============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 86 rings ring int. center anis. iso. TRP 3 1.040 12.142 67.415 169.659 -99.200 -91.000 TRP6 3 1.020 14.031 66.407 168.675 -99.200 -91.000 TRP 36 1.040 13.031 75.763 166.645 -99.200 -91.000 TRP6 36 1.020 13.627 73.474 166.618 -99.200 -91.000 TYR 37 0.840 9.266 79.915 157.413 -99.200 -91.000 PHE 41 1.000 18.253 84.513 159.274 -99.200 -91.000 PHE 43 1.000 14.748 75.115 161.096 -99.200 -91.000 PHE 51 1.000 17.694 63.960 170.914 -99.200 -91.000 TYR 60 0.840 17.637 79.760 163.287 -99.200 -91.000 TYR 65 0.840 25.598 85.368 154.848 -99.200 -91.000 HIS 78 0.900 22.673 77.115 140.723 -99.200 -91.000 TRP 91 1.040 29.179 56.495 150.056 -99.200 -91.000 TRP6 91 1.020 31.137 55.196 149.869 -99.200 -91.000 PHE 94 1.000 25.218 51.359 146.365 -99.200 -91.000 PHE 105 1.000 43.198 49.032 138.928 -99.200 -91.000 HIS 116 0.900 55.749 54.756 120.098 -99.200 -91.000 HIS 135 0.900 31.485 60.117 97.510 -99.200 -91.000 HIS 144 0.900 29.577 56.423 95.665 -99.200 -91.000 HIS 146 0.900 32.585 45.183 93.565 -99.200 -91.000 TRP 152 1.040 38.128 57.780 102.188 -99.200 -91.000 TRP6 152 1.020 38.802 57.349 104.402 -99.200 -91.000 TYR 165 0.840 24.544 62.056 128.741 -99.200 -91.000 TYR 167 0.840 28.806 58.035 133.013 -99.200 -91.000 TRP 175 1.040 32.140 65.724 143.495 -99.200 -91.000 TRP6 175 1.020 30.274 66.316 144.792 -99.200 -91.000 TRP 180 1.040 31.272 69.659 125.117 -99.200 -91.000 TRP6 180 1.020 29.569 71.138 124.455 -99.200 -91.000 PHE 187 1.000 27.486 43.908 124.676 -99.200 -91.000 TYR 198 0.840 31.389 55.046 122.886 -99.200 -91.000 PHE 202 1.000 32.638 60.318 130.095 -99.200 -91.000 TYR 250 0.840 41.586 59.322 125.636 -99.200 -91.000 PHE 253 1.000 40.696 58.784 137.678 -99.200 -91.000 TYR 272 0.840 40.698 45.471 126.927 -99.200 -91.000 TYR 279 0.840 36.421 49.407 112.807 -99.200 -91.000 TYR 282 0.840 40.421 49.116 121.029 -99.200 -91.000 TYR 287 0.840 35.133 38.770 115.203 -99.200 -91.000 PHE 290 1.000 33.511 33.100 120.266 -99.200 -91.000 PHE 306 1.000 29.342 40.144 129.167 -99.200 -91.000 TRP 307 1.040 33.449 41.864 134.336 -99.200 -91.000 TRP6 307 1.020 34.548 42.550 136.300 -99.200 -91.000 PHE 318 1.000 37.090 56.935 123.831 -99.200 -91.000 PHE 320 1.000 32.868 54.027 113.370 -99.200 -91.000 HIS 325 0.900 33.299 63.404 116.344 -99.200 -91.000 HIS 327 0.900 41.096 60.098 110.129 -99.200 -91.000 PHE 338 1.000 31.395 50.465 115.468 -99.200 -91.000 HIS 341 0.900 33.559 42.425 111.385 -99.200 -91.000 PHE 362 1.000 19.789 44.934 124.943 -99.200 -91.000 HIS 382 0.900 16.817 51.626 95.521 -99.200 -91.000 HIS 397 0.900 23.862 37.168 94.343 -99.200 -91.000 TYR 401 0.840 23.950 36.292 100.719 -99.200 -91.000 PHE 405 1.000 25.011 40.024 111.247 -99.200 -91.000 TYR 413 0.840 18.161 39.544 108.861 -99.200 -91.000 TYR 428 0.840 25.316 18.544 100.274 -99.200 -91.000 PHE 431 1.000 31.392 18.129 101.522 -99.200 -91.000 PHE 447 1.000 29.425 35.515 110.317 -99.200 -91.000 TYR 448 0.840 28.564 38.954 107.174 -99.200 -91.000 PHE 457 1.000 14.120 28.852 112.470 -99.200 -91.000 HIS 490 0.900 39.694 21.519 116.297 -99.200 -91.000 HIS 502 0.900 45.016 40.223 118.130 -99.200 -91.000 PHE 507 1.000 40.912 35.058 114.340 -99.200 -91.000 TRP 508 1.040 39.213 41.376 110.019 -99.200 -91.000 TRP6 508 1.020 38.000 43.048 111.149 -99.200 -91.000 HIS 512 0.900 40.759 33.114 109.218 -99.200 -91.000 PHE 513 1.000 30.320 30.345 109.662 -99.200 -91.000 PHE 522 1.000 24.356 21.012 118.243 -99.200 -91.000 PHE 529 1.000 34.150 14.108 115.561 -99.200 -91.000 TRP 561 1.040 29.790 30.723 116.453 -99.200 -91.000 TRP6 561 1.020 31.826 31.024 115.298 -99.200 -91.000 HIS 563 0.900 22.737 23.864 122.056 -99.200 -91.000 TYR 564 0.840 22.785 30.170 116.701 -99.200 -91.000 PHE 571 1.000 14.392 23.278 111.977 -99.200 -91.000 HIS 577 0.900 -0.513 12.656 124.279 -99.200 -91.000 HIS 584 0.900 15.080 7.637 131.409 -99.200 -91.000 HIS 596 0.900 6.403 19.158 107.155 -99.200 -91.000 TYR 600 0.840 16.427 9.146 110.926 -99.200 -91.000 HIS 604 0.900 27.482 9.776 123.168 -99.200 -91.000 TYR 613 0.840 16.248 2.271 113.185 -99.200 -91.000 PHE 625 1.000 21.807 3.547 122.384 -99.200 -91.000 TYR 628 0.840 11.437 9.078 111.709 -99.200 -91.000 HIS 636 0.900 7.086 1.656 117.877 -99.200 -91.000 PHE 656 1.000 27.209 7.248 102.951 -99.200 -91.000 TYR 659 0.840 28.346 3.025 112.823 -99.200 -91.000 PHE 692 1.000 27.486 9.998 98.941 -99.200 -91.000 PHE 704 1.000 15.799 4.512 102.748 -99.200 -91.000 HIS 711 0.900 25.570 -2.896 107.621 -99.200 -91.000 PHE 715 1.000 28.471 3.419 98.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1cA1 ARG 49 HA -0.00 -0.05 0.15 -0.75 4.34 3.69 3m1cA1 ARG 49 HB2 0.08 0.00 -0.07 -0.04 1.90 1.87 3m1cA1 ARG 49 HB3 -0.13 -0.08 0.05 -0.04 1.80 1.59 3m1cA1 ARG 49 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 3m1cA1 ARG 49 HG3 0.06 0.00 0.00 -0.04 1.67 1.69 3m1cA1 ARG 49 HD2 -0.07 0.03 -0.00 -0.04 3.22 3.13 3m1cA1 ARG 49 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 3m1cA1 LEU 50 H -0.16 0.16 0.06 -0.55 8.37 7.88 3m1cA1 LEU 50 HA 0.10 0.15 0.82 -0.75 4.35 4.66 3m1cA1 LEU 50 HB2 -0.01 -0.01 -0.12 -0.04 1.64 1.46 3m1cA1 LEU 50 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 3m1cA1 LEU 50 HG 0.03 0.04 -0.27 -0.04 1.64 1.40 3m1cA1 LEU 50 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 3m1cA1 LEU 50 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 3m1cA1 TRP 51 H 0.36 0.17 0.18 -0.55 7.97 8.14 3m1cA1 TRP 51 HA 0.19 0.13 0.79 -0.75 4.62 4.98 3m1cA1 TRP 51 HB2 0.15 -0.04 0.17 -0.04 3.23 3.46 3m1cA1 TRP 51 HB3 0.37 0.07 -0.02 -0.04 3.23 3.61 3m1cA1 TRP 51 HD1 0.04 0.07 -0.17 -0.04 7.22 7.12 3m1cA1 TRP 51 HE1 0.07 0.01 -0.13 -0.04 10.20 10.11 3m1cA1 TRP 51 HE3 0.31 0.06 -0.04 -0.04 7.59 7.88 3m1cA1 TRP 51 HZ2 0.05 -0.02 -0.07 -0.04 7.44 7.37 3m1cA1 TRP 51 HZ3 -0.16 0.03 -0.08 -0.04 7.13 6.89 3m1cA1 TRP 51 HH2 -0.28 -0.01 -0.06 -0.04 7.19 6.80 3m1cA1 LEU 52 H 0.22 0.17 0.04 -0.55 8.37 8.26 3m1cA1 LEU 52 HA 0.24 0.22 0.74 -0.75 4.35 4.81 3m1cA1 LEU 52 HB2 0.11 -0.02 -0.25 -0.04 1.64 1.44 3m1cA1 LEU 52 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 3m1cA1 LEU 52 HG 0.06 -0.04 0.06 -0.04 1.64 1.68 3m1cA1 LEU 52 HD13 0.09 0.03 0.00 -0.04 0.93 1.01 3m1cA1 LEU 52 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 3m1cA1 PRO 53 HA 0.11 0.28 0.31 -0.51 4.44 4.64 3m1cA1 PRO 53 HB2 -0.08 -0.15 -0.34 -0.04 2.28 1.66 3m1cA1 PRO 53 HB3 0.14 0.12 -0.16 -0.04 2.02 2.09 3m1cA1 PRO 53 HG2 -0.25 -0.01 -0.08 -0.04 2.03 1.64 3m1cA1 PRO 53 HG3 -0.29 0.00 -0.12 -0.04 2.03 1.59 3m1cA1 PRO 53 HD2 0.34 0.21 -0.16 -0.04 3.68 4.03 3m1cA1 PRO 53 HD3 0.53 -0.01 -0.29 -0.04 3.65 3.84 3m1cA1 ASN 54 H 0.02 0.51 0.22 -0.55 8.53 8.73 3m1cA1 ASN 54 HA -0.00 0.15 0.57 -0.75 4.76 4.73 3m1cA1 ASN 54 HB2 0.01 0.02 0.06 -0.04 2.88 2.94 3m1cA1 ASN 54 HB3 0.01 -0.10 0.12 -0.04 2.79 2.79 3m1cA1 ASN 54 HD21 -0.00 -0.08 -0.02 -0.04 7.03 6.88 3m1cA1 ASN 54 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 3m1cA1 THR 55 H -0.05 0.33 0.16 -0.55 8.28 8.17 3m1cA1 THR 55 HA -0.05 0.23 0.69 -0.75 4.39 4.51 3m1cA1 THR 55 HB -0.05 0.05 0.17 -0.04 4.32 4.44 3m1cA1 THR 55 HG23 -0.14 0.02 0.05 -0.04 1.22 1.10 3m1cA1 PRO 56 HA -0.01 0.08 0.48 -0.51 4.44 4.48 3m1cA1 PRO 56 HB2 0.00 0.01 -0.13 -0.04 2.28 2.12 3m1cA1 PRO 56 HB3 0.00 -0.12 -0.01 -0.04 2.02 1.86 3m1cA1 PRO 56 HG2 0.02 0.11 -0.17 -0.04 2.03 1.95 3m1cA1 PRO 56 HG3 0.01 -0.02 0.02 -0.04 2.03 1.99 3m1cA1 PRO 56 HD2 0.01 0.10 0.13 -0.04 3.68 3.87 3m1cA1 PRO 56 HD3 -0.00 0.33 0.33 -0.04 3.65 4.27 3m1cA1 ASP 57 H -0.00 0.15 0.12 -0.55 8.40 8.12 3m1cA1 ASP 57 HA -0.02 0.23 0.89 -0.75 4.63 4.98 3m1cA1 ASP 57 HB2 -0.01 0.16 -0.13 -0.04 2.71 2.69 3m1cA1 ASP 57 HB3 -0.01 -0.11 0.12 -0.04 2.70 2.66 3m1cA1 ALA 58 H -0.02 0.21 0.13 -0.55 8.40 8.18 3m1cA1 ALA 58 HA 0.00 0.25 0.33 -0.75 4.34 4.17 3m1cA1 ALA 58 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3m1cA1 SER 59 H -0.00 -0.10 -0.73 -0.55 8.46 7.07 3m1cA1 SER 59 HA 0.00 0.11 0.48 -0.75 4.49 4.32 3m1cA1 SER 59 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.86 3m1cA1 SER 59 HB3 -0.00 0.00 0.00 -0.04 3.93 3.90 3m1cA1 ASP 60 H 0.00 0.35 0.07 -0.55 8.40 8.27 3m1cA1 ASP 60 HA 0.00 0.02 0.37 -0.75 4.63 4.26 3m1cA1 ASP 60 HB2 0.00 0.21 0.09 -0.04 2.71 2.98 3m1cA1 ASP 60 HB3 0.01 -0.23 -0.18 -0.04 2.70 2.25 3m1cA1 PRO 61 HA 0.01 0.19 0.56 -0.51 4.44 4.69 3m1cA1 PRO 61 HB2 0.01 0.02 0.06 -0.04 2.28 2.32 3m1cA1 PRO 61 HB3 0.00 0.04 0.14 -0.04 2.02 2.17 3m1cA1 PRO 61 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 3m1cA1 PRO 61 HG3 0.00 0.04 0.08 -0.04 2.03 2.12 3m1cA1 PRO 61 HD2 0.00 -0.01 0.22 -0.04 3.68 3.86 3m1cA1 PRO 61 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 3m1cA1 GLN 62 H 0.01 -0.01 -0.19 -0.55 8.47 7.72 3m1cA1 GLN 62 HA 0.01 0.30 0.96 -0.75 4.36 4.87 3m1cA1 GLN 62 HB2 0.01 -0.05 0.12 -0.04 2.15 2.19 3m1cA1 GLN 62 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3m1cA1 GLN 62 HG2 0.01 0.06 0.01 -0.04 2.40 2.44 3m1cA1 GLN 62 HG3 0.01 -0.00 -0.10 -0.04 2.39 2.25 3m1cA1 GLN 62 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 3m1cA1 GLN 62 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3m1cA1 ARG 63 H 0.01 0.10 0.04 -0.55 8.46 8.06 3m1cA1 ARG 63 HA 0.02 0.20 0.44 -0.75 4.34 4.25 3m1cA1 ARG 63 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 3m1cA1 ARG 63 HB3 0.01 0.03 0.05 -0.04 1.80 1.85 3m1cA1 ARG 63 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 3m1cA1 ARG 63 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 3m1cA1 ARG 63 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 3m1cA1 ARG 63 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3m1cA1 GLY 64 H 0.02 0.25 -1.09 -0.55 8.43 7.06 3m1cA1 GLY 64 HA2 0.01 -0.02 0.11 -0.51 4.01 3.60 3m1cA1 GLY 64 HA3 0.02 0.43 0.09 -0.51 4.01 4.04 3m1cA1 ARG 65 H 0.04 0.20 -0.17 -0.55 8.46 7.98 3m1cA1 ARG 65 HA 0.05 0.08 0.41 -0.75 4.34 4.13 3m1cA1 ARG 65 HB2 0.06 0.01 0.07 -0.04 1.90 2.00 3m1cA1 ARG 65 HB3 0.10 0.03 0.12 -0.04 1.80 2.00 3m1cA1 ARG 65 HG2 0.09 -0.02 0.06 -0.04 1.67 1.76 3m1cA1 ARG 65 HG3 0.05 0.01 0.01 -0.04 1.67 1.71 3m1cA1 ARG 65 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 3m1cA1 ARG 65 HD3 0.05 0.00 0.03 -0.04 3.22 3.26 3m1cA1 LEU 66 H 0.04 0.25 -0.96 -0.55 8.37 7.15 3m1cA1 LEU 66 HA 0.10 0.44 0.88 -0.75 4.35 5.02 3m1cA1 LEU 66 HB2 0.04 0.17 0.09 -0.04 1.64 1.90 3m1cA1 LEU 66 HB3 0.07 -0.23 0.22 -0.04 1.64 1.65 3m1cA1 LEU 66 HG 0.05 -0.11 -0.21 -0.04 1.64 1.32 3m1cA1 LEU 66 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 3m1cA1 LEU 66 HD23 0.08 0.04 -0.18 -0.04 0.89 0.79 3m1cA1 ALA 67 H 0.03 0.28 -0.23 -0.55 8.40 7.93 3m1cA1 ALA 67 HA -0.01 0.10 0.33 -0.75 4.34 4.01 3m1cA1 ALA 67 HB3 -0.03 -0.03 -0.10 -0.04 1.41 1.20 3m1cA1 PRO 68 HA -0.83 0.14 0.42 -0.51 4.44 3.66 3m1cA1 PRO 68 HB2 -0.39 -0.06 -0.07 -0.04 2.28 1.72 3m1cA1 PRO 68 HB3 -0.96 0.06 0.02 -0.04 2.02 1.10 3m1cA1 PRO 68 HG2 -0.17 0.05 0.07 -0.04 2.03 1.94 3m1cA1 PRO 68 HG3 -0.12 0.11 0.06 -0.04 2.03 2.03 3m1cA1 PRO 68 HD2 -0.13 0.03 0.16 -0.04 3.68 3.69 3m1cA1 PRO 68 HD3 -0.07 0.16 0.20 -0.04 3.65 3.90 3m1cA1 PRO 69 HA -0.26 0.04 0.43 -0.51 4.44 4.13 3m1cA1 PRO 69 HB2 -0.35 -0.14 -0.03 -0.04 2.28 1.72 3m1cA1 PRO 69 HB3 -0.52 0.04 0.06 -0.04 2.02 1.56 3m1cA1 PRO 69 HG2 -0.73 0.05 0.02 -0.04 2.03 1.33 3m1cA1 PRO 69 HG3 -1.71 0.04 -0.02 -0.04 2.03 0.30 3m1cA1 PRO 69 HD2 -1.44 0.14 0.16 -0.04 3.68 2.49 3m1cA1 PRO 69 HD3 -1.12 0.23 0.06 -0.04 3.65 2.78 3m1cA1 GLY 70 H -0.11 0.17 0.16 -0.55 8.43 8.10 3m1cA1 GLY 70 HA2 -0.10 0.08 0.37 -0.51 4.01 3.86 3m1cA1 GLY 70 HA3 -0.07 0.03 0.32 -0.51 4.01 3.78 3m1cA1 GLU 71 H -0.12 -0.01 -0.65 -0.55 8.60 7.27 3m1cA1 GLU 71 HA -0.05 0.01 0.15 -0.75 4.29 3.64 3m1cA1 GLU 71 HB2 -0.05 -0.06 0.00 -0.04 2.09 1.95 3m1cA1 GLU 71 HB3 -0.11 -0.01 -0.07 -0.04 1.99 1.76 3m1cA1 GLU 71 HG2 -0.04 0.13 -0.57 -0.04 2.34 1.81 3m1cA1 GLU 71 HG3 -0.03 -0.04 -0.05 -0.04 2.34 2.19 3m1cA1 LEU 72 H -0.16 0.45 -0.40 -0.55 8.37 7.71 3m1cA1 LEU 72 HA -0.05 0.12 0.53 -0.75 4.35 4.20 3m1cA1 LEU 72 HB2 -0.21 0.07 -0.03 -0.04 1.64 1.42 3m1cA1 LEU 72 HB3 -0.07 0.07 -0.12 -0.04 1.64 1.48 3m1cA1 LEU 72 HG -0.13 -0.16 -0.13 -0.04 1.64 1.18 3m1cA1 LEU 72 HD13 -0.29 0.01 -0.11 -0.04 0.93 0.49 3m1cA1 LEU 72 HD23 0.04 0.07 -0.14 -0.04 0.89 0.82 3m1cA1 ASN 73 H -0.07 0.36 -0.22 -0.55 8.53 8.06 3m1cA1 ASN 73 HA -0.04 -0.03 0.27 -0.75 4.76 4.21 3m1cA1 ASN 73 HB2 -0.01 0.23 0.20 -0.04 2.88 3.27 3m1cA1 ASN 73 HB3 -0.01 -0.13 0.21 -0.04 2.79 2.81 3m1cA1 ASN 73 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 3m1cA1 ASN 73 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 3m1cA1 LEU 74 H -0.08 0.09 -0.22 -0.55 8.37 7.62 3m1cA1 LEU 74 HA 0.01 0.26 0.64 -0.75 4.35 4.51 3m1cA1 LEU 74 HB2 -0.12 -0.06 0.07 -0.04 1.64 1.49 3m1cA1 LEU 74 HB3 -0.06 0.01 0.07 -0.04 1.64 1.62 3m1cA1 LEU 74 HG -0.11 -0.07 -0.14 -0.04 1.64 1.28 3m1cA1 LEU 74 HD13 -0.15 -0.01 -0.05 -0.04 0.93 0.69 3m1cA1 LEU 74 HD23 0.15 0.07 -0.18 -0.04 0.89 0.88 3m1cA1 THR 75 H 0.01 0.42 -0.15 -0.55 8.28 8.01 3m1cA1 THR 75 HA -0.01 0.19 0.81 -0.75 4.39 4.63 3m1cA1 THR 75 HB 0.00 -0.10 0.11 -0.04 4.32 4.29 3m1cA1 THR 75 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 3m1cA1 THR 76 H 0.01 0.15 0.14 -0.55 8.28 8.03 3m1cA1 THR 76 HA 0.03 0.17 0.38 -0.75 4.39 4.22 3m1cA1 THR 76 HB 0.01 0.05 0.13 -0.04 4.32 4.47 3m1cA1 THR 76 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 3m1cA1 ALA 77 H 0.02 -0.04 -0.42 -0.55 8.40 7.41 3m1cA1 ALA 77 HA 0.03 0.15 0.51 -0.75 4.34 4.28 3m1cA1 ALA 77 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 3m1cA1 SER 78 H 0.04 0.46 -0.24 -0.55 8.46 8.18 3m1cA1 SER 78 HA 0.05 0.11 0.61 -0.75 4.49 4.50 3m1cA1 SER 78 HB2 0.05 0.11 0.10 -0.04 3.95 4.16 3m1cA1 SER 78 HB3 0.03 -0.16 0.05 -0.04 3.93 3.80 3m1cA1 VAL 79 H 0.09 0.17 -0.03 -0.55 8.24 7.92 3m1cA1 VAL 79 HA 0.30 0.02 0.19 -0.75 4.13 3.89 3m1cA1 VAL 79 HB 0.11 -0.00 0.06 -0.04 2.12 2.25 3m1cA1 VAL 79 HG13 0.23 0.04 -0.12 -0.04 0.97 1.08 3m1cA1 VAL 79 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.84 3m1cA1 PRO 80 HA 0.24 0.18 0.73 -0.51 4.44 5.08 3m1cA1 PRO 80 HB2 0.08 0.02 -0.01 -0.04 2.28 2.33 3m1cA1 PRO 80 HB3 0.12 -0.12 0.16 -0.04 2.02 2.13 3m1cA1 PRO 80 HG2 0.08 -0.01 -0.06 -0.04 2.03 2.00 3m1cA1 PRO 80 HG3 0.13 0.03 -0.06 -0.04 2.03 2.08 3m1cA1 PRO 80 HD2 0.10 0.07 -0.62 -0.04 3.68 3.19 3m1cA1 PRO 80 HD3 0.13 0.09 -0.04 -0.04 3.65 3.78 3m1cA1 MET 81 H 0.03 0.06 0.13 -0.55 8.47 8.14 3m1cA1 MET 81 HA -0.03 -0.11 0.35 -0.75 4.52 3.97 3m1cA1 MET 81 HB2 0.03 -0.07 -0.60 -0.04 2.15 1.47 3m1cA1 MET 81 HB3 0.00 0.45 0.09 -0.04 2.03 2.53 3m1cA1 MET 81 HG2 -0.02 -0.07 0.06 -0.04 2.63 2.55 3m1cA1 MET 81 HG3 -0.00 -0.13 0.04 -0.04 2.56 2.43 3m1cA1 MET 81 HE3 0.00 -0.04 0.01 -0.04 2.10 2.03 3m1cA1 LEU 82 H -0.16 -0.01 -1.28 -0.55 8.37 6.38 3m1cA1 LEU 82 HA -1.54 0.07 0.21 -0.75 4.35 2.33 3m1cA1 LEU 82 HB2 -0.43 0.06 0.13 -0.04 1.64 1.36 3m1cA1 LEU 82 HB3 -1.00 -0.10 0.15 -0.04 1.64 0.65 3m1cA1 LEU 82 HG -0.27 -0.14 -0.46 -0.04 1.64 0.73 3m1cA1 LEU 82 HD13 -0.33 -0.00 -0.04 -0.04 0.93 0.52 3m1cA1 LEU 82 HD23 -0.56 0.04 0.02 -0.04 0.89 0.35 3m1cA1 ARG 83 H -0.43 -0.03 0.20 -0.55 8.46 7.65 3m1cA1 ARG 83 HA -0.06 -0.13 0.39 -0.75 4.34 3.79 3m1cA1 ARG 83 HB2 -0.03 0.48 0.32 -0.04 1.90 2.62 3m1cA1 ARG 83 HB3 0.01 -0.08 0.23 -0.04 1.80 1.92 3m1cA1 ARG 83 HG2 -0.03 -0.13 0.06 -0.04 1.67 1.52 3m1cA1 ARG 83 HG3 -0.10 0.09 -0.09 -0.04 1.67 1.52 3m1cA1 ARG 83 HD2 -0.03 -0.08 0.01 -0.04 3.22 3.07 3m1cA1 ARG 83 HD3 -0.02 0.15 -0.05 -0.04 3.22 3.26 3m1cA1 TRP 84 H -0.10 -0.03 0.05 -0.55 7.97 7.35 3m1cA1 TRP 84 HA -0.05 0.27 0.60 -0.75 4.62 4.68 3m1cA1 TRP 84 HB2 -0.76 -0.06 -0.03 -0.04 3.23 2.33 3m1cA1 TRP 84 HB3 -0.75 -0.01 -0.00 -0.04 3.23 2.43 3m1cA1 TRP 84 HD1 -0.08 0.17 -0.47 -0.04 7.22 6.79 3m1cA1 TRP 84 HE1 -0.03 0.46 0.06 -0.04 10.20 10.64 3m1cA1 TRP 84 HE3 -0.66 -0.05 -0.06 -0.04 7.59 6.77 3m1cA1 TRP 84 HZ2 0.05 0.19 -0.03 -0.04 7.44 7.60 3m1cA1 TRP 84 HZ3 -0.24 -0.02 -0.05 -0.04 7.13 6.78 3m1cA1 TRP 84 HH2 -0.08 -0.02 -0.07 -0.04 7.19 6.98 3m1cA1 TYR 85 H 0.30 -0.03 -0.07 -0.55 8.29 7.94 3m1cA1 TYR 85 HA 0.43 0.06 0.38 -0.75 4.56 4.68 3m1cA1 TYR 85 HB2 0.19 -0.00 0.07 -0.04 3.06 3.28 3m1cA1 TYR 85 HB3 0.11 -0.01 0.09 -0.04 2.98 3.13 3m1cA1 TYR 85 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 3m1cA1 TYR 85 HE2 0.06 0.03 -0.05 -0.04 6.85 6.85 3m1cA1 ALA 86 H 0.03 0.29 0.13 -0.55 8.40 8.30 3m1cA1 ALA 86 HA -0.32 0.09 0.53 -0.75 4.34 3.88 3m1cA1 ALA 86 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.36 3m1cA1 GLU 87 H -0.40 0.17 0.05 -0.55 8.60 7.87 3m1cA1 GLU 87 HA -0.20 0.09 0.28 -0.75 4.29 3.71 3m1cA1 GLU 87 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.13 3m1cA1 GLU 87 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 3m1cA1 GLU 87 HG2 0.24 0.04 0.05 -0.04 2.34 2.63 3m1cA1 GLU 87 HG3 0.14 0.01 0.05 -0.04 2.34 2.50 3m1cA1 ARG 88 H 0.03 0.05 -0.09 -0.55 8.46 7.90 3m1cA1 ARG 88 HA -0.06 0.08 0.42 -0.75 4.34 4.03 3m1cA1 ARG 88 HB2 0.06 0.00 0.06 -0.04 