.01 0.12 -0.04 1.89 2.01 3i6zA1 ILE 401 HG12 0.12 -0.06 0.01 -0.04 1.49 1.52 3i6zA1 ILE 401 HG13 0.08 -0.01 0.05 -0.04 1.21 1.29 3i6zA1 ILE 401 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 3i6zA1 ILE 401 HD13 0.19 0.03 -0.03 -0.04 0.88 1.03 3i6zA1 CYS 402 H -0.06 0.61 0.13 -0.55 8.50 8.63 3i6zA1 CYS 402 HA 0.08 0.00 0.44 -0.75 4.58 4.35 3i6zA1 CYS 402 HB2 -0.01 0.30 0.04 -0.04 2.97 3.25 3i6zA1 CYS 402 HB3 0.18 -0.02 -0.01 -0.04 2.97 3.09 3i6zA1 PRO 403 HA 0.01 0.10 0.41 -0.51 4.44 4.45 3i6zA1 PRO 403 HB2 -0.13 -0.00 -0.14 -0.04 2.28 1.97 3i6zA1 PRO 403 HB3 -0.16 0.04 -0.23 -0.04 2.02 1.63 3i6zA1 PRO 403 HG2 -0.28 0.09 -0.16 -0.04 2.03 1.64 3i6zA1 PRO 403 HG3 -0.21 0.10 -0.01 -0.04 2.03 1.86 3i6zA1 PRO 403 HD2 -0.14 -0.13 -0.69 -0.04 3.68 2.68 3i6zA1 PRO 403 HD3 -0.18 0.26 -0.06 -0.04 3.65 3.64 3i6zA1 LEU 404 H -0.01 0.58 -0.28 -0.55 8.37 8.11 3i6zA1 LEU 404 HA 0.03 -0.01 0.33 -0.75 4.35 3.94 3i6zA1 LEU 404 HB2 -0.01 0.00 -0.05 -0.04 1.64 1.55 3i6zA1 LEU 404 HB3 -0.00 0.10 0.05 -0.04 1.64 1.74 3i6zA1 LEU 404 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 3i6zA1 LEU 404 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 3i6zA1 LEU 404 HD23 -0.07 -0.01 -0.27 -0.04 0.89 0.50 3i6zA1 MET 405 H 0.04 0.60 -0.13 -0.55 8.47 8.43 3i6zA1 MET 405 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 3i6zA1 MET 405 HB2 0.08 0.06 0.10 -0.04 2.15 2.36 3i6zA1 MET 405 HB3 0.08 -0.02 -0.03 -0.04 2.03 2.01 3i6zA1 MET 405 HG2 0.01 0.17 -0.02 -0.04 2.63 2.75 3i6zA1 MET 405 HG3 0.02 0.12 -0.09 -0.04 2.56 2.57 3i6zA1 MET 405 HE3 0.08 0.01 -0.04 -0.04 2.10 2.11 3i6zA1 HIS 406 H 0.17 0.53 -0.29 -0.55 8.41 8.27 3i6zA1 HIS 406 HA 0.06 0.02 0.39 -0.75 4.63 4.34 3i6zA1 HIS 406 HB2 0.06 0.03 0.09 -0.04 3.26 3.39 3i6zA1 HIS 406 HB3 0.04 0.11 0.13 -0.04 3.20 3.43 3i6zA1 HIS 406 HD2 0.03 -0.03 -0.13 -0.04 6.97 6.80 3i6zA1 HIS 406 HE1 0.04 0.01 -0.02 -0.04 7.75 7.74 3i6zA1 PHE 407 H 0.20 0.54 -0.16 -0.55 8.34 8.36 3i6zA1 PHE 407 HA -0.12 0.03 0.36 -0.75 4.62 4.14 3i6zA1 PHE 407 HB2 -0.07 -0.08 0.06 -0.04 3.15 3.02 3i6zA1 PHE 407 HB3 -0.09 0.09 0.15 -0.04 3.06 3.17 3i6zA1 PHE 407 HD2 -0.13 -0.01 -0.08 -0.04 7.28 7.01 3i6zA1 PHE 407 HE2 -0.25 0.04 -0.08 -0.04 7.38 7.06 3i6zA1 PHE 407 HZ -0.35 0.09 -0.06 -0.04 7.32 6.96 3i6zA1 VAL 408 H 0.02 0.73 -0.13 -0.55 8.24 8.31 3i6zA1 VAL 408 HA -0.28 0.01 0.34 -0.75 4.13 3.44 3i6zA1 VAL 408 HB -0.17 0.07 0.11 -0.04 2.12 2.09 3i6zA1 VAL 408 HG13 -0.89 -0.02 -0.25 -0.04 0.97 -0.23 3i6zA1 VAL 408 HG23 -0.14 0.03 -0.06 -0.04 0.95 0.74 3i6zA1 ASN 409 H -0.05 0.54 -0.20 -0.55 8.53 8.27 3i6zA1 ASN 409 HA 0.16 0.01 0.50 -0.75 4.76 4.67 3i6zA1 ASN 409 HB2 0.03 0.12 0.14 -0.04 2.88 3.13 3i6zA1 ASN 409 HB3 0.06 -0.02 -0.01 -0.04 2.79 2.79 3i6zA1 ASN 409 HD21 0.22 -0.12 -0.04 -0.04 7.03 7.04 3i6zA1 ASN 409 HD22 0.11 0.33 0.01 -0.04 7.74 8.15 3i6zA1 LYS 410 H -0.19 0.53 -0.13 -0.55 8.42 8.08 3i6zA1 LYS 410 HA -0.02 0.03 0.39 -0.75 4.32 3.97 3i6zA1 LYS 410 HB2 -0.24 0.04 0.13 -0.04 1.87 1.75 3i6zA1 LYS 410 HB3 -0.04 0.08 -0.05 -0.04 1.79 1.73 3i6zA1 LYS 410 HG2 -0.50 0.07 0.05 -0.04 1.46 1.04 3i6zA1 LYS 410 HG3 -0.43 -0.10 -0.07 -0.04 1.46 0.82 3i6zA1 LYS 410 HD2 0.02 0.06 -0.14 -0.04 1.69 1.58 3i6zA1 LYS 410 HD3 -0.03 -0.00 -0.05 -0.04 1.68 1.56 3i6zA1 LYS 410 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3i6zA1 LYS 410 HE3 0.07 -0.04 -0.05 -0.04 2.99 2.92 3i6zA1 TYR 411 H -0.26 0.56 -0.21 -0.55 8.29 7.82 3i6zA1 TYR 411 HA -0.27 0.09 0.34 -0.75 4.56 3.97 3i6zA1 TYR 411 HB2 -1.26 0.06 0.06 -0.04 3.06 1.87 3i6zA1 TYR 411 HB3 -0.50 -0.03 0.09 -0.04 2.98 2.49 3i6zA1 TYR 411 HD2 -0.62 -0.03 -0.18 -0.04 7.15 6.28 3i6zA1 TYR 411 HE2 -0.00 0.10 -0.04 -0.04 6.85 6.87 3i6zA1 THR 412 H 0.04 0.53 -0.08 -0.55 8.28 8.22 3i6zA1 THR 412 HA 0.11 -0.03 0.35 -0.75 4.39 4.07 3i6zA1 THR 412 HB 0.21 0.08 0.06 -0.04 4.32 4.63 3i6zA1 THR 412 HG23 0.18 -0.04 -0.09 -0.04 1.22 1.22 3i6zA1 LYS 413 H 0.02 0.33 -0.51 -0.55 8.42 7.70 3i6zA1 LYS 413 HA -0.12 -0.08 0.43 -0.75 4.32 3.80 3i6zA1 LYS 413 HB2 -0.06 -0.03 0.11 -0.04 1.87 1.84 3i6zA1 LYS 413 HB3 -0.04 0.24 0.08 -0.04 1.79 2.03 3i6zA1 LYS 413 HG2 -0.84 0.05 -0.13 -0.04 1.46 0.49 3i6zA1 LYS 413 HG3 -0.27 -0.11 0.09 -0.04 1.46 1.13 3i6zA1 LYS 413 HD2 -0.21 0.08 -0.00 -0.04 1.69 1.52 3i6zA1 LYS 413 HD3 -0.18 -0.10 0.01 -0.04 1.68 1.38 3i6zA1 LYS 413 HE2 0.03 0.13 0.05 -0.04 2.99 3.16 3i6zA1 LYS 413 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.89 3i6zA1 PHE 414 H 0.11 0.40 -0.13 -0.55 8.34 8.18 3i6zA1 PHE 414 HA -0.09 0.13 0.97 -0.75 4.62 4.88 3i6zA1 PHE 414 HB2 -0.07 0.06 0.08 -0.04 3.15 3.18 3i6zA1 PHE 414 HB3 -0.27 -0.01 0.07 -0.04 3.06 2.81 3i6zA1 PHE 414 HD2 -0.06 0.07 0.04 -0.04 7.28 7.30 3i6zA1 PHE 414 HE2 -0.06 0.01 -0.06 -0.04 7.38 7.23 3i6zA1 PHE 414 HZ -0.07 -0.03 -0.13 -0.04 7.32 7.06 3i6zA1 GLY 415 H -0.12 0.30 0.10 -0.55 8.43 8.16 3i6zA1 GLY 415 HA2 -0.02 0.03 0.49 -0.51 4.01 4.00 3i6zA1 GLY 415 HA3 -0.04 -0.06 0.35 -0.51 4.01 3.75 3i6zA1 ASN 416 H 0.17 0.58 0.21 -0.55 8.53 8.94 3i6zA1 ASN 416 HA 0.05 0.19 0.86 -0.75 4.76 5.10 3i6zA1 ASN 416 HB2 0.06 0.04 -0.09 -0.04 2.88 2.85 3i6zA1 ASN 416 HB3 0.09 -0.04 -0.13 -0.04 2.79 2.67 3i6zA1 ASN 416 HD21 0.02 -0.07 0.07 -0.04 7.03 7.01 3i6zA1 ASN 416 HD22 0.02 0.07 0.07 -0.04 7.74 7.87 3i6zA1 GLY 417 H 0.14 0.07 -0.12 -0.55 8.43 7.97 3i6zA1 GLY 417 HA2 -0.00 -0.05 0.40 -0.51 4.01 3.85 3i6zA1 GLY 417 HA3 0.10 0.23 0.78 -0.51 4.01 4.61 3i6zA1 THR 418 H -0.14 0.21 0.27 -0.55 8.28 8.08 3i6zA1 THR 418 HA -0.04 0.38 1.22 -0.75 4.39 5.20 3i6zA1 THR 418 HB 0.15 0.09 0.20 -0.04 4.32 4.72 3i6zA1 THR 418 HG23 -0.21 -0.02 -0.14 -0.04 1.22 0.81 3i6zA1 TYR 419 H -0.11 0.59 0.42 -0.55 8.29 8.64 3i6zA1 TYR 419 HA -0.03 0.15 0.96 -0.75 4.56 4.89 3i6zA1 TYR 419 HB2 -0.86 -0.02 0.19 -0.04 3.06 2.33 3i6zA1 TYR 419 HB3 -1.64 -0.02 0.01 -0.04 2.98 1.29 3i6zA1 TYR 419 HD2 -0.49 0.09 -0.20 -0.04 7.15 6.51 3i6zA1 TYR 419 HE2 -0.02 0.16 -0.07 -0.04 6.85 6.89 3i6zA1 LEU 420 H 0.57 0.29 0.23 -0.55 8.37 8.90 3i6zA1 LEU 420 HA 0.21 0.41 1.14 -0.75 4.35 5.35 3i6zA1 LEU 420 HB2 -0.08 -0.00 -0.06 -0.04 1.64 1.45 3i6zA1 LEU 420 HB3 0.41 0.11 0.15 -0.04 1.64 2.27 3i6zA1 LEU 420 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 3i6zA1 LEU 420 HD13 -0.15 0.03 -0.03 -0.04 0.93 0.74 3i6zA1 LEU 420 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 3i6zA1 TYR 421 H 0.02 0.44 0.51 -0.55 8.29 8.70 3i6zA1 TYR 421 HA 0.26 0.27 1.10 -0.75 4.56 5.44 3i6zA1 TYR 421 HB2 0.07 -0.03 -0.06 -0.04 3.06 3.00 3i6zA1 TYR 421 HB3 0.18 0.07 -0.19 -0.04 2.98 3.01 3i6zA1 TYR 421 HD2 0.39 0.03 -0.35 -0.04 7.15 7.18 3i6zA1 TYR 421 HE2 0.23 0.01 -0.26 -0.04 6.85 6.79 3i6zA1 PHE 422 H 0.53 0.60 0.26 -0.55 8.34 9.18 3i6zA1 PHE 422 HA 0.20 0.15 0.92 -0.75 4.62 5.13 3i6zA1 PHE 422 HB2 0.14 0.02 -0.13 -0.04 3.15 3.14 3i6zA1 PHE 422 HB3 0.40 -0.02 0.11 -0.04 3.06 3.52 3i6zA1 PHE 422 HD2 0.10 -0.02 -0.09 -0.04 7.28 7.23 3i6zA1 PHE 422 HE2 0.07 0.02 -0.12 -0.04 7.38 7.31 3i6zA1 PHE 422 HZ 0.08 0.02 -0.03 -0.04 7.32 7.36 3i6zA1 PHE 423 H 0.34 0.67 0.25 -0.55 8.34 9.05 3i6zA1 PHE 423 HA 0.03 0.16 0.80 -0.75 4.62 4.86 3i6zA1 PHE 423 HB2 0.19 0.04 0.03 -0.04 3.15 3.37 3i6zA1 PHE 423 HB3 0.15 -0.05 0.14 -0.04 3.06 3.26 3i6zA1 PHE 423 HD2 -0.04 -0.03 -0.07 -0.04 7.28 7.10 3i6zA1 PHE 423 HE2 -0.22 0.05 -0.10 -0.04 7.38 7.08 3i6zA1 PHE 423 HZ -0.55 0.04 0.01 -0.04 7.32 6.78 3i6zA1 ASN 424 H -0.42 0.44 0.27 -0.55 8.53 8.27 3i6zA1 ASN 424 HA -0.28 0.06 0.91 -0.75 4.76 4.70 3i6zA1 ASN 424 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.97 3i6zA1 ASN 424 HB3 -0.37 0.03 -0.19 -0.04 2.79 2.21 3i6zA1 ASN 424 HD21 0.19 0.02 -0.04 -0.04 7.03 7.17 3i6zA1 ASN 424 HD22 0.29 0.00 -0.02 -0.04 7.74 7.98 3i6zA1 HIS 425 H -1.16 0.17 0.05 -0.55 8.41 6.92 3i6zA1 HIS 425 HA -0.23 0.20 0.96 -0.75 4.63 4.80 3i6zA1 HIS 425 HB2 -0.44 -0.07 0.13 -0.04 3.26 2.84 3i6zA1 HIS 425 HB3 -0.84 0.02 0.12 -0.04 3.20 2.45 3i6zA1 HIS 425 HD2 -0.09 -0.03 -0.28 -0.04 6.97 6.53 3i6zA1 HIS 425 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 3i6zA1 ARG 426 H -0.43 0.21 0.10 -0.55 8.46 7.79 3i6zA1 ARG 426 HA -0.08 0.10 0.71 -0.75 4.34 4.32 3i6zA1 ARG 426 HB2 -0.10 -0.04 -0.07 -0.04 1.90 1.64 3i6zA1 ARG 426 HB3 -0.16 -0.01 0.08 -0.04 1.80 1.68 3i6zA1 ARG 426 HG2 -0.06 0.15 -0.25 -0.04 1.67 1.47 3i6zA1 ARG 426 HG3 -0.04 0.02 -0.03 -0.04 1.67 1.58 3i6zA1 ARG 426 HD2 -0.05 -0.10 -0.08 -0.04 3.22 2.95 3i6zA1 ARG 426 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 3i6zA1 ALA 427 H 0.15 0.16 0.12 -0.55 8.40 8.29 3i6zA1 ALA 427 HA 0.38 -0.02 0.39 -0.75 4.34 4.33 3i6zA1 ALA 427 HB3 0.42 0.02 0.06 -0.04 1.41 1.87 3i6zA1 SER 428 H 0.24 0.05 0.21 -0.55 8.46 8.42 3i6zA1 SER 428 HA 0.02 0.13 0.40 -0.75 4.49 4.29 3i6zA1 SER 428 HB2 0.04 0.08 0.10 -0.04 3.95 4.12 3i6zA1 SER 428 HB3 0.11 -0.05 0.18 -0.04 3.93 4.13 3i6zA1 ASN 429 H -0.04 -0.06 -0.29 -0.55 8.53 7.59 3i6zA1 ASN 429 HA -0.09 0.26 0.79 -0.75 4.76 4.96 3i6zA1 ASN 429 HB2 -0.23 0.02 0.13 -0.04 2.88 2.75 3i6zA1 ASN 429 HB3 -0.23 0.18 0.02 -0.04 2.79 2.72 3i6zA1 ASN 429 HD21 -2.52 -0.13 -0.17 -0.04 7.03 4.17 3i6zA1 ASN 429 HD22 -0.78 0.37 -0.17 -0.04 7.74 7.11 3i6zA1 LEU 430 H -0.02 0.40 -0.41 -0.55 8.37 7.79 3i6zA1 LEU 430 HA -0.04 -0.06 0.38 -0.75 4.35 3.88 3i6zA1 LEU 430 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 3i6zA1 LEU 430 HB3 -0.03 0.12 0.00 -0.04 1.64 1.70 3i6zA1 LEU 430 HG -0.02 -0.24 0.01 -0.04 1.64 1.35 3i6zA1 LEU 430 HD13 -0.14 -0.03 0.05 -0.04 0.93 0.77 3i6zA1 LEU 430 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.73 3i6zA1 VAL 431 H -0.19 0.02 0.19 -0.55 8.24 7.71 3i6zA1 VAL 431 HA -0.11 0.26 0.67 -0.75 4.13 4.19 3i6zA1 VAL 431 HB -0.23 -0.02 0.12 -0.04 2.12 1.95 3i6zA1 VAL 431 HG13 -0.23 0.04 0.01 -0.04 0.97 0.74 3i6zA1 VAL 431 HG23 -0.83 -0.05 -0.02 -0.04 0.95 -0.00 3i6zA1 TRP 432 H -0.04 -0.06 -0.09 -0.55 7.97 7.23 3i6zA1 TRP 432 HA -0.02 0.10 0.54 -0.75 4.62 4.49 3i6zA1 TRP 432 HB2 -0.35 -0.02 0.00 -0.04 3.23 2.82 3i6zA1 TRP 432 HB3 -0.38 0.07 0.02 -0.04 3.23 2.90 3i6zA1 TRP 432 HD1 -0.65 -0.03 0.01 -0.04 7.22 6.51 3i6zA1 TRP 432 HE1 0.24 0.16 -0.01 -0.04 10.20 10.55 3i6zA1 TRP 432 HE3 -0.23 0.11 0.04 -0.04 7.59 7.46 3i6zA1 TRP 432 HZ2 0.58 0.15 -0.57 -0.04 7.44 7.56 3i6zA1 TRP 432 HZ3 -0.37 0.02 -0.05 -0.04 7.13 6.69 3i6zA1 TRP 432 HH2 0.70 -0.01 -0.12 -0.04 7.19 7.72 3i6zA1 PRO 433 HA -0.00 0.11 0.41 -0.51 4.44 4.45 3i6zA1 PRO 433 HB2 0.11 -0.14 0.05 -0.04 2.28 2.26 3i6zA1 PRO 433 HB3 0.08 0.20 0.18 -0.04 2.02 2.44 3i6zA1 PRO 433 HG2 -0.80 -0.17 0.02 -0.04 2.03 1.04 3i6zA1 PRO 433 HG3 0.05 0.21 0.17 -0.04 2.03 2.42 3i6zA1 PRO 433 HD2 0.21 -0.03 0.21 -0.04 3.68 4.03 3i6zA1 PRO 433 HD3 0.06 0.22 0.25 -0.04 3.65 4.15 3i6zA1 GLU 434 H 0.03 0.16 0.14 -0.55 8.60 8.38 3i6zA1 GLU 434 HA -0.03 0.13 0.35 -0.75 4.29 3.99 3i6zA1 GLU 434 HB2 0.09 -0.03 0.06 -0.04 2.09 2.17 3i6zA1 GLU 434 HB3 0.05 0.00 0.01 -0.04 1.99 2.01 3i6zA1 GLU 434 HG2 0.03 0.01 0.09 -0.04 2.34 2.42 3i6zA1 GLU 434 HG3 0.03 0.00 0.03 -0.04 2.34 2.37 3i6zA1 TRP 435 H 0.24 0.11 -0.17 -0.55 7.97 7.60 3i6zA1 TRP 435 HA 0.04 0.06 0.38 -0.75 4.62 4.35 3i6zA1 TRP 435 HB2 0.07 0.04 0.05 -0.04 3.23 3.35 3i6zA1 TRP 435 HB3 0.04 -0.03 0.10 -0.04 3.23 3.30 3i6zA1 TRP 435 HD1 0.04 -0.03 0.03 -0.04 7.22 7.22 3i6zA1 TRP 435 HE1 0.07 0.25 0.07 -0.04 10.20 10.55 3i6zA1 TRP 435 HE3 0.15 -0.03 -0.34 -0.04 7.59 7.33 3i6zA1 TRP 435 HZ2 0.16 -0.01 -0.19 -0.04 7.44 7.35 3i6zA1 TRP 435 HZ3 0.10 -0.07 -0.09 -0.04 7.13 7.02 3i6zA1 TRP 435 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.06 3i6zA1 MET 436 H -0.66 0.32 -0.52 -0.55 8.47 7.05 3i6zA1 MET 436 HA -0.48 0.03 0.34 -0.75 4.52 3.66 3i6zA1 MET 436 HB2 -0.61 0.19 -0.08 -0.04 2.15 1.61 3i6zA1 MET 436 HB3 -0.68 -0.14 -0.06 -0.04 2.03 1.11 3i6zA1 MET 436 HG2 -2.03 -0.01 -0.14 -0.04 2.63 0.41 3i6zA1 MET 436 HG3 -2.33 -0.01 -0.11 -0.04 2.56 0.07 3i6zA1 MET 436 HE3 -1.11 0.00 -0.20 -0.04 2.10 0.75 3i6zA1 GLY 437 H -0.11 0.40 -0.38 -0.55 8.43 7.80 3i6zA1 GLY 437 HA2 -0.02 0.08 0.24 -0.51 4.01 3.79 3i6zA1 GLY 437 HA3 0.00 -0.03 0.27 -0.51 4.01 3.74 3i6zA1 VAL 438 H 0.02 0.12 0.06 -0.55 8.24 7.90 3i6zA1 VAL 438 HA 0.07 0.13 0.63 -0.75 4.13 4.21 3i6zA1 VAL 438 HB 0.04 -0.22 0.23 -0.04 2.12 2.13 3i6zA1 VAL 438 HG13 0.20 0.05 -0.15 -0.04 0.97 1.04 3i6zA1 VAL 438 HG23 -0.06 0.01 -0.32 -0.04 0.95 0.54 3i6zA1 ILE 439 H 0.00 0.25 -0.03 -0.55 8.25 7.92 3i6zA1 ILE 439 HA 0.04 0.25 0.36 -0.75 4.18 4.07 3i6zA1 ILE 439 HB -0.20 -0.05 -0.02 -0.04 1.89 1.58 3i6zA1 ILE 439 HG12 -0.44 0.03 -0.15 -0.04 1.49 0.90 3i6zA1 ILE 439 HG13 -0.25 0.17 -0.33 -0.04 1.21 0.76 3i6zA1 ILE 439 HG23 -0.33 0.05 -0.05 -0.04 0.93 0.57 3i6zA1 ILE 439 HD13 -0.81 -0.00 -0.09 -0.04 0.88 -0.06 3i6zA1 HIS 440 H 0.27 0.20 0.17 -0.55 8.41 8.49 3i6zA1 HIS 440 HA 0.19 -0.04 0.49 -0.75 4.63 4.51 3i6zA1 HIS 440 HB2 0.27 0.23 0.32 -0.04 3.26 4.05 3i6zA1 HIS 440 HB3 0.20 -0.02 0.19 -0.04 3.20 3.52 3i6zA1 HIS 440 HD2 -0.06 -0.01 -0.01 -0.04 6.97 6.84 3i6zA1 HIS 440 HE1 0.17 0.29 0.23 -0.04 7.75 8.39 3i6zA1 GLY 441 H -0.01 0.08 0.20 -0.55 8.43 8.16 3i6zA1 GLY 441 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.81 3i6zA1 GLY 441 HA3 -0.13 0.25 0.65 -0.51 4.01 4.28 3i6zA1 TYR 442 H 0.38 0.63 -0.21 -0.55 8.29 8.54 3i6zA1 TYR 442 HA 0.30 0.20 0.68 -0.75 4.56 4.98 3i6zA1 TYR 442 HB2 0.22 0.12 0.05 -0.04 3.06 3.41 3i6zA1 TYR 442 HB3 0.29 -0.03 0.16 -0.04 2.98 3.36 3i6zA1 TYR 442 HD2 0.22 0.01 -0.21 -0.04 7.15 7.13 3i6zA1 TYR 442 HE2 0.31 0.04 -0.05 -0.04 6.85 7.11 3i6zA1 GLU 443 H 0.03 0.06 -0.31 -0.55 8.60 7.84 3i6zA1 GLU 443 HA -0.48 0.19 0.72 -0.75 4.29 3.97 3i6zA1 GLU 443 HB2 -1.45 0.06 0.03 -0.04 2.09 0.69 3i6zA1 GLU 443 HB3 -0.77 -0.03 -0.03 -0.04 1.99 1.13 3i6zA1 GLU 443 HG2 -0.07 0.06 -0.41 -0.04 2.34 1.87 3i6zA1 GLU 443 HG3 -0.01 0.05 -0.15 -0.04 2.34 2.19 3i6zA1 ILE 444 H 0.09 0.23 -0.17 -0.55 8.25 7.85 3i6zA1 ILE 444 HA 0.14 0.08 0.26 -0.75 4.18 3.91 3i6zA1 ILE 444 HB 0.15 0.11 0.12 -0.04 1.89 2.23 3i6zA1 ILE 444 HG12 0.44 0.01 -0.02 -0.04 1.49 1.88 3i6zA1 ILE 444 HG13 0.23 -0.18 0.04 -0.04 1.21 1.26 3i6zA1 ILE 444 HG23 0.09 0.04 -0.17 -0.04 0.93 0.84 3i6zA1 ILE 444 HD13 0.57 0.02 0.04 -0.04 0.88 1.46 3i6zA1 GLU 445 H 0.02 0.13 -0.25 -0.55 8.60 7.95 3i6zA1 GLU 445 HA -0.11 0.18 0.35 -0.75 4.29 3.96 3i6zA1 GLU 445 HB2 -0.19 0.00 -0.02 -0.04 2.09 1.84 3i6zA1 GLU 445 HB3 -0.09 0.04 0.04 -0.04 1.99 1.93 3i6zA1 GLU 445 HG2 0.15 -0.05 -0.15 -0.04 2.34 2.25 3i6zA1 GLU 445 HG3 -0.21 -0.00 -0.17 -0.04 2.34 1.91 3i6zA1 PHE 446 H 0.12 0.21 -0.56 -0.55 8.34 7.56 3i6zA1 PHE 446 HA -0.21 0.05 0.54 -0.75 4.62 4.24 3i6zA1 PHE 446 HB2 -0.20 0.12 0.08 -0.04 3.15 3.10 3i6zA1 PHE 446 HB3 -0.15 0.03 -0.09 -0.04 3.06 2.81 3i6zA1 PHE 446 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 3i6zA1 PHE 446 HE2 0.14 -0.01 0.02 -0.04 7.38 7.49 3i6zA1 PHE 446 HZ 0.32 -0.12 -0.04 -0.04 7.32 7.44 3i6zA1 VAL 447 H -0.08 0.38 -0.05 -0.55 8.24 7.94 3i6zA1 VAL 447 HA -0.52 0.04 0.34 -0.75 4.13 3.24 3i6zA1 VAL 447 HB -0.01 0.05 0.09 -0.04 2.12 2.22 3i6zA1 VAL 447 HG13 -0.28 0.01 -0.22 -0.04 0.97 0.43 3i6zA1 VAL 447 HG23 -0.58 -0.01 -0.11 -0.04 0.95 0.21 3i6zA1 PHE 448 H 0.08 0.45 -0.24 -0.55 8.34 8.07 3i6zA1 PHE 448 HA -0.13 0.18 0.66 -0.75 4.62 4.58 3i6zA1 PHE 448 HB2 -0.19 0.03 0.04 -0.04 3.15 2.99 3i6zA1 PHE 448 HB3 -0.14 0.01 0.01 -0.04 3.06 2.91 3i6zA1 PHE 448 HD2 -0.30 0.07 -0.28 -0.04 7.28 6.73 3i6zA1 PHE 448 HE2 -1.25 -0.02 -0.16 -0.04 7.38 5.90 3i6zA1 PHE 448 HZ -2.00 -0.03 -0.10 -0.04 7.32 5.16 3i6zA1 GLY 449 H -0.15 0.28 -0.65 -0.55 8.43 7.36 3i6zA1 GLY 449 HA2 -0.21 0.02 0.20 -0.51 4.01 3.51 3i6zA1 GLY 449 HA3 -0.13 0.06 0.24 -0.51 4.01 3.68 3i6zA1 LEU 450 H -0.28 0.39 -0.13 -0.55 8.37 7.80 3i6zA1 LEU 450 HA -0.53 0.06 0.36 -0.75 4.35 3.49 3i6zA1 LEU 450 HB2 -0.33 0.03 0.07 -0.04 1.64 1.38 3i6zA1 LEU 450 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.39 3i6zA1 LEU 450 HG -0.14 -0.09 -0.01 -0.04 1.64 1.35 3i6zA1 LEU 450 HD13 -0.13 0.02 -0.02 -0.04 0.93 0.76 3i6zA1 LEU 450 HD23 -0.11 0.04 -0.07 -0.04 0.89 0.71 3i6zA1 PRO 451 HA -0.53 0.07 0.30 -0.51 4.44 3.76 3i6zA1 PRO 451 HB2 -0.44 0.08 -0.18 -0.04 2.28 1.70 3i6zA1 PRO 451 HB3 -0.62 -0.12 -0.24 -0.04 2.02 1.00 3i6zA1 PRO 451 HG2 -1.45 0.03 -0.10 -0.04 2.03 0.47 3i6zA1 PRO 451 HG3 -2.47 -0.03 -0.14 -0.04 2.03 -0.66 3i6zA1 PRO 451 HD2 -0.56 0.10 -0.13 -0.04 3.68 3.05 3i6zA1 PRO 451 HD3 -0.79 0.20 -0.06 -0.04 3.65 2.96 3i6zA1 LEU 452 H -0.33 0.53 -0.50 -0.55 8.37 7.53 3i6zA1 LEU 452 HA -0.11 0.04 0.49 -0.75 4.35 4.02 3i6zA1 LEU 452 HB2 -0.18 0.04 -0.05 -0.04 1.64 1.41 3i6zA1 LEU 452 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.60 3i6zA1 LEU 452 HG -0.17 0.19 0.06 -0.04 1.64 1.67 3i6zA1 LEU 452 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 3i6zA1 LEU 452 HD23 -0.14 -0.06 -0.10 -0.04 0.89 0.55 3i6zA1 VAL 453 H -0.24 0.54 -0.30 -0.55 8.24 7.69 3i6zA1 VAL 453 HA -0.08 0.07 0.70 -0.75 4.13 4.06 3i6zA1 VAL 453 HB -0.15 0.13 0.20 -0.04 2.12 2.26 3i6zA1 VAL 453 HG13 -0.03 -0.06 -0.10 -0.04 0.97 0.74 3i6zA1 VAL 453 HG23 -0.40 0.02 0.00 -0.04 0.95 0.53 3i6zA1 LYS 454 H -0.03 0.24 0.13 -0.55 8.42 8.21 3i6zA1 LYS 454 HA -0.01 0.10 0.26 -0.75 4.32 3.91 3i6zA1 LYS 454 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 3i6zA1 LYS 454 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.80 3i6zA1 LYS 454 HG2 -0.02 -0.00 -0.28 -0.04 1.46 1.12 3i6zA1 LYS 454 HG3 -0.01 0.01 0.02 -0.04 1.46 1.43 3i6zA1 LYS 454 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 3i6zA1 LYS 454 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 3i6zA1 LYS 454 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3i6zA1 LYS 454 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3i6zA1 GLU 455 H -0.02 0.09 -0.16 -0.55 8.60 7.96 3i6zA1 GLU 455 HA -0.03 0.07 0.35 -0.75 4.29 3.92 3i6zA1 GLU 455 HB2 -0.03 0.04 -0.06 -0.04 2.09 1.99 3i6zA1 GLU 455 HB3 -0.03 0.03 0.10 -0.04 1.99 2.04 3i6zA1 GLU 455 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3i6zA1 GLU 455 HG3 -0.02 -0.00 0.03 -0.04 2.34 2.31 3i6zA1 LEU 456 H -0.02 0.58 -0.54 -0.55 8.37 7.85 3i6zA1 LEU 456 HA -0.09 0.13 0.63 -0.75 4.35 4.26 3i6zA1 LEU 456 HB2 0.10 0.20 0.02 -0.04 1.64 1.92 3i6zA1 LEU 456 HB3 -0.04 -0.09 0.05 -0.04 1.64 1.52 3i6zA1 LEU 456 HG -0.04 -0.08 -0.09 -0.04 1.64 1.39 3i6zA1 LEU 456 HD13 -0.04 0.04 0.00 -0.04 0.93 0.89 3i6zA1 LEU 456 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 3i6zA1 ASN 457 H -0.05 0.51 -0.26 -0.55 8.53 8.18 3i6zA1 ASN 457 HA -0.05 0.08 0.30 -0.75 4.76 4.33 3i6zA1 ASN 457 HB2 -0.19 0.19 -0.12 -0.04 2.88 2.72 3i6zA1 ASN 457 HB3 -0.11 -0.09 0.16 -0.04 2.79 2.71 3i6zA1 ASN 457 HD21 -0.08 -0.02 -0.05 -0.04 7.03 6.84 3i6zA1 ASN 457 HD22 -0.11 -0.01 -0.10 -0.04 7.74 7.48 3i6zA1 TYR 458 H 0.10 0.16 -0.13 -0.55 8.29 7.87 3i6zA1 TYR 458 HA -0.00 0.04 0.70 -0.75 4.56 4.54 3i6zA1 TYR 458 HB2 -0.08 0.18 0.00 -0.04 3.06 3.12 3i6zA1 TYR 458 HB3 -0.03 -0.12 0.04 -0.04 2.98 2.83 3i6zA1 TYR 458 HD2 -0.06 -0.02 -0.11 -0.04 7.15 6.92 3i6zA1 TYR 458 HE2 -0.14 -0.02 -0.17 -0.04 6.85 6.47 3i6zA1 THR 459 H 0.20 -0.02 0.16 -0.55 8.28 8.07 3i6zA1 THR 459 HA 0.06 0.26 0.60 -0.75 4.39 4.55 3i6zA1 THR 459 HB 0.06 -0.01 0.18 -0.04 4.32 4.50 3i6zA1 THR 459 HG23 0.08 0.05 0.06 -0.04 1.22 1.37 3i6zA1 ALA 460 H 0.03 0.21 0.17 -0.55 8.40 8.27 3i6zA1 ALA 460 HA 0.01 0.18 0.40 -0.75 4.34 4.18 3i6zA1 ALA 460 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 3i6zA1 GLU 461 H 0.03 0.07 -0.13 -0.55 8.60 8.03 3i6zA1 GLU 461 HA -0.01 0.20 0.56 -0.75 4.29 4.29 3i6zA1 GLU 461 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.03 3i6zA1 GLU 461 HB3 -0.00 0.12 0.09 -0.04 1.99 2.16 3i6zA1 GLU 461 HG2 0.05 -0.14 0.04 -0.04 2.34 2.25 3i6zA1 GLU 461 HG3 0.03 0.08 0.02 -0.04 2.34 2.43 3i6zA1 GLU 462 H 0.07 0.09 -0.33 -0.55 8.60 7.88 3i6zA1 GLU 462 HA 0.08 0.06 0.45 -0.75 4.29 4.12 3i6zA1 GLU 462 HB2 0.20 0.11 0.11 -0.04 2.09 2.48 3i6zA1 GLU 462 HB3 0.29 0.04 0.01 -0.04 1.99 2.29 3i6zA1 GLU 462 HG2 0.25 0.05 -0.00 -0.04 2.34 2.59 3i6zA1 GLU 462 HG3 0.17 -0.05 0.02 -0.04 2.34 2.44 3i6zA1 GLU 463 H 0.01 0.36 -0.32 -0.55 8.60 8.11 3i6zA1 GLU 463 HA -0.13 0.01 0.26 -0.75 4.29 3.68 3i6zA1 GLU 463 HB2 -0.05 0.21 -0.06 -0.04 2.09 2.14 3i6zA1 GLU 463 HB3 -0.02 0.08 0.07 -0.04 1.99 2.07 3i6zA1 GLU 463 HG2 -0.05 -0.01 -0.39 -0.04 2.34 1.84 3i6zA1 GLU 463 HG3 -0.08 -0.05 -0.13 -0.04 2.34 2.03 3i6zA1 ALA 464 H -0.02 0.30 -0.30 -0.55 8.40 7.84 3i6zA1 ALA 464 HA -0.04 0.07 0.38 -0.75 4.34 4.00 3i6zA1 ALA 464 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 3i6zA1 LEU 465 H -0.02 0.48 -0.22 -0.55 8.37 8.06 3i6zA1 LEU 465 HA -0.05 0.07 0.36 -0.75 4.35 3.97 3i6zA1 LEU 465 HB2 -0.14 0.01 -0.02 -0.04 1.64 1.45 3i6zA1 LEU 465 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 3i6zA1 LEU 465 HG -0.14 0.01 -0.29 -0.04 1.64 1.18 3i6zA1 LEU 465 HD13 -0.08 0.04 -0.14 -0.04 0.93 0.71 3i6zA1 LEU 465 HD23 -0.60 -0.05 -0.17 -0.04 0.89 0.03 3i6zA1 SER 466 H 0.09 0.53 -0.25 -0.55 8.46 8.29 3i6zA1 SER 466 HA 0.08 -0.01 0.37 -0.75 4.49 4.16 3i6zA1 SER 466 HB2 -0.15 -0.04 0.12 -0.04 3.95 3.83 3i6zA1 SER 466 HB3 -0.12 0.12 0.11 -0.04 3.93 4.00 3i6zA1 ARG 467 H -0.06 0.57 -0.17 -0.55 8.46 8.25 3i6zA1 ARG 467 HA -0.07 0.04 0.33 -0.75 4.34 3.89 3i6zA1 ARG 467 HB2 -0.06 0.06 0.14 -0.04 1.90 1.99 3i6zA1 ARG 467 HB3 -0.07 -0.01 -0.03 -0.04 1.80 1.65 3i6zA1 ARG 467 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 3i6zA1 ARG 467 HG3 -0.07 0.04 0.02 -0.04 1.67 1.61 3i6zA1 ARG 467 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.01 3i6zA1 ARG 467 HD3 -0.06 0.01 -0.03 -0.04 3.22 3.11 3i6zA1 ARG 468 H -0.09 0.54 -0.19 -0.55 8.46 8.17 3i6zA1 ARG 468 HA -0.20 0.03 0.41 -0.75 4.34 3.83 3i6zA1 ARG 468 HB2 -0.11 0.12 0.18 -0.04 1.90 2.04 3i6zA1 ARG 468 HB3 -0.32 -0.05 -0.08 -0.04 1.80 1.31 3i6zA1 ARG 468 HG2 -0.17 -0.03 0.02 -0.04 1.67 1.45 3i6zA1 ARG 468 HG3 -0.10 0.04 0.03 -0.04 1.67 1.60 3i6zA1 ARG 468 HD2 -0.03 -0.05 -0.04 -0.04 3.22 3.06 3i6zA1 ARG 468 HD3 -0.05 -0.01 -0.07 -0.04 3.22 3.05 3i6zA1 ILE 469 H -0.10 0.63 -0.08 -0.55 8.25 8.15 3i6zA1 ILE 469 HA 0.19 -0.02 0.43 -0.75 4.18 4.02 3i6zA1 ILE 469 HB -0.20 0.16 0.07 -0.04 1.89 1.88 3i6zA1 ILE 469 HG12 -0.02 -0.05 -0.04 -0.04 1.49 1.32 3i6zA1 ILE 469 HG13 -0.01 0.09 0.00 -0.04 1.21 1.25 3i6zA1 ILE 469 HG23 -1.14 -0.02 -0.22 -0.04 0.93 -0.50 3i6zA1 ILE 469 HD13 -0.06 -0.05 -0.16 -0.04 0.88 0.58 3i6zA1 MET 470 H -0.14 0.78 -0.04 -0.55 8.47 8.53 3i6zA1 MET 470 HA -0.16 0.00 0.38 -0.75 4.52 3.99 3i6zA1 MET 470 HB2 -0.06 0.08 0.10 -0.04 2.15 2.23 3i6zA1 MET 470 HB3 -0.05 -0.03 -0.05 -0.04 2.03 1.86 3i6zA1 MET 470 HG2 -0.21 0.21 0.05 -0.04 2.63 2.65 3i6zA1 MET 470 HG3 -0.15 0.14 0.01 -0.04 2.56 2.51 3i6zA1 MET 470 HE3 -0.07 -0.00 -0.17 -0.04 2.10 1.81 3i6zA1 HIS 471 H 0.05 0.49 -0.28 -0.55 8.41 8.12 3i6zA1 HIS 471 HA 0.03 0.06 0.48 -0.75 4.63 4.45 3i6zA1 HIS 471 HB2 -0.06 0.07 