1.90 1.98 3m1cA1 ARG 88 HB3 -0.21 -0.03 0.19 -0.04 1.80 1.71 3m1cA1 ARG 88 HG2 -0.04 0.03 0.05 -0.04 1.67 1.67 3m1cA1 ARG 88 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.62 3m1cA1 ARG 88 HD2 0.02 -0.00 0.02 -0.04 3.22 3.21 3m1cA1 ARG 88 HD3 -0.04 0.00 0.04 -0.04 3.22 3.18 3m1cA1 PHE 89 H 0.12 0.71 -0.56 -0.55 8.34 8.06 3m1cA1 PHE 89 HA -0.01 -0.01 1.13 -0.75 4.62 4.99 3m1cA1 PHE 89 HB2 0.08 0.02 -0.01 -0.04 3.15 3.19 3m1cA1 PHE 89 HB3 0.23 0.07 -0.18 -0.04 3.06 3.15 3m1cA1 PHE 89 HD2 0.05 -0.04 -0.37 -0.04 7.28 6.88 3m1cA1 PHE 89 HE2 -0.05 0.03 -0.13 -0.04 7.38 7.20 3m1cA1 PHE 89 HZ -0.08 -0.01 -0.05 -0.04 7.32 7.14 3m1cA1 CYS 90 H 0.12 0.84 0.38 -0.55 8.50 9.29 3m1cA1 CYS 90 HA -0.03 0.13 0.91 -0.75 4.58 4.84 3m1cA1 CYS 90 HB2 -0.03 -0.03 0.01 -0.04 2.97 2.88 3m1cA1 CYS 90 HB3 -0.02 0.02 0.08 -0.04 2.97 3.01 3m1cA1 PHE 91 H -0.46 0.14 0.14 -0.55 8.34 7.61 3m1cA1 PHE 91 HA -0.40 0.31 1.14 -0.75 4.62 4.91 3m1cA1 PHE 91 HB2 -0.84 0.09 0.01 -0.04 3.15 2.37 3m1cA1 PHE 91 HB3 -1.14 -0.00 -0.04 -0.04 3.06 1.84 3m1cA1 PHE 91 HD2 -0.03 0.02 -0.27 -0.04 7.28 6.95 3m1cA1 PHE 91 HE2 0.22 -0.05 -0.15 -0.04 7.38 7.36 3m1cA1 PHE 91 HZ 0.18 -0.03 -0.05 -0.04 7.32 7.38 3m1cA1 VAL 92 H -0.08 0.63 0.22 -0.55 8.24 8.46 3m1cA1 VAL 92 HA -0.03 0.17 0.90 -0.75 4.13 4.41 3m1cA1 VAL 92 HB -0.03 -0.07 0.14 -0.04 2.12 2.12 3m1cA1 VAL 92 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 3m1cA1 VAL 92 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 3m1cA1 LEU 93 H 0.10 0.19 0.04 -0.55 8.37 8.15 3m1cA1 LEU 93 HA -0.06 0.21 0.92 -0.75 4.35 4.66 3m1cA1 LEU 93 HB2 0.06 -0.03 0.02 -0.04 1.64 1.65 3m1cA1 LEU 93 HB3 0.10 -0.03 0.17 -0.04 1.64 1.83 3m1cA1 LEU 93 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 3m1cA1 LEU 93 HD13 -0.07 0.09 -0.16 -0.04 0.93 0.75 3m1cA1 LEU 93 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 3m1cA1 VAL 94 H -0.01 0.48 0.26 -0.55 8.24 8.42 3m1cA1 VAL 94 HA 0.01 0.14 0.75 -0.75 4.13 4.28 3m1cA1 VAL 94 HB 0.02 -0.14 0.07 -0.04 2.12 2.03 3m1cA1 VAL 94 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 3m1cA1 VAL 94 HG23 -0.00 0.04 -0.07 -0.04 0.95 0.87 3m1cA1 THR 95 H 0.02 0.29 0.21 -0.55 8.28 8.25 3m1cA1 THR 95 HA 0.09 0.03 0.66 -0.75 4.39 4.42 3m1cA1 THR 95 HB -0.05 0.02 0.01 -0.04 4.32 4.26 3m1cA1 THR 95 HG23 0.09 0.02 -0.28 -0.04 1.22 1.01 3m1cA1 THR 96 H 0.10 0.11 0.07 -0.55 8.28 8.01 3m1cA1 THR 96 HA 0.03 0.29 0.79 -0.75 4.39 4.74 3m1cA1 THR 96 HB 0.03 -0.05 0.18 -0.04 4.32 4.44 3m1cA1 THR 96 HG23 0.03 0.03 -0.13 -0.04 1.22 1.11 3m1cA1 ALA 97 H 0.04 0.14 0.15 -0.55 8.40 8.19 3m1cA1 ALA 97 HA 0.05 0.17 0.42 -0.75 4.34 4.22 3m1cA1 ALA 97 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3m1cA1 GLU 98 H 0.06 -0.02 -0.32 -0.55 8.60 7.78 3m1cA1 GLU 98 HA 0.04 0.21 0.40 -0.75 4.29 4.18 3m1cA1 GLU 98 HB2 0.04 -0.05 0.04 -0.04 2.09 2.08 3m1cA1 GLU 98 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 3m1cA1 GLU 98 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 3m1cA1 GLU 98 HG3 0.02 -0.00 -0.07 -0.04 2.34 2.24 3m1cA1 PHE 99 H 0.21 0.29 -0.52 -0.55 8.34 7.76 3m1cA1 PHE 99 HA -0.02 0.12 0.33 -0.75 4.62 4.30 3m1cA1 PHE 99 HB2 0.03 0.01 0.04 -0.04 3.15 3.18 3m1cA1 PHE 99 HB3 0.00 0.03 0.01 -0.04 3.06 3.06 3m1cA1 PHE 99 HD2 -0.02 0.03 -0.12 -0.04 7.28 7.12 3m1cA1 PHE 99 HE2 -0.21 0.05 -0.05 -0.04 7.38 7.14 3m1cA1 PHE 99 HZ -1.56 -0.01 -0.05 -0.04 7.32 5.66 3m1cA1 PRO 100 HA -1.29 0.08 0.21 -0.51 4.44 2.93 3m1cA1 PRO 100 HB2 -0.42 0.03 -0.12 -0.04 2.28 1.73 3m1cA1 PRO 100 HB3 -0.96 0.06 0.04 -0.04 2.02 1.12 3m1cA1 PRO 100 HG2 -0.29 0.01 0.05 -0.04 2.03 1.76 3m1cA1 PRO 100 HG3 -0.51 0.04 -0.02 -0.04 2.03 1.51 3m1cA1 PRO 100 HD2 -0.19 -0.03 0.23 -0.04 3.68 3.66 3m1cA1 PRO 100 HD3 -0.14 0.25 0.58 -0.04 3.65 4.29 3m1cA1 ARG 101 H -0.15 0.21 -0.00 -0.55 8.46 7.97 3m1cA1 ARG 101 HA -0.10 -0.00 0.33 -0.75 4.34 3.81 3m1cA1 ARG 101 HB2 -0.04 0.09 0.10 -0.04 1.90 2.01 3m1cA1 ARG 101 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.72 3m1cA1 ARG 101 HG2 -0.07 -0.03 0.06 -0.04 1.67 1.59 3m1cA1 ARG 101 HG3 -0.06 0.07 0.03 -0.04 1.67 1.67 3m1cA1 ARG 101 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 3m1cA1 ARG 101 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.14 3m1cA1 ASP 102 H -0.02 0.38 -0.34 -0.55 8.40 7.88 3m1cA1 ASP 102 HA 0.00 0.22 0.87 -0.75 4.63 4.97 3m1cA1 ASP 102 HB2 0.02 0.01 0.00 -0.04 2.71 2.71 3m1cA1 ASP 102 HB3 0.06 -0.12 -0.03 -0.04 2.70 2.57 3m1cA1 PRO 103 HA 0.00 0.03 0.21 -0.51 4.44 4.17 3m1cA1 PRO 103 HB2 0.09 0.08 -0.11 -0.04 2.28 2.30 3m1cA1 PRO 103 HB3 0.00 -0.04 0.03 -0.04 2.02 1.97 3m1cA1 PRO 103 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 3m1cA1 PRO 103 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 3m1cA1 PRO 103 HD2 0.03 0.01 0.09 -0.04 3.68 3.77 3m1cA1 PRO 103 HD3 -0.01 0.26 0.26 -0.04 3.65 4.12 3m1cA1 GLY 104 H 0.12 -0.10 -0.84 -0.55 8.43 7.06 3m1cA1 GLY 104 HA2 0.11 -0.13 0.32 -0.51 4.01 3.80 3m1cA1 GLY 104 HA3 0.18 0.22 0.52 -0.51 4.01 4.42 3m1cA1 GLN 105 H 0.04 0.24 0.24 -0.55 8.47 8.45 3m1cA1 GLN 105 HA -0.00 0.01 0.88 -0.75 4.36 4.49 3m1cA1 GLN 105 HB2 -0.01 0.09 -0.04 -0.04 2.15 2.14 3m1cA1 GLN 105 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 3m1cA1 GLN 105 HG2 0.02 -0.10 0.03 -0.04 2.40 2.32 3m1cA1 GLN 105 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 3m1cA1 GLN 105 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 3m1cA1 GLN 105 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 3m1cA1 LEU 106 H -0.09 0.28 -0.26 -0.55 8.37 7.74 3m1cA1 LEU 106 HA -0.21 0.15 0.89 -0.75 4.35 4.43 3m1cA1 LEU 106 HB2 -0.54 0.02 -0.15 -0.04 1.64 0.92 3m1cA1 LEU 106 HB3 -0.30 -0.02 -0.01 -0.04 1.64 