0.10 -0.04 3.26 3.33 3i6zA1 HIS 471 HB3 -0.10 0.02 0.09 -0.04 3.20 3.17 3i6zA1 HIS 471 HD2 0.01 -0.05 -0.04 -0.04 6.97 6.84 3i6zA1 HIS 471 HE1 0.01 0.05 0.01 -0.04 7.75 7.77 3i6zA1 TYR 472 H 0.17 0.49 -0.14 -0.55 8.29 8.26 3i6zA1 TYR 472 HA 0.14 0.22 0.53 -0.75 4.56 4.69 3i6zA1 TYR 472 HB2 0.69 0.08 0.20 -0.04 3.06 3.99 3i6zA1 TYR 472 HB3 0.58 -0.10 -0.06 -0.04 2.98 3.36 3i6zA1 TYR 472 HD2 0.35 0.08 -0.06 -0.04 7.15 7.48 3i6zA1 TYR 472 HE2 0.16 -0.05 -0.07 -0.04 6.85 6.85 3i6zA1 TRP 473 H 0.73 0.70 -0.04 -0.55 7.97 8.81 3i6zA1 TRP 473 HA 0.04 -0.03 0.29 -0.75 4.62 4.18 3i6zA1 TRP 473 HB2 -0.03 0.14 0.12 -0.04 3.23 3.42 3i6zA1 TRP 473 HB3 -0.15 0.01 -0.11 -0.04 3.23 2.94 3i6zA1 TRP 473 HD1 -0.13 0.03 -0.13 -0.04 7.22 6.96 3i6zA1 TRP 473 HE1 0.31 -0.09 -0.16 -0.04 10.20 10.22 3i6zA1 TRP 473 HE3 0.26 0.02 -0.03 -0.04 7.59 7.81 3i6zA1 TRP 473 HZ2 0.01 -0.11 -0.17 -0.04 7.44 7.13 3i6zA1 TRP 473 HZ3 0.41 -0.01 -0.09 -0.04 7.13 7.39 3i6zA1 TRP 473 HH2 -0.69 -0.09 -0.16 -0.04 7.19 6.21 3i6zA1 ALA 474 H 0.16 0.62 -0.13 -0.55 8.40 8.51 3i6zA1 ALA 474 HA 0.02 0.01 0.35 -0.75 4.34 3.96 3i6zA1 ALA 474 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 3i6zA1 THR 475 H -0.09 0.58 -0.17 -0.55 8.28 8.06 3i6zA1 THR 475 HA -0.11 0.01 0.43 -0.75 4.39 3.98 3i6zA1 THR 475 HB -0.09 0.11 0.14 -0.04 4.32 4.45 3i6zA1 THR 475 HG23 -0.07 0.03 -0.22 -0.04 1.22 0.92 3i6zA1 PHE 476 H 0.09 0.53 -0.36 -0.55 8.34 8.05 3i6zA1 PHE 476 HA -0.19 -0.13 0.04 -0.75 4.62 3.59 3i6zA1 PHE 476 HB2 -0.34 -0.07 -0.13 -0.04 3.15 2.58 3i6zA1 PHE 476 HB3 -0.21 0.19 0.04 -0.04 3.06 3.04 3i6zA1 PHE 476 HD2 -0.30 0.00 -0.38 -0.04 7.28 6.56 3i6zA1 PHE 476 HE2 -0.03 0.06 -0.29 -0.04 7.38 7.08 3i6zA1 PHE 476 HZ -0.02 0.06 -0.68 -0.04 7.32 6.64 3i6zA1 ALA 477 H 0.03 0.52 -0.19 -0.55 8.40 8.22 3i6zA1 ALA 477 HA -0.19 -0.04 0.23 -0.75 4.34 3.58 3i6zA1 ALA 477 HB3 -0.03 0.03 0.01 -0.04 1.41 1.37 3i6zA1 LYS 478 H -0.09 0.44 -0.37 -0.55 8.42 7.85 3i6zA1 LYS 478 HA -0.07 0.04 0.46 -0.75 4.32 4.00 3i6zA1 LYS 478 HB2 -0.04 0.00 0.12 -0.04 1.87 1.91 3i6zA1 LYS 478 HB3 -0.06 0.07 0.18 -0.04 1.79 1.94 3i6zA1 LYS 478 HG2 -0.04 -0.00 -0.16 -0.04 1.46 1.22 3i6zA1 LYS 478 HG3 -0.02 -0.06 0.08 -0.04 1.46 1.42 3i6zA1 LYS 478 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 3i6zA1 LYS 478 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 3i6zA1 LYS 478 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 3i6zA1 LYS 478 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 3i6zA1 THR 479 H -0.16 0.52 0.01 -0.55 8.28 8.10 3i6zA1 THR 479 HA -0.10 0.24 1.09 -0.75 4.39 4.88 3i6zA1 THR 479 HB -0.06 -0.08 0.08 -0.04 4.32 4.21 3i6zA1 THR 479 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.05 3i6zA1 GLY 480 H -0.42 0.61 0.12 -0.55 8.43 8.19 3i6zA1 GLY 480 HA2 -0.78 0.02 0.27 -0.51 4.01 3.01 3i6zA1 GLY 480 HA3 -0.20 0.12 0.69 -0.51 4.01 4.11 3i6zA1 ASN 481 H -0.17 0.22 -0.12 -0.55 8.53 7.91 3i6zA1 ASN 481 HA -0.29 0.12 0.64 -0.75 4.76 4.47 3i6zA1 ASN 481 HB2 -0.00 0.09 -0.28 -0.04 2.88 2.65 3i6zA1 ASN 481 HB3 -0.06 0.06 -0.05 -0.04 2.79 2.69 3i6zA1 ASN 481 HD21 0.06 -0.08 -0.05 -0.04 7.03 6.92 3i6zA1 ASN 481 HD22 0.04 0.04 -0.06 -0.04 7.74 7.72 3i6zA1 PRO 482 HA -0.04 0.17 0.43 -0.51 4.44 4.49 3i6zA1 PRO 482 HB2 -0.15 -0.06 -0.00 -0.04 2.28 2.02 3i6zA1 PRO 482 HB3 -0.51 0.04 0.01 -0.04 2.02 1.52 3i6zA1 PRO 482 HG2 -0.68 0.01 -0.00 -0.04 2.03 1.31 3i6zA1 PRO 482 HG3 -1.83 -0.00 -0.02 -0.04 2.03 0.14 3i6zA1 PRO 482 HD2 -1.71 0.12 0.13 -0.04 3.68 2.19 3i6zA1 PRO 482 HD3 -1.30 0.15 0.02 -0.04 3.65 2.47 3i6zA1 ASN 483 H -0.15 0.06 -0.34 -0.55 8.53 7.55 3i6zA1 ASN 483 HA 0.18 0.04 0.54 -0.75 4.76 4.76 3i6zA1 ASN 483 HB2 0.03 0.02 -0.07 -0.04 2.88 2.81 3i6zA1 ASN 483 HB3 0.09 0.05 -0.11 -0.04 2.79 2.79 3i6zA1 ASN 483 HD21 0.15 0.57 0.11 -0.04 7.03 7.82 3i6zA1 ASN 483 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 3i6zA1 GLU 484 H 0.14 0.05 0.09 -0.55 8.60 8.33 3i6zA1 GLU 484 HA 0.07 0.19 0.45 -0.75 4.29 4.24 3i6zA1 GLU 484 HB2 0.19 0.02 0.10 -0.04 2.09 2.35 3i6zA1 GLU 484 HB3 0.12 -0.17 0.08 -0.04 1.99 1.98 3i6zA1 GLU 484 HG2 0.12 -0.10 -0.03 -0.04 2.34 2.28 3i6zA1 GLU 484 HG3 0.10 0.17 -0.14 -0.04 2.34 2.43 3i6zA1 PRO 485 HA -0.11 -0.01 0.47 -0.51 4.44 4.28 3i6zA1 PRO 485 HB2 -0.20 -0.00 0.00 -0.04 2.28 2.04 3i6zA1 PRO 485 HB3 -0.09 0.07 0.09 -0.04 2.02 2.05 3i6zA1 PRO 485 HG2 0.05 -0.01 0.11 -0.04 2.03 2.14 3i6zA1 PRO 485 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 3i6zA1 PRO 485 HD2 0.05 0.04 0.22 -0.04 3.68 3.94 3i6zA1 PRO 485 HD3 -0.00 0.29 0.21 -0.04 3.65 4.11 3i6zA1 HIS 486 H -0.19 0.12 0.17 -0.55 8.41 7.96 3i6zA1 HIS 486 HA 0.04 0.00 0.32 -0.75 4.63 4.23 3i6zA1 HIS 486 HB2 0.03 0.27 0.06 -0.04 3.26 3.58 3i6zA1 HIS 486 HB3 0.03 -0.05 0.18 -0.04 3.20 3.31 3i6zA1 HIS 486 HD2 0.02 0.07 -0.16 -0.04 6.97 6.86 3i6zA1 HIS 486 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 3i6zA1 SER 487 H 0.07 0.28 -0.26 -0.55 8.46 8.00 3i6zA1 SER 487 HA 0.08 0.11 0.56 -0.75 4.49 4.49 3i6zA1 SER 487 HB2 0.09 0.01 0.01 -0.04 3.95 4.01 3i6zA1 SER 487 HB3 0.09 0.34 0.04 -0.04 3.93 4.35 3i6zA1 GLN 488 H 0.06 0.06 0.16 -0.55 8.47 8.20 3i6zA1 GLN 488 HA 0.06 0.21 0.77 -0.75 4.36 4.64 3i6zA1 GLN 488 HB2 0.04 -0.04 0.04 -0.04 2.15 2.15 3i6zA1 GLN 488 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 3i6zA1 GLN 488 HG2 0.05 0.02 -0.04 -0.04 2.40 2.38 3i6zA1 GLN 488 HG3 0.03 -0.03 -0.01 -0.04 2.39 2.35 3i6zA1 GLN 488 HE21 0.06 -0.03 -0.15 -0.04 6.97 6.80 3i6zA1 GLN 488 HE22 0.06 0.13 -0.32 -0.04 7.69 7.52 3i6zA1 GLU 489 H 0.07 -0.07 0.00 -0.55 8.60 8.06 3i6zA1 GLU 489 HA 0.06 0.01 0.38 -0.75 4.29 3.99 3i6zA1 GLU 489 HB2 0.09 -0.05 0.08 -0.04 2.09 2.17 3i6zA1 GLU 489 HB3 0.13 0.17 -0.05 -0.04 1.99 2.20 3i6zA1 GLU 489 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 3i6zA1 GLU 489 HG3 0.06 -0.03 0.08 -0.04 2.34 2.40 3i6zA1 SER 490 H 0.08 0.02 0.13 -0.55 8.46 8.15 3i6zA1 SER 490 HA 0.08 0.08 0.42 -0.75 4.49 4.32 3i6zA1 SER 490 HB2 0.09 -0.04 0.02 -0.04 3.95 3.98 3i6zA1 SER 490 HB3 0.06 0.05 0.00 -0.04 3.93 4.00 3i6zA1 LYS 491 H 0.10 0.11 0.10 -0.55 8.42 8.17 3i6zA1 LYS 491 HA 0.19 0.13 0.67 -0.75 4.32 4.55 3i6zA1 LYS 491 HB2 0.11 -0.05 0.03 -0.04 1.87 1.92 3i6zA1 LYS 491 HB3 0.14 0.06 -0.14 -0.04 1.79 1.81 3i6zA1 LYS 491 HG2 0.09 0.04 -0.04 -0.04 1.46 1.51 3i6zA1 LYS 491 HG3 0.08 -0.01 -0.06 -0.04 1.46 1.43 3i6zA1 LYS 491 HD2 0.10 -0.02 -0.11 -0.04 1.69 1.62 3i6zA1 LYS 491 HD3 0.14 0.01 -0.33 -0.04 1.68 1.46 3i6zA1 LYS 491 HE2 0.08 0.19 -0.22 -0.04 2.99 3.01 3i6zA1 LYS 491 HE3 0.06 -0.06 -0.07 -0.04 2.99 2.89 3i6zA1 TRP 492 H 0.32 0.16 0.06 -0.55 7.97 7.97 3i6zA1 TRP 492 HA 0.04 0.06 0.45 -0.75 4.62 4.42 3i6zA1 TRP 492 HB2 -0.23 -0.01 0.04 -0.04 3.23 2.99 3i6zA1 TRP 492 HB3 -0.07 -0.03 0.10 -0.04 3.23 3.18 3i6zA1 TRP 492 HD1 0.19 0.27 -0.20 -0.04 7.22 7.44 3i6zA1 TRP 492 HE1 0.23 0.01 0.04 -0.04 10.20 10.44 3i6zA1 TRP 492 HE3 -1.21 0.02 -0.08 -0.04 7.59 6.28 3i6zA1 TRP 492 HZ2 0.25 -0.05 -0.58 -0.04 7.44 7.02 3i6zA1 TRP 492 HZ3 -0.00 -0.00 -0.11 -0.04 7.13 6.97 3i6zA1 TRP 492 HH2 0.06 -0.05 -0.19 -0.04 7.19 6.98 3i6zA1 PRO 493 HA 0.24 0.08 0.53 -0.51 4.44 4.78 3i6zA1 PRO 493 HB2 0.12 0.09 -0.02 -0.04 2.28 2.42 3i6zA1 PRO 493 HB3 0.12 0.00 0.02 -0.04 2.02 2.13 3i6zA1 PRO 493 HG2 0.23 0.02 -0.12 -0.04 2.03 2.12 3i6zA1 PRO 493 HG3 0.09 -0.02 -0.00 -0.04 2.03 2.06 3i6zA1 PRO 493 HD2 0.24 -0.02 0.13 -0.04 3.68 4.00 3i6zA1 PRO 493 HD3 0.16 0.34 0.21 -0.04 3.65 4.31 3i6zA1 LEU 494 H 0.09 0.05 0.15 -0.55 8.37 8.12 3i6zA1 LEU 494 HA -0.57 0.18 0.54 -0.75 4.35 3.75 3i6zA1 LEU 494 HB2 -0.04 -0.01 0.16 -0.04 1.64 1.71 3i6zA1 LEU 494 HB3 -0.05 -0.10 0.07 -0.04 1.64 1.52 3i6zA1 LEU 494 HG -0.14 0.08 -0.01 -0.04 1.64 1.53 3i6zA1 LEU 494 HD13 -0.45 0.04 0.09 -0.04 0.93 0.57 3i6zA1 LEU 494 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 3i6zA1 PHE 495 H -0.07 0.92 0.47 -0.55 8.34 9.10 3i6zA1 PHE 495 HA 0.05 0.01 0.75 -0.75 4.62 4.67 3i6zA1 PHE 495 HB2 0.09 0.04 0.10 -0.04 3.15 3.35 3i6zA1 PHE 495 HB3 -0.05 -0.01 0.04 -0.04 3.06 3.01 3i6zA1 PHE 495 HD2 0.08 0.11 -0.27 -0.04 7.28 7.15 3i6zA1 PHE 495 HE2 0.05 -0.01 -0.19 -0.04 7.38 7.19 3i6zA1 PHE 495 HZ 0.04 -0.00 -0.14 -0.04 7.32 7.17 3i6zA1 THR 496 H -0.44 -0.02 0.23 -0.55 8.28 7.50 3i6zA1 THR 496 HA -0.07 0.36 0.97 -0.75 4.39 4.90 3i6zA1 THR 496 HB -0.09 0.00 0.13 -0.04 4.32 4.32 3i6zA1 THR 496 HG23 -0.06 0.08 -0.18 -0.04 1.22 1.02 3i6zA1 THR 497 H -0.06 0.28 0.11 -0.55 8.28 8.06 3i6zA1 THR 497 HA -0.04 0.11 0.34 -0.75 4.39 4.05 3i6zA1 THR 497 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 3i6zA1 THR 497 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 3i6zA1 LYS 498 H -0.10 -0.00 -0.23 -0.55 8.42 7.54 3i6zA1 LYS 498 HA -0.05 0.19 0.55 -0.75 4.32 4.25 3i6zA1 LYS 498 HB2 -0.05 0.03 0.05 -0.04 1.87 1.86 3i6zA1 LYS 498 HB3 -0.06 -0.08 0.07 -0.04 1.79 1.68 3i6zA1 LYS 498 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 3i6zA1 LYS 498 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.41 3i6zA1 LYS 498 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 3i6zA1 LYS 498 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 3i6zA1 LYS 498 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3i6zA1 LYS 498 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3i6zA1 GLU 499 H -0.14 -0.03 -0.04 -0.55 8.60 7.85 3i6zA1 GLU 499 HA -0.06 0.21 0.73 -0.75 4.29 4.42 3i6zA1 GLU 499 HB2 -0.10 -0.04 0.06 -0.04 2.09 1.97 3i6zA1 GLU 499 HB3 -0.05 0.03 0.05 -0.04 1.99 1.98 3i6zA1 GLU 499 HG2 -0.06 -0.13 -0.05 -0.04 2.34 2.06 3i6zA1 GLU 499 HG3 -0.05 0.05 0.01 -0.04 2.34 2.31 3i6zA1 GLN 500 H -0.41 0.41 0.04 -0.55 8.47 7.97 3i6zA1 GLN 500 HA -1.40 0.08 0.34 -0.75 4.36 2.63 3i6zA1 GLN 500 HB2 -0.02 0.02 -0.16 -0.04 2.15 1.95 3i6zA1 GLN 500 HB3 0.07 -0.12 0.15 -0.04 2.02 2.08 3i6zA1 GLN 500 HG2 -0.29 0.04 -0.04 -0.04 2.40 2.07 3i6zA1 GLN 500 HG3 -0.21 0.01 -0.44 -0.04 2.39 1.71 3i6zA1 GLN 500 HE21 0.03 -0.11 -0.01 -0.04 6.97 6.84 3i6zA1 GLN 500 HE22 -0.03 0.58 0.08 -0.04 7.69 8.28 3i6zA1 LYS 501 H -0.14 -0.04 -0.07 -0.55 8.42 7.61 3i6zA1 LYS 501 HA 0.12 0.28 0.76 -0.75 4.32 4.73 3i6zA1 LYS 501 HB2 0.08 0.09 -0.02 -0.04 1.87 1.98 3i6zA1 LYS 501 HB3 0.06 0.02 0.06 -0.04 1.79 1.88 3i6zA1 LYS 501 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 3i6zA1 LYS 501 HG3 -0.03 -0.16 -0.11 -0.04 1.46 1.12 3i6zA1 LYS 501 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 3i6zA1 LYS 501 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 3i6zA1 LYS 501 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 3i6zA1 LYS 501 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3i6zA1 PHE 502 H -0.03 0.54 0.40 -0.55 8.34 8.70 3i6zA1 PHE 502 HA 0.34 0.24 0.70 -0.75 4.62 5.15 3i6zA1 PHE 502 HB2 0.25 0.06 -0.18 -0.04 3.15 3.24 3i6zA1 PHE 502 HB3 0.29 0.01 -0.23 -0.04 3.06 3.10 3i6zA1 PHE 502 HD2 0.21 0.16 -0.32 -0.04 7.28 7.29 3i6zA1 PHE 502 HE2 0.04 0.01 -0.41 -0.04 7.38 6.98 3i6zA1 PHE 502 HZ -0.21 -0.02 -0.17 -0.04 7.32 6.88 3i6zA1 ILE 503 H 0.19 0.46 0.37 -0.55 8.25 8.73 3i6zA1 ILE 503 HA -0.17 0.28 1.26 -0.75 4.18 4.79 3i6zA1 ILE 503 HB -0.25 0.04 0.16 -0.04 1.89 1.79 3i6zA1 ILE 503 HG12 -1.36 0.08 0.09 -0.04 1.49 0.26 3i6zA1 ILE 503 HG13 -0.50 -0.12 -0.26 -0.04 1.21 0.28 3i6zA1 ILE 503 HG23 -0.22 0.00 -0.08 -0.04 0.93 0.60 3i6zA1 ILE 503 HD13 -1.26 -0.00 -0.06 -0.04 0.88 -0.48 3i6zA1 ASP 504 H 0.02 0.41 0.33 -0.55 8.40 8.61 3i6zA1 ASP 504 HA 0.40 