1.27 3m1cA1 LEU 106 HG -0.36 0.03 -0.28 -0.04 1.64 0.99 3m1cA1 LEU 106 HD13 -0.91 -0.01 -0.16 -0.04 0.93 -0.19 3m1cA1 LEU 106 HD23 -1.35 0.01 -0.09 -0.04 0.89 -0.59 3m1cA1 LEU 107 H -0.11 0.60 0.25 -0.55 8.37 8.56 3m1cA1 LEU 107 HA 0.02 0.28 0.90 -0.75 4.35 4.80 3m1cA1 LEU 107 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.68 3m1cA1 LEU 107 HB3 0.01 0.02 0.04 -0.04 1.64 1.67 3m1cA1 LEU 107 HG -0.02 -0.05 -0.22 -0.04 1.64 1.31 3m1cA1 LEU 107 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3m1cA1 LEU 107 HD23 0.01 0.06 -0.11 -0.04 0.89 0.80 3m1cA1 TYR 108 H 0.14 0.44 0.25 -0.55 8.29 8.57 3m1cA1 TYR 108 HA 0.11 0.16 1.09 -0.75 4.56 5.17 3m1cA1 TYR 108 HB2 -0.05 0.22 -0.26 -0.04 3.06 2.93 3m1cA1 TYR 108 HB3 -0.01 -0.05 -0.18 -0.04 2.98 2.70 3m1cA1 TYR 108 HD2 -0.10 0.03 -0.25 -0.04 7.15 6.80 3m1cA1 TYR 108 HE2 -0.16 0.01 -0.12 -0.04 6.85 6.54 3m1cA1 ILE 109 H 0.18 0.71 0.31 -0.55 8.25 8.90 3m1cA1 ILE 109 HA 0.12 0.24 0.88 -0.75 4.18 4.66 3m1cA1 ILE 109 HB 0.07 -0.04 -0.15 -0.04 1.89 1.73 3m1cA1 ILE 109 HG12 0.03 0.06 0.01 -0.04 1.49 1.55 3m1cA1 ILE 109 HG13 0.12 0.05 0.09 -0.04 1.21 1.42 3m1cA1 ILE 109 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 3m1cA1 ILE 109 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.85 3m1cA1 PRO 110 HA -0.93 0.18 0.77 -0.51 4.44 3.94 3m1cA1 PRO 110 HB2 -0.63 -0.12 0.05 -0.04 2.28 1.54 3m1cA1 PRO 110 HB3 -0.94 0.05 0.14 -0.04 2.02 1.23 3m1cA1 PRO 110 HG2 -1.79 -0.04 0.14 -0.04 2.03 0.30 3m1cA1 PRO 110 HG3 -1.00 0.07 0.11 -0.04 2.03 1.16 3m1cA1 PRO 110 HD2 -0.27 0.15 0.27 -0.04 3.68 3.79 3m1cA1 PRO 110 HD3 -0.11 0.21 0.12 -0.04 3.65 3.83 3m1cA1 LYS 111 H -0.27 0.59 0.33 -0.55 8.42 8.51 3m1cA1 LYS 111 HA -0.06 0.08 0.27 -0.75 4.32 3.86 3m1cA1 LYS 111 HB2 -0.10 0.00 0.09 -0.04 1.87 1.82 3m1cA1 LYS 111 HB3 -0.05 -0.02 -0.04 -0.04 1.79 1.64 3m1cA1 LYS 111 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.29 3m1cA1 LYS 111 HG3 -0.04 0.00 -0.30 -0.04 1.46 1.08 3m1cA1 LYS 111 HD2 -0.01 0.08 -0.00 -0.04 1.69 1.72 3m1cA1 LYS 111 HD3 -0.01 -0.08 -0.04 -0.04 1.68 1.51 3m1cA1 LYS 111 HE2 0.04 -0.08 0.00 -0.04 2.99 2.91 3m1cA1 LYS 111 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 3m1cA1 THR 112 H -0.14 0.12 -0.21 -0.55 8.28 7.51 3m1cA1 THR 112 HA 0.01 0.05 0.27 -0.75 4.39 3.97 3m1cA1 THR 112 HB 0.07 0.06 0.03 -0.04 4.32 4.45 3m1cA1 THR 112 HG23 -0.03 -0.00 0.05 -0.04 1.22 1.20 3m1cA1 TYR 113 H 0.07 0.48 -0.42 -0.55 8.29 7.87 3m1cA1 TYR 113 HA -0.03 0.07 0.51 -0.75 4.56 4.35 3m1cA1 TYR 113 HB2 -0.04 0.20 0.07 -0.04 3.06 3.25 3m1cA1 TYR 113 HB3 -0.02 -0.02 0.09 -0.04 2.98 2.99 3m1cA1 TYR 113 HD2 -0.03 -0.04 -0.11 -0.04 7.15 6.93 3m1cA1 TYR 113 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.79 3m1cA1 LEU 114 H 0.05 0.68 -0.24 -0.55 8.37 8.32 3m1cA1 LEU 114 HA 0.02 0.15 0.84 -0.75 4.35 4.60 3m1cA1 LEU 114 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 3m1cA1 LEU 114 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.59 3m1cA1 LEU 114 HG 0.03 -0.01 -0.21 -0.04 1.64 1.41 3m1cA1 LEU 114 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3m1cA1 LEU 114 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 3m1cA1 LEU 115 H 0.03 0.31 -0.30 -0.55 8.37 7.85 3m1cA1 LEU 115 HA -0.01 0.20 0.60 -0.75 4.35 4.38 3m1cA1 LEU 115 HB2 0.01 0.01 0.05 -0.04 1.64 1.68 3m1cA1 LEU 115 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 3m1cA1 LEU 115 HG -0.01 0.12 -0.20 -0.04 1.64 1.50 3m1cA1 LEU 115 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.74 3m1cA1 LEU 115 HD23 -0.03 0.02 -0.15 -0.04 0.89 0.69 3m1cA1 ALA 137 HA 0.12 -0.03 0.15 -0.75 4.34 3.83 3m1cA1 ALA 137 HB3 0.08 -0.01 0.01 -0.04 1.41 1.44 3m1cA1 GLU 138 H 0.13 0.11 0.08 -0.55 8.60 8.37 3m1cA1 GLU 138 HA 0.45 0.13 0.72 -0.75 4.29 4.84 3m1cA1 GLU 138 HB2 0.12 -0.04 -0.01 -0.04 2.09 2.11 3m1cA1 GLU 138 HB3 0.13 -0.01 0.11 -0.04 1.99 2.18 3m1cA1 GLU 138 HG2 0.23 0.13 -0.13 -0.04 2.34 2.53 3m1cA1 GLU 138 HG3 0.15 -0.06 0.01 -0.04 2.34 2.40 3m1cA1 VAL 139 H 0.11 0.07 0.05 -0.55 8.24 7.91 3m1cA1 VAL 139 HA 0.01 0.38 0.83 -0.75 4.13 4.60 3m1cA1 VAL 139 HB 0.13 -0.08 0.10 -0.04 2.12 2.23 3m1cA1 VAL 139 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 3m1cA1 VAL 139 HG23 0.13 0.02 -0.18 -0.04 0.95 0.89 3m1cA1 THR 140 H -0.04 0.51 0.17 -0.55 8.28 8.37 3m1cA1 THR 140 HA 0.01 0.19 1.02 -0.75 4.39 4.85 3m1cA1 THR 140 HB -0.03 0.07 -0.04 -0.04 4.32 4.27 3m1cA1 THR 140 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 3m1cA1 GLN 141 H -0.01 0.15 0.17 -0.55 8.47 8.23 3m1cA1 GLN 141 HA 0.02 0.19 0.74 -0.75 4.36 4.55 3m1cA1 GLN 141 HB2 -0.03 -0.03 0.15 -0.04 2.15 2.20 3m1cA1 GLN 141 HB3 -0.02 -0.00 -0.09 -0.04 2.02 1.87 3m1cA1 GLN 141 HG2 0.12 0.07 -0.04 -0.04 2.40 2.51 3m1cA1 GLN 141 HG3 0.05 -0.02 -0.02 -0.04 2.39 2.35 3m1cA1 GLN 141 HE21 0.04 0.14 0.16 -0.04 6.97 7.26 3m1cA1 GLN 141 HE22 0.03 -0.08 0.09 -0.04 7.69 7.69 3m1cA1 LEU 142 H -0.02 0.72 0.20 -0.55 8.37 8.73 3m1cA1 LEU 142 HA -0.16 0.11 0.81 -0.75 4.35 4.36 3m1cA1 LEU 142 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.62 3m1cA1 LEU 142 HB3 -0.09 -0.03 -0.03 -0.04 1.64 1.46 3m1cA1 LEU 142 HG -0.05 0.08 -0.14 -0.04 1.64 1.50 3m1cA1 LEU 142 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 3m1cA1 LEU 142 HD23 -0.08 -0.04 -0.42 -0.04 0.89 0.31 3m1cA1 LYS 143 H -0.36 0.22 0.10 -0.55 8.42 7.82 3m1cA1 LYS 143 HA -1.83 0.11 0.64 -0.75 4.32 2.48 3m1cA1 LYS 143 HB2 -0.50 0.01 0.08 -0.04 1.87 1.41 3m1cA1 LYS 143 HB3 -0.96 -0.00 -0.03 -0.04 1.79 0.76 3m1cA1 LYS 143 HG2 -1.75 -0.01 -0.12 -0.04 1.46 -0.46 3m1cA1 LYS 143 HG3 -0.60 0.01 -0.32 -0.04 1.46 0.52 3m1cA1 LYS 143 HD2 -0.24 0.03 -0.01 -0.04 1.69 1.43 3m1cA1 LYS 143 HD3 -0.29 -0.01 -0.02 -0.04 1.68 1.32 3m1cA1 LYS 143 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3m1cA1 LYS 143 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 3m1cA1 GLY 144 H -1.35 0.13 0.15 -0.55 8.43 6.81 3m1cA1 GLY 144 HA2 -0.09 0.02 0.32 -0.51 4.01 3.74 3m1cA1 GLY 144 HA3 -0.18 0.24 0.87 -0.51 4.01 4.43 3m1cA1 LEU 145 H -0.03 0.12 0.19 -0.55 8.37 8.10 3m1cA1 LEU 145 HA 0.05 0.18 0.90 -0.75 4.35 4.72 3m1cA1 LEU 145 HB2 -0.02 0.00 0.12 -0.04 1.64 1.71 3m1cA1 LEU 145 HB3 -0.00 0.01 0.03 -0.04 1.64 1.64 3m1cA1 LEU 145 HG 0.07 -0.04 -0.07 -0.04 1.64 1.56 3m1cA1 LEU 145 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3m1cA1 LEU 145 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 3m1cA1 SER 146 H -0.09 0.17 0.19 -0.55 8.46 8.18 3m1cA1 SER 146 HA -0.11 0.13 0.87 -0.75 4.49 4.62 3m1cA1 SER 146 HB2 -0.57 0.01 0.09 -0.04 3.95 3.44 3m1cA1 SER 146 HB3 -0.20 0.02 -0.02 -0.04 3.93 3.69 3m1cA1 HIS 147 H 0.27 0.18 -0.06 -0.55 8.41 8.25 3m1cA1 HIS 147 HA -0.03 0.08 0.34 -0.75 4.63 4.26 3m1cA1 HIS 147 HB2 -0.04 0.04 0.17 -0.04 3.26 3.39 3m1cA1 HIS 147 HB3 -0.03 0.03 0.09 -0.04 3.20 3.25 3m1cA1 HIS 147 HD2 -0.02 0.01 0.01 -0.04 6.97 6.92 3m1cA1 HIS 147 HE1 -0.03 0.03 -0.04 -0.04 7.75 7.66 3m1cA1 ASN 148 H -0.02 0.14 -0.53 -0.55 8.53 7.58 3m1cA1 ASN 148 HA -0.02 0.15 0.49 -0.75 4.76 4.62 3m1cA1 ASN 148 HB2 -0.06 0.08 -0.44 -0.04 2.88 2.42 3m1cA1 ASN 148 HB3 -0.00 0.09 -0.18 -0.04 2.79 2.66 3m1cA1 ASN 148 HD21 0.14 -0.02 0.05 -0.04 7.03 7.16 3m1cA1 ASN 148 HD22 -0.02 0.11 -0.19 -0.04 7.74 7.61 3m1cA1 PRO 149 HA -0.02 0.10 0.38 -0.51 4.44 4.39 3m1cA1 PRO 149 HB2 -0.07 0.02 -0.04 -0.04 2.28 2.15 3m1cA1 PRO 149 HB3 -0.05 0.04 0.07 -0.04 2.02 2.03 3m1cA1 PRO 149 HG2 -0.08 0.03 0.04 -0.04 2.03 1.98 3m1cA1 PRO 149 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 3m1cA1 PRO 149 HD2 -0.05 0.05 0.16 -0.04 3.68 3.81 3m1cA1 PRO 149 HD3 -0.03 0.36 0.33 -0.04 3.65 4.27 3m1cA1 GLY 150 H -0.02 0.14 -0.29 -0.55 8.43 7.72 3m1cA1 GLY 150 HA2 -0.03 0.12 0.45 -0.51 4.01 4.04 3m1cA1 GLY 150 HA3 -0.01 0.07 0.22 -0.51 4.01 3.79 3m1cA1 ALA 151 H 0.02 0.37 -0.47 -0.55 8.40 7.76 3m1cA1 ALA 151 HA 0.09 0.06 0.31 -0.75 4.34 4.04 3m1cA1 ALA 151 HB3 0.03 -0.01 0.18 -0.04 1.41 1.57 3m1cA1 SER 152 H 0.00 0.23 -0.20 -0.55 8.46 7.94 3m1cA1 SER 152 HA 0.00 0.03 0.30 -0.75 4.49 4.07 3m1cA1 SER 152 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 3m1cA1 SER 152 HB3 -0.01 0.07 0.02 -0.04 3.93 3.96 3m1cA1 ALA 153 H -0.01 0.40 -0.39 -0.55 8.40 7.85 3m1cA1 ALA 153 HA -0.01 0.06 0.41 -0.75 4.34 4.04 3m1cA1 ALA 153 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 3m1cA1 LEU 154 H 0.01 0.45 -0.03 -0.55 8.37 8.25 3m1cA1 LEU 154 HA -0.00 0.05 0.67 -0.75 4.35 4.32 3m1cA1 LEU 154 HB2 0.04 0.15 0.21 -0.04 1.64 2.01 3m1cA1 LEU 154 HB3 0.01 0.01 0.00 -0.04 1.64 1.62 3m1cA1 LEU 154 HG 0.03 -0.00 -0.00 -0.04 1.64 1.63 3m1cA1 LEU 154 HD13 0.13 -0.02 -0.06 -0.04 0.93 0.94 3m1cA1 LEU 154 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 3m1cA1 LEU 155 H 0.02 0.51 0.03 -0.55 8.37 8.38 3m1cA1 LEU 155 HA 0.01 0.06 0.37 -0.75 4.35 4.03 3m1cA1 LEU 155 HB2 0.00 0.03 0.06 -0.04 1.64 1.69 3m1cA1 LEU 155 HB3 -0.00 -0.02 0.04 -0.04 1.64 1.62 3m1cA1 LEU 155 HG 0.03 0.06 -0.02 -0.04 1.64 1.67 3m1cA1 LEU 155 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 3m1cA1 LEU 155 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 3m1cA1 ARG 156 H -0.00 0.15 -0.64 -0.55 8.46 7.41 3m1cA1 ARG 156 HA -0.01 0.07 0.64 -0.75 4.34 4.30 3m1cA1 ARG 156 HB2 -0.01 0.06 0.02 -0.04 1.90 1.93 3m1cA1 ARG 156 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.74 3m1cA1 ARG 156 HG2 -0.01 -0.07 -0.03 -0.04 1.67 1.53 3m1cA1 ARG 156 HG3 -0.01 0.44 0.10 -0.04 1.67 2.15 3m1cA1 ARG 156 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3m1cA1 ARG 156 HD3 -0.01 -0.04 -0.00 -0.04 3.22 3.13 3m1cA1 SER 157 H -0.01 0.35 -0.31 -0.55 8.46 7.94 3m1cA1 SER 157 HA 0.02 0.01 0.24 -0.75 4.49 3.99 3m1cA1 SER 157 HB2 0.05 -0.11 0.18 -0.04 3.95 4.02 3m1cA1 SER 157 HB3 0.00 0.19 0.29 -0.04 3.93 4.37 3m1cA1 ARG 158 H 0.03 0.11 0.15 -0.55 8.46 8.21 3m1cA1 ARG 158 HA -0.12 0.32 0.91 -0.75 4.34 4.70 3m1cA1 ARG 158 HB2 0.07 0.00 0.09 -0.04 1.90 2.02 3m1cA1 ARG 158 HB3 -0.15 -0.18 0.19 -0.04 1.80 1.63 3m1cA1 ARG 158 HG2 -0.02 0.09 0.01 -0.04 1.67 1.70 3m1cA1 ARG 158 HG3 0.02 0.05 -0.08 -0.04 1.67 1.63 3m1cA1 ARG 158 HD2 0.03 -0.07 0.01 -0.04 3.22 3.15 3m1cA1 ARG 158 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 3m1cA1 ALA 159 H -0.25 0.12 -0.09 -0.55 8.40 7.63 3m1cA1 ALA 159 HA -1.57 -0.07 0.40 -0.75 4.34 2.35 3m1cA1 ALA 159 HB3 -0.39 0.06 0.06 -0.04 1.41 1.10 3m1cA1 TRP 160 H -0.88 0.38 0.34 -0.55 7.97 7.26 3m1cA1 TRP 160 HA -0.15 0.04 0.39 -0.75 4.62 4.15 3m1cA1 TRP 160 HB2 -0.13 0.24 0.12 -0.04 3.23 3.41 3m1cA1 TRP 160 HB3 -0.09 -0.07 0.14 -0.04 3.23 3.16 3m1cA1 TRP 160 HD1 -0.13 0.11 -0.20 -0.04 7.22 6.96 3m1cA1 TRP 160 HE1 -0.12 0.46 0.08 -0.04 10.20 10.58 3m1cA1 TRP 160 HE3 -0.05 0.05 0.06 -0.04 7.59 7.60 3m1cA1 TRP 160 HZ2 -0.06 0.07 -0.14 -0.04 7.44 7.27 3m1cA1 TRP 160 HZ3 -0.00 -0.02 -0.08 -0.04 7.13 6.99 3m1cA1 TRP 160 HH2 -0.01 0.22 -0.09 -0.04 7.19 7.28 3m1cA1 VAL 161 H -0.24 0.44 -0.72 -0.55 8.24 7.17 3m1cA1 VAL 161 HA -0.01 0.11 0.78 -0.75 4.13 4.25 3m1cA1 VAL 161 HB -0.13 0.02 0.14 -0.04 2.12 2.10 3m1cA1 VAL 161 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 3m1cA1 VAL 161 HG23 -0.04 0.06 -0.11 -0.04 0.95 0.82 3m1cA1 THR 162 H -0.30 0.26 0.20 -0.55 8.28 7.90 3m1cA1 THR 162 HA -0.02 0.25 0.94 -0.75 4.39 4.81 3m1cA1 THR 162 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 3m1cA1 THR 162 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 3m1cA1 PHE 163 H -0.63 0.08 0.13 -0.55 8.34 7.36 3m1cA1 PHE 163 HA -0.05 0.28 0.74 -0.75 4.62 4.83 3m1cA1 PHE 163 HB2 -0.13 0.01 -0.01 -0.04 3.15 2.98 3m1cA1 PHE 163 HB3 -0.08 0.09 -0.04 -0.04 3.06 2.99 3m1cA1 PHE 163 HD2 -0.22 -0.04 -0.19 -0.04 7.28 6.78 3m1cA1 PHE 163 HE2 -0.21 0.15 0.01 -0.04 7.38 7.29 3m1cA1 PHE 163 HZ -0.15 0.04 -0.04 -0.04 7.32 7.13 3m1cA1 ALA 164 H 0.08 0.27 0.03 -0.55 8.40 8.24 3m1cA1 ALA 164 HA -0.47 0.13 0.79 -0.75 4.34 4.04 3m1cA1 ALA 164 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 3m1cA1 ALA 165 H -0.55 0.21 -0.04 -0.55 8.40 7.47 3m1cA1 ALA 165 HA -0.08 0.14 0.31 -0.75 4.34 3.96 3m1cA1 ALA 165 HB3 -0.13 0.01 0.05 -0.04 1.41 1.30 3m1cA1 ALA 166 H -0.14 -0.02 -0.52 -0.55 8.40 7.17 3m1cA1 ALA 166 HA 0.07 0.13 0.75 -0.75 4.34 4.54 3m1cA1 ALA 166 HB3 0.18 0.01 0.05 -0.04 1.41 1.62 3m1cA1 PRO 167 HA 0.20 -0.03 0.30 -0.51 4.44 4.39 3m1cA1 PRO 167 HB2 0.09 0.09 -0.10 -0.04 2.28 2.31 3m1cA1 PRO 167 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 3m1cA1 PRO 167 HG2 0.07 0.12 0.05 -0.04 2.03 2.23 3m1cA1 PRO 167 HG3 0.07 0.16 0.10 -0.04 2.03 2.33 3m1cA1 PRO 167 HD2 0.08 0.07 0.07 -0.04 3.68 3.85 3m1cA1 PRO 167 HD3 0.04 0.11 -0.34 -0.04 3.65 3.42 3m1cA1 ASP 168 H 0.11 0.06 0.13 -0.55 8.40 8.14 3m1cA1 ASP 168 HA 0.07 0.07 0.49 -0.75 4.63 4.51 3m1cA1 ASP 168 HB2 0.06 -0.03 0.14 -0.04 2.71 2.83 3m1cA1 ASP 168 HB3 0.04 0.03 -0.07 -0.04 2.70 2.66 3m1cA1 ARG 169 H 0.07 0.19 0.21 -0.55 8.46 8.38 3m1cA1 ARG 169 HA 0.07 0.10 0.64 -0.75 4.34 4.39 3m1cA1 ARG 169 HB2 0.09 -0.07 0.06 -0.04 1.90 1.94 3m1cA1 ARG 169 HB3 0.11 0.13 0.11 -0.04 1.80 2.10 3m1cA1 ARG 169 HG2 0.07 -0.06 0.22 -0.04 1.67 1.86 3m1cA1 ARG 169 HG3 0.07 -0.10 0.07 -0.04 1.67 1.67 3m1cA1 ARG 169 HD2 0.12 0.00 0.05 -0.04 3.22 3.34 3m1cA1 ARG 169 HD3 0.10 0.09 0.06 -0.04 3.22 3.43 3m1cA1 GLU 170 H 0.04 0.26 0.10 -0.55 8.60 8.45 3m1cA1 GLU 170 HA 0.03 0.17 0.87 -0.75 4.29 4.61 3m1cA1 GLU 170 HB2 0.03 0.05 0.04 -0.04 2.09 2.17 3m1cA1 GLU 170 HB3 0.02 0.01 0.20 -0.04 1.99 2.18 3m1cA1 GLU 170 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 3m1cA1 GLU 170 HG3 0.02 -0.00 0.00 -0.04 2.34 2.31 3m1cA1 GLY 171 H 0.04 0.32 -0.11 -0.55 8.43 8.13 3m1cA1 GLY 171 HA2 0.03 0.05 0.22 -0.51 4.01 3.80 3m1cA1 GLY 171 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 3m1cA1 LEU 172 H 0.04 -0.07 -0.62 -0.55 8.37 7.17 3m1cA1 LEU 172 HA -0.03 0.05 0.40 -0.75 4.35 4.01 3m1cA1 LEU 172 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.60 3m1cA1 LEU 172 HB3 0.09 -0.04 0.03 -0.04 1.64 1.68 3m1cA1 LEU 172 HG 0.06 0.03 -0.40 -0.04 1.64 1.29 3m1cA1 LEU 172 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.63 3m1cA1 LEU 172 HD23 0.17 0.00 -0.10 -0.04 0.89 0.92 3m1cA1 THR 173 H -0.13 0.16 0.19 -0.55 8.28 7.94 3m1cA1 THR 173 HA 0.07 0.18 0.78 -0.75 4.39 4.66 3m1cA1 THR 173 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 3m1cA1 THR 173 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.02 3m1cA1 PHE 174 H 0.22 0.22 -0.01 -0.55 8.34 8.23 3m1cA1 PHE 174 HA -0.01 0.19 0.87 -0.75 4.62 4.92 3m1cA1 PHE 174 HB2 -0.03 0.06 -0.37 -0.04 3.15 2.78 3m1cA1 PHE 174 HB3 -0.03 0.09 -0.03 -0.04 3.06 3.05 3m1cA1 PHE 174 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.10 3m1cA1 PHE 174 HE2 0.01 0.00 -0.24 -0.04 7.38 7.11 3m1cA1 PHE 174 HZ 0.02 -0.04 -0.18 -0.04 7.32 7.08 3m1cA1 PRO 175 HA 0.04 -0.05 0.26 -0.51 4.44 4.17 3m1cA1 PRO 175 HB2 0.01 0.13 -0.04 -0.04 2.28 2.35 3m1cA1 PRO 175 HB3 0.01 -0.04 0.09 -0.04 2.02 2.03 3m1cA1 PRO 175 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 3m1cA1 PRO 175 HG3 -0.02 -0.02 -0.01 -0.04 2.03 1.94 3m1cA1 PRO 175 HD2 -0.02 0.10 0.07 -0.04 3.68 3.79 3m1cA1 PRO 175 HD3 -0.09 0.31 -0.12 -0.04 3.65 3.71 3m1cA1 ARG 176 H 0.03 -0.01 0.18 -0.55 8.46 8.11 3m1cA1 ARG 176 HA 0.03 0.15 0.62 -0.75 4.34 4.39 3m1cA1 ARG 176 HB2 0.02 -0.05 0.17 -0.04 1.90 2.00 3m1cA1 ARG 176 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.66 3m1cA1 ARG 176 HG2 0.02 0.04 0.02 -0.04 1.67 1.71 3m1cA1 ARG 176 HG3 0.02 0.12 0.06 -0.04 1.67 1.84 3m1cA1 ARG 176 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.09 3m1cA1 ARG 176 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 3m1cA1 GLY 177 H 0.03 0.21 0.17 -0.55 8.43 8.29 3m1cA1 GLY 177 HA2 0.02 0.13 0.92 -0.51 4.01 4.57 3m1cA1 GLY 177 HA3 0.03 0.11 0.27 -0.51 4.01 3.91 3m1cA1 ASP 178 H 0.02 0.11 0.13 -0.55 8.40 8.11 3m1cA1 ASP 178 HA 0.01 0.08 0.53 -0.75 4.63 4.49 3m1cA1 ASP 178 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 3m1cA1 ASP 178 HB3 0.00 -0.03 0.10 -0.04 2.70 2.72 3m1cA1 ASP 179 H -0.01 0.10 0.15 -0.55 8.40 8.09 3m1cA1 ASP 179 HA -0.02 -0.28 0.45 -0.75 4.63 4.03 3m1cA1 ASP 179 HB2 0.02 0.00 -0.40 -0.04 2.71 2.30 3m1cA1 ASP 179 HB3 0.05 0.14 0.10 -0.04 2.70 2.94 3m1cA1 GLY 180 H 0.03 0.24 -1.30 -0.55 8.43 6.85 3m1cA1 GLY 180 HA2 0.06 0.05 0.34 -0.51 4.01 3.95 3m1cA1 GLY 180 HA3 0.04 0.10 0.28 -0.51 4.01 3.92 3m1cA1 ALA 181 H 0.07 0.25 0.14 -0.55 8.40 8.32 3m1cA1 ALA 181 HA 0.06 -0.05 0.28 -0.75 4.34 3.87 3m1cA1 ALA 181 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 3m1cA1 THR 182 H 0.09 0.31 0.17 -0.55 8.28 8.29 3m1cA1 THR 182 HA 0.04 0.25 0.85 -0.75 4.39 4.78 3m1cA1 THR 182 HB 0.06 -0.10 0.12 -0.04 4.32 4.36 3m1cA1 THR 182 HG23 0.04 0.12 -0.10 -0.04 1.22 1.23 3m1cA1 GLU 183 H 0.03 0.18 0.09 -0.55 8.60 8.37 3m1cA1 GLU 183 HA 0.01 0.12 0.32 -0.75 4.29 3.99 3m1cA1 GLU 183 HB2 0.02 -0.07 0.08 -0.04 2.09 2.08 3m1cA1 GLU 183 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 3m1cA1 GLU 183 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 3m1cA1 GLU 183 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 3m1cA1 ARG 184 H 0.05 -0.03 -0.35 -0.55 