0.16 0.80 -0.75 4.63 5.25 3i6zA1 ASP 504 HB2 0.13 -0.01 0.05 -0.04 2.71 2.84 3i6zA1 ASP 504 HB3 0.20 -0.06 0.02 -0.04 2.70 2.82 3i6zA1 LEU 505 H 0.11 0.50 0.26 -0.55 8.37 8.69 3i6zA1 LEU 505 HA -0.00 0.23 0.82 -0.75 4.35 4.64 3i6zA1 LEU 505 HB2 0.16 -0.03 -0.21 -0.04 1.64 1.53 3i6zA1 LEU 505 HB3 0.22 -0.16 0.12 -0.04 1.64 1.78 3i6zA1 LEU 505 HG 0.10 -0.01 -0.07 -0.04 1.64 1.63 3i6zA1 LEU 505 HD13 0.00 0.04 -0.06 -0.04 0.93 0.88 3i6zA1 LEU 505 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 3i6zA1 ASN 506 H -0.05 0.48 0.09 -0.55 8.53 8.50 3i6zA1 ASN 506 HA -0.28 0.05 0.42 -0.75 4.76 4.20 3i6zA1 ASN 506 HB2 -0.04 -0.11 0.10 -0.04 2.88 2.79 3i6zA1 ASN 506 HB3 -0.13 0.04 -0.17 -0.04 2.79 2.48 3i6zA1 ASN 506 HD21 0.06 0.10 -0.17 -0.04 7.03 6.98 3i6zA1 ASN 506 HD22 0.03 -0.01 -0.19 -0.04 7.74 7.54 3i6zA1 THR 507 H -0.12 0.10 0.08 -0.55 8.28 7.78 3i6zA1 THR 507 HA -0.11 0.20 0.50 -0.75 4.39 4.23 3i6zA1 THR 507 HB -0.06 0.02 0.10 -0.04 4.32 4.34 3i6zA1 THR 507 HG23 -0.38 -0.01 -0.12 -0.04 1.22 0.67 3i6zA1 GLU 508 H -0.02 -0.07 -0.46 -0.55 8.60 7.51 3i6zA1 GLU 508 HA 0.00 0.17 0.68 -0.75 4.29 4.39 3i6zA1 GLU 508 HB2 0.02 -0.10 -0.07 -0.04 2.09 1.90 3i6zA1 GLU 508 HB3 0.02 0.18 -0.02 -0.04 1.99 2.12 3i6zA1 GLU 508 HG2 0.02 0.04 -0.02 -0.04 2.34 2.35 3i6zA1 GLU 508 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 3i6zA1 PRO 509 HA 0.01 -0.00 0.44 -0.51 4.44 4.38 3i6zA1 PRO 509 HB2 0.01 0.13 0.01 -0.04 2.28 2.38 3i6zA1 PRO 509 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3i6zA1 PRO 509 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 3i6zA1 PRO 509 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 3i6zA1 PRO 509 HD2 0.01 0.02 0.20 -0.04 3.68 3.87 3i6zA1 PRO 509 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 3i6zA1 MET 510 H 0.02 0.04 0.16 -0.55 8.47 8.14 3i6zA1 MET 510 HA -0.01 0.04 0.33 -0.75 4.52 4.12 3i6zA1 MET 510 HB2 0.04 0.01 0.10 -0.04 2.15 2.27 3i6zA1 MET 510 HB3 0.02 -0.05 0.00 -0.04 2.03 1.96 3i6zA1 MET 510 HG2 -0.07 -0.01 -0.27 -0.04 2.63 2.24 3i6zA1 MET 510 HG3 -0.08 0.04 0.02 -0.04 2.56 2.50 3i6zA1 MET 510 HE3 0.14 -0.01 -0.21 -0.04 2.10 1.98 3i6zA1 LYS 511 H -0.08 0.20 0.25 -0.55 8.42 8.23 3i6zA1 LYS 511 HA -0.14 0.13 0.77 -0.75 4.32 4.33 3i6zA1 LYS 511 HB2 -0.04 0.15 -0.13 -0.04 1.87 1.80 3i6zA1 LYS 511 HB3 -0.10 -0.13 0.06 -0.04 1.79 1.58 3i6zA1 LYS 511 HG2 -0.47 0.08 -0.09 -0.04 1.46 0.94 3i6zA1 LYS 511 HG3 -0.13 0.03 0.11 -0.04 1.46 1.42 3i6zA1 LYS 511 HD2 0.14 -0.07 -0.05 -0.04 1.69 1.67 3i6zA1 LYS 511 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 3i6zA1 LYS 511 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 3i6zA1 LYS 511 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 3i6zA1 VAL 512 H -0.26 0.18 0.18 -0.55 8.24 7.80 3i6zA1 VAL 512 HA -0.34 0.26 1.04 -0.75 4.13 4.34 3i6zA1 VAL 512 HB -0.14 -0.05 0.13 -0.04 2.12 2.02 3i6zA1 VAL 512 HG13 -0.08 0.02 -0.02 -0.04 0.97 0.85 3i6zA1 VAL 512 HG23 -0.06 -0.00 -0.06 -0.04 0.95 0.78 3i6zA1 HIS 513 H -0.57 0.75 0.43 -0.55 8.41 8.48 3i6zA1 HIS 513 HA -0.21 0.17 0.83 -0.75 4.63 4.66 3i6zA1 HIS 513 HB2 -1.61 -0.02 -0.12 -0.04 3.26 1.47 3i6zA1 HIS 513 HB3 -0.25 -0.05 0.11 -0.04 3.20 2.96 3i6zA1 HIS 513 HD2 -0.42 -0.01 -0.25 -0.04 6.97 6.25 3i6zA1 HIS 513 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 3i6zA1 GLN 514 H 0.08 0.21 0.15 -0.55 8.47 8.36 3i6zA1 GLN 514 HA 0.20 0.31 0.90 -0.75 4.36 5.02 3i6zA1 GLN 514 HB2 0.06 -0.09 0.00 -0.04 2.15 2.07 3i6zA1 GLN 514 HB3 0.06 0.14 -0.01 -0.04 2.02 2.17 3i6zA1 GLN 514 HG2 0.01 0.14 -0.13 -0.04 2.40 2.38 3i6zA1 GLN 514 HG3 -0.01 -0.14 -0.62 -0.04 2.39 1.58 3i6zA1 GLN 514 HE21 -0.01 -0.07 0.01 -0.04 6.97 6.85 3i6zA1 GLN 514 HE22 -0.01 0.38 0.12 -0.04 7.69 8.13 3i6zA1 ARG 515 H 0.25 0.57 0.20 -0.55 8.46 8.93 3i6zA1 ARG 515 HA 0.19 0.07 0.33 -0.75 4.34 4.18 3i6zA1 ARG 515 HB2 0.11 0.10 -0.05 -0.04 1.90 2.02 3i6zA1 ARG 515 HB3 0.10 -0.09 0.09 -0.04 1.80 1.86 3i6zA1 ARG 515 HG2 0.08 0.08 -0.03 -0.04 1.67 1.76 3i6zA1 ARG 515 HG3 0.07 0.02 -0.20 -0.04 1.67 1.52 3i6zA1 ARG 515 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 3i6zA1 ARG 515 HD3 0.06 -0.07 -0.04 -0.04 3.22 3.14 3i6zA1 LEU 516 H 0.12 0.18 -0.07 -0.55 8.37 8.05 3i6zA1 LEU 516 HA -0.11 -0.02 0.27 -0.75 4.35 3.74 3i6zA1 LEU 516 HB2 -1.45 0.04 -0.06 -0.04 1.64 0.12 3i6zA1 LEU 516 HB3 -0.28 0.03 0.03 -0.04 1.64 1.39 3i6zA1 LEU 516 HG -0.21 -0.01 -0.22 -0.04 1.64 1.16 3i6zA1 LEU 516 HD13 -0.56 -0.02 -0.10 -0.04 0.93 0.20 3i6zA1 LEU 516 HD23 -0.49 0.00 -0.12 -0.04 0.89 0.24 3i6zA1 ARG 517 H -0.05 0.14 0.19 -0.55 8.46 8.18 3i6zA1 ARG 517 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 3i6zA1 ARG 517 HB2 0.03 0.11 -0.21 -0.04 1.90 1.79 3i6zA1 ARG 517 HB3 0.10 -0.09 0.17 -0.04 1.80 1.94 3i6zA1 ARG 517 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 3i6zA1 ARG 517 HG3 -0.12 -0.02 -0.03 -0.04 1.67 1.47 3i6zA1 ARG 517 HD2 0.09 0.04 -0.00 -0.04 3.22 3.31 3i6zA1 ARG 517 HD3 0.10 -0.01 -0.04 -0.04 3.22 3.22 3i6zA1 VAL 518 H 0.06 0.46 -0.22 -0.55 8.24 8.00 3i6zA1 VAL 518 HA 0.10 0.12 0.21 -0.75 4.13 3.81 3i6zA1 VAL 518 HB 0.07 -0.00 -0.19 -0.04 2.12 1.95 3i6zA1 VAL 518 HG13 0.09 0.01 -0.06 -0.04 0.97 0.97 3i6zA1 VAL 518 HG23 0.06 0.09 0.09 -0.04 0.95 1.15 3i6zA1 GLN 519 H 0.05 0.11 -0.13 -0.55 8.47 7.95 3i6zA1 GLN 519 HA 0.04 0.10 0.37 -0.75 4.36 4.12 3i6zA1 GLN 519 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 3i6zA1 GLN 519 HB3 -0.02 0.08 -0.05 -0.04 2.02 1.99 3i6zA1 GLN 519 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 3i6zA1 GLN 519 HG3 -0.01 0.04 0.03 -0.04 2.39 2.40 3i6zA1 GLN 519 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 3i6zA1 GLN 519 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 3i6zA1 MET 520 H 0.09 0.08 -0.16 -0.55 8.47 7.93 3i6zA1 MET 520 HA 0.10 0.10 0.44 -0.75 4.52 4.40 3i6zA1 MET 520 HB2 0.25 0.06 0.09 -0.04 2.15 2.51 3i6zA1 MET 520 HB3 0.53 0.01 0.02 -0.04 2.03 2.54 3i6zA1 MET 520 HG2 0.04 -0.07 0.04 -0.04 2.63 2.60 3i6zA1 MET 520 HG3 0.18 0.02 0.01 -0.04 2.56 2.73 3i6zA1 MET 520 HE3 -0.16 0.01 -0.13 -0.04 2.10 1.78 3i6zA1 CYS 521 H 0.20 0.52 -0.16 -0.55 8.50 8.51 3i6zA1 CYS 521 HA 0.41 -0.01 0.46 -0.75 4.58 4.69 3i6zA1 CYS 521 HB2 0.15 0.12 0.05 -0.04 2.97 3.25 3i6zA1 CYS 521 HB3 0.18 0.00 0.03 -0.04 2.97 3.13 3i6zA1 VAL 522 H 0.16 0.61 -0.17 -0.55 8.24 8.28 3i6zA1 VAL 522 HA 0.12 0.07 0.46 -0.75 4.13 4.02 3i6zA1 VAL 522 HB 0.10 0.14 0.14 -0.04 2.12 2.45 3i6zA1 VAL 522 HG13 0.08 -0.02 -0.07 -0.04 0.97 0.91 3i6zA1 VAL 522 HG23 0.08 0.05 0.02 -0.04 0.95 1.06 3i6zA1 PHE 523 H 0.24 0.34 -0.28 -0.55 8.34 8.08 3i6zA1 PHE 523 HA 0.04 -0.04 0.46 -0.75 4.62 4.33 3i6zA1 PHE 523 HB2 -0.13 0.01 0.13 -0.04 3.15 3.12 3i6zA1 PHE 523 HB3 -0.17 0.28 0.26 -0.04 3.06 3.38 3i6zA1 PHE 523 HD2 -0.95 0.01 -0.05 -0.04 7.28 6.25 3i6zA1 PHE 523 HE2 -0.88 -0.00 -0.10 -0.04 7.38 6.36 3i6zA1 PHE 523 HZ -0.27 -0.04 -0.25 -0.04 7.32 6.73 3i6zA1 TRP 524 H 0.36 0.49 0.02 -0.55 7.97 8.29 3i6zA1 TRP 524 HA -0.10 0.03 0.48 -0.75 4.62 4.28 3i6zA1 TRP 524 HB2 0.16 -0.01 0.05 -0.04 3.23 3.38 3i6zA1 TRP 524 HB3 0.13 0.05 -0.04 -0.04 3.23 3.33 3i6zA1 TRP 524 HD1 0.32 0.02 -0.19 -0.04 7.22 7.33 3i6zA1 TRP 524 HE1 0.54 -0.03 -0.04 -0.04 10.20 10.63 3i6zA1 TRP 524 HE3 0.19 0.04 0.03 -0.04 7.59 7.80 3i6zA1 TRP 524 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.37 3i6zA1 TRP 524 HZ3 -0.26 0.02 -0.02 -0.04 7.13 6.82 3i6zA1 TRP 524 HH2 -0.07 0.02 -0.06 -0.04 7.19 7.04 3i6zA1 ASN 525 H 0.20 0.66 -0.12 -0.55 8.53 8.72 3i6zA1 ASN 525 HA 0.02 0.16 0.70 -0.75 4.76 4.88 3i6zA1 ASN 525 HB2 0.12 0.07 0.04 -0.04 2.88 3.07 3i6zA1 ASN 525 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.73 3i6zA1 ASN 525 HD21 0.15 0.14 0.05 -0.04 7.03 7.33 3i6zA1 ASN 525 HD22 0.17 -0.03 -0.08 -0.04 7.74 7.76 3i6zA1 GLN 526 H 0.04 0.32 -0.15 -0.55 8.47 8.13 3i6zA1 GLN 526 HA -0.00 0.24 1.09 -0.75 4.36 4.93 3i6zA1 GLN 526 HB2 0.08 0.05 0.17 -0.04 2.15 2.42 3i6zA1 GLN 526 HB3 0.06 -0.04 0.02 -0.04 2.02 2.01 3i6zA1 GLN 526 HG2 0.06 0.10 -0.18 -0.04 2.40 2.34 3i6zA1 GLN 526 HG3 0.08 -0.07 -0.23 -0.04 2.39 2.13 3i6zA1 GLN 526 HE21 0.08 -0.01 -0.03 -0.04 6.97 6.96 3i6zA1 GLN 526 HE22 0.10 -0.02 -0.04 -0.04 7.69 7.69 3i6zA1 PHE 527 H 0.09 0.45 0.26 -0.55 8.34 8.58 3i6zA1 PHE 527 HA -0.09 0.07 0.49 -0.75 4.62 4.34 3i6zA1 PHE 527 HB2 -0.05 -0.01 0.10 -0.04 3.15 3.16 3i6zA1 PHE 527 HB3 -0.23 0.04 0.25 -0.04 3.06 3.09 3i6zA1 PHE 527 HD2 -0.16 0.02 -0.04 -0.04 7.28 7.07 3i6zA1 PHE 527 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 3i6zA1 PHE 527 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 3i6zA1 LEU 528 H -0.48 0.77 0.17 -0.55 8.37 8.28 3i6zA1 LEU 528 HA -0.62 -0.06 0.38 -0.75 4.35 3.29 3i6zA1 LEU 528 HB2 -1.24 -0.01 0.07 -0.04 1.64 0.42 3i6zA1 LEU 528 HB3 -0.39 0.19 0.10 -0.04 1.64 1.50 3i6zA1 LEU 528 HG -0.18 -0.01 -0.19 -0.04 1.64 1.22 3i6zA1 LEU 528 HD13 -0.26 -0.04 0.05 -0.04 0.93 0.63 3i6zA1 LEU 528 HD23 -0.20 0.01 -0.04 -0.04 0.89 0.62 3i6zA1 PRO 529 HA -0.08 0.03 0.48 -0.51 4.44 4.35 3i6zA1 PRO 529 HB2 -0.06 0.03 -0.08 -0.04 2.28 2.13 3i6zA1 PRO 529 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 3i6zA1 PRO 529 HG2 -0.08 0.15 -0.29 -0.04 2.03 1.77 3i6zA1 PRO 529 HG3 -0.05 0.14 -0.14 -0.04 2.03 1.94 3i6zA1 PRO 529 HD2 -0.15 -0.06 -0.50 -0.04 3.68 2.93 3i6zA1 PRO 529 HD3 -0.05 0.25 -0.03 -0.04 3.65 3.78 3i6zA1 LYS 530 H -0.21 0.38 -0.43 -0.55 8.42 7.61 3i6zA1 LYS 530 HA -0.11 0.03 0.43 -0.75 4.32 3.92 3i6zA1 LYS 530 HB2 -0.09 0.14 0.15 -0.04 1.87 2.03 3i6zA1 LYS 530 HB3 -0.25 0.11 0.20 -0.04 1.79 1.81 3i6zA1 LYS 530 HG2 -0.10 -0.05 -0.11 -0.04 1.46 1.15 3i6zA1 LYS 530 HG3 -0.06 -0.03 0.05 -0.04 1.46 1.38 3i6zA1 LYS 530 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.67 3i6zA1 LYS 530 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 3i6zA1 LYS 530 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 3i6zA1 LYS 530 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 3i6zA1 LEU 531 H -0.51 0.58 -0.02 -0.55 8.37 7.88 3i6zA1 LEU 531 HA -0.26 0.00 0.39 -0.75 4.35 3.73 3i6zA1 LEU 531 HB2 -0.89 0.01 0.07 -0.04 1.64 0.79 3i6zA1 LEU 531 HB3 -0.48 0.12 0.19 -0.04 1.64 1.42 3i6zA1 LEU 531 HG -0.15 -0.04 -0.03 -0.04 1.64 1.37 3i6zA1 LEU 531 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3i6zA1 LEU 531 HD23 -0.13 -0.03 -0.41 -0.04 0.89 0.28 3i6zA1 LEU 532 H -0.20 0.70 -0.05 -0.55 8.37 8.28 3i6zA1 LEU 532 HA -0.09 -0.10 0.44 -0.75 4.35 3.84 3i6zA1 LEU 532 HB2 -0.07 0.10 0.11 -0.04 1.64 1.74 3i6zA1 LEU 532 HB3 -0.04 0.03 0.04 -0.04 1.64 1.63 3i6zA1 LEU 532 HG -0.15 0.09 0.05 -0.04 1.64 1.59 3i6zA1 LEU 532 HD13 -0.04 0.01 -0.10 -0.04 0.93 0.76 3i6zA1 LEU 532 HD23 -0.11 -0.02 0.08 -0.04 0.89 0.80 3i6zA1 ASN 533 H -0.10 0.42 -0.35 -0.55 8.53 7.95 3i6zA1 ASN 533 HA -0.04 0.05 0.50 -0.75 4.76 4.53 3i6zA1 ASN 533 HB2 -0.05 0.00 0.11 -0.04 2.88 2.90 3i6zA1 ASN 533 HB3 -0.06 0.08 0.13 -0.04 2.79 2.89 3i6zA1 ASN 533 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 3i6zA1 ASN 533 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.69 3i6zA1 ALA 534 H -0.08 0.28 -0.26 -0.55 8.40 7.79 3i6zA1 ALA 534 HA -0.04 0.08 0.70 -0.75 4.34 4.34 3i6zA1 ALA 534 HB3 -0.05 -0.03 0.08 -0.04 1.41 1.36 3i6zA1 THR 535 H -0.06 0.48 -0.04 -0.55 8.28 8.11 3i6zA1 THR 535 HA -0.03 0.18 0.62 -0.75 4.39 4.41 3i6zA1 THR 535 HB -0.03 -0.08 0.07 -0.04 4.32 4.24 3i6zA1 THR 535 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.12