8.46 7.58 3m1cA1 ARG 184 HA -0.07 0.09 0.51 -0.75 4.34 4.12 3m1cA1 ARG 184 HB2 0.22 -0.05 0.02 -0.04 1.90 2.05 3m1cA1 ARG 184 HB3 -0.16 0.03 -0.01 -0.04 1.80 1.62 3m1cA1 ARG 184 HG2 0.00 0.02 -0.01 -0.04 1.67 1.64 3m1cA1 ARG 184 HG3 0.05 -0.05 0.01 -0.04 1.67 1.65 3m1cA1 ARG 184 HD2 0.13 0.01 -0.00 -0.04 3.22 3.31 3m1cA1 ARG 184 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 3m1cA1 HIS 185 H 0.22 0.01 -0.17 -0.55 8.41 7.92 3m1cA1 HIS 185 HA 0.01 0.24 0.86 -0.75 4.63 4.99 3m1cA1 HIS 185 HB2 0.02 -0.16 -0.06 -0.04 3.26 3.02 3m1cA1 HIS 185 HB3 0.01 0.16 0.04 -0.04 3.20 3.37 3m1cA1 HIS 185 HD2 0.01 0.09 0.06 -0.04 6.97 7.09 3m1cA1 HIS 185 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.64 3m1cA1 PRO 186 HA 0.03 0.08 0.28 -0.51 4.44 4.32 3m1cA1 PRO 186 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.16 3m1cA1 PRO 186 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 3m1cA1 PRO 186 HG2 -0.01 0.00 0.01 -0.04 2.03 1.99 3m1cA1 PRO 186 HG3 -0.01 0.13 -0.03 -0.04 2.03 2.08 3m1cA1 PRO 186 HD2 0.01 0.05 0.12 -0.04 3.68 3.81 3m1cA1 PRO 186 HD3 -0.02 0.34 -0.22 -0.04 3.65 3.71 3m1cA1 ASP 187 H 0.07 -0.03 -0.56 -0.55 8.40 7.34 3m1cA1 ASP 187 HA 0.06 0.21 0.74 -0.75 4.63 4.88 3m1cA1 ASP 187 HB2 0.06 0.02 -0.02 -0.04 2.71 2.73 3m1cA1 ASP 187 HB3 0.05 -0.08 -0.05 -0.04 2.70 2.57 3m1cA1 GLY 188 H 0.10 -0.01 -0.13 -0.55 8.43 7.85 3m1cA1 GLY 188 HA2 0.04 0.13 0.28 -0.51 4.01 3.96 3m1cA1 GLY 188 HA3 0.03 0.34 0.68 -0.51 4.01 4.56 3m1cA1 ARG 189 H -0.04 0.29 0.03 -0.55 8.46 8.18 3m1cA1 ARG 189 HA -0.54 0.07 0.53 -0.75 4.34 3.64 3m1cA1 ARG 189 HB2 -0.09 -0.11 0.21 -0.04 1.90 1.87 3m1cA1 ARG 189 HB3 -0.21 0.03 0.08 -0.04 1.80 1.66 3m1cA1 ARG 189 HG2 -0.11 0.01 -0.01 -0.04 1.67 1.51 3m1cA1 ARG 189 HG3 -0.05 0.01 -0.03 -0.04 1.67 1.56 3m1cA1 ARG 189 HD2 -0.03 0.06 0.01 -0.04 3.22 3.22 3m1cA1 ARG 189 HD3 -0.05 -0.08 0.06 -0.04 3.22 3.10 3m1cA1 ARG 190 H -0.05 0.10 0.06 -0.55 8.46 8.02 3m1cA1 ARG 190 HA -0.04 0.18 0.63 -0.75 4.34 4.35 3m1cA1 ARG 190 HB2 -0.02 -0.08 0.10 -0.04 1.90 1.85 3m1cA1 ARG 190 HB3 -0.01 0.08 0.10 -0.04 1.80 1.92 3m1cA1 ARG 190 HG2 -0.01 0.02 0.04 -0.04 1.67 1.68 3m1cA1 ARG 190 HG3 -0.03 -0.01 -0.05 -0.04 1.67 1.54 3m1cA1 ARG 190 HD2 0.00 0.06 -0.01 -0.04 3.22 3.23 3m1cA1 ARG 190 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 3m1cA1 ASN 191 H -0.02 0.01 -0.70 -0.55 8.53 7.28 3m1cA1 ASN 191 HA -0.03 0.01 0.53 -0.75 4.76 4.52 3m1cA1 ASN 191 HB2 0.02 0.23 -0.17 -0.04 2.88 2.92 3m1cA1 ASN 191 HB3 0.03 0.10 -0.16 -0.04 2.79 2.73 3m1cA1 ASN 191 HD21 0.04 -0.07 -0.12 -0.04 7.03 6.84 3m1cA1 ASN 191 HD22 0.05 0.05 -0.21 -0.04 7.74 7.59 3m1cA1 ALA 192 H -0.01 0.06 0.04 -0.55 8.40 7.93 3m1cA1 ALA 192 HA 0.03 0.19 0.57 -0.75 4.34 4.37 3m1cA1 ALA 192 HB3 0.01 -0.00 -0.00 -0.04 1.41 1.38 3m1cA1 PRO 193 HA 0.06 -0.03 0.07 -0.51 4.44 4.03 3m1cA1 PRO 193 HB2 0.07 0.04 -0.14 -0.04 2.28 2.21 3m1cA1 PRO 193 HB3 0.06 0.05 0.01 -0.04 2.02 2.10 3m1cA1 PRO 193 HG2 0.05 0.03 -0.02 -0.04 2.03 2.05 3m1cA1 PRO 193 HG3 0.05 0.02 -0.05 -0.04 2.03 2.01 3m1cA1 PRO 193 HD2 0.05 0.09 0.00 -0.04 3.68 3.78 3m1cA1 PRO 193 HD3 0.04 0.23 -0.09 -0.04 3.65 3.80 3m1cA1 PRO 194 HA 0.15 0.08 0.63 -0.51 4.44 4.78 3m1cA1 PRO 194 HB2 0.31 0.12 0.04 -0.04 2.28 2.70 3m1cA1 PRO 194 HB3 0.21 -0.11 0.15 -0.04 2.02 2.23 3m1cA1 PRO 194 HG2 0.12 0.08 0.15 -0.04 2.03 2.34 3m1cA1 PRO 194 HG3 0.13 0.00 0.03 -0.04 2.03 2.14 3m1cA1 PRO 194 HD2 0.12 0.12 0.13 -0.04 3.68 4.02 3m1cA1 PRO 194 HD3 0.08 -0.05 0.01 -0.04 3.65 3.64 3m1cA1 PRO 195 HA 0.05 0.03 0.23 -0.51 4.44 4.24 3m1cA1 PRO 195 HB2 0.10 0.10 -0.07 -0.04 2.28 2.37 3m1cA1 PRO 195 HB3 0.06 -0.02 0.07 -0.04 2.02 2.10 3m1cA1 PRO 195 HG2 0.14 -0.01 0.05 -0.04 2.03 2.17 3m1cA1 PRO 195 HG3 0.09 0.08 0.10 -0.04 2.03 2.26 3m1cA1 PRO 195 HD2 0.20 0.03 0.13 -0.04 3.68 4.00 3m1cA1 PRO 195 HD3 0.13 0.10 0.30 -0.04 3.65 4.14 3m1cA1 GLY 196 H -0.11 0.03 0.11 -0.55 8.43 7.90 3m1cA1 GLY 196 HA2 -0.97 0.18 0.59 -0.51 4.01 3.31 3m1cA1 GLY 196 HA3 -0.35 0.01 0.28 -0.51 4.01 3.45 3m1cA1 PRO 197 HA -1.66 0.05 0.54 -0.51 4.44 2.85 3m1cA1 PRO 197 HB2 -0.86 0.09 -0.04 -0.04 2.28 1.42 3m1cA1 PRO 197 HB3 -2.40 -0.06 0.01 -0.04 2.02 -0.47 3m1cA1 PRO 197 HG2 -0.50 0.01 0.08 -0.04 2.03 1.58 3m1cA1 PRO 197 HG3 -0.55 0.08 -0.01 -0.04 2.03 1.50 3m1cA1 PRO 197 HD2 -0.62 0.09 0.21 -0.04 3.68 3.31 3m1cA1 PRO 197 HD3 -1.13 0.09 0.05 -0.04 3.65 2.63 3m1cA1 PRO 198 HA -0.14 0.02 0.30 -0.51 4.44 4.12 3m1cA1 PRO 198 HB2 -0.05 0.07 -0.09 -0.04 2.28 2.16 3m1cA1 PRO 198 HB3 -0.04 -0.04 0.09 -0.04 2.02 2.00 3m1cA1 PRO 198 HG2 0.07 0.00 0.06 -0.04 2.03 2.13 3m1cA1 PRO 198 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 3m1cA1 PRO 198 HD2 -0.19 0.06 0.14 -0.04 3.68 3.65 3m1cA1 PRO 198 HD3 -0.13 0.17 0.25 -0.04 3.65 3.91 3m1cA1 ALA 199 H -0.08 0.06 0.11 -0.55 8.40 7.94 3m1cA1 ALA 199 HA -0.09 0.02 0.37 -0.75 4.34 3.89 3m1cA1 ALA 199 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.42 3m1cA1 GLY 200 H -0.08 0.12 0.18 -0.55 8.43 8.10 3m1cA1 GLY 200 HA2 -0.06 -0.01 0.31 -0.51 4.01 3.74 3m1cA1 GLY 200 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.77 3m1cA1 THR 201 H -0.12 0.29 -0.08 -0.55 8.28 7.82 3m1cA1 THR 201 HA -0.01 0.15 0.93 -0.75 4.39 4.70 3m1cA1 THR 201 HB 0.04 0.00 0.04 -0.04 4.32 4.36 3m1cA1 THR 201 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 3m1cA1 PRO 202 HA -0.10 0.05 0.36 -0.51 4.44 4.24 3m1cA1 PRO 202 HB2 -0.44 -0.02 -0.02 -0.04 2.28 1.75 3m1cA1 PRO 202 HB3 -0.16 -0.01 0.08 -0.04 2.02 1.89 3m1cA1 PRO 202 HG2 0.03 -0.00 0.09 -0.04 2.03 2.10 3m1cA1 PRO 202 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3m1cA1 PRO 202 HD2 0.08 0.09 0.21 -0.04 3.68 4.02 3m1cA1 PRO 202 HD3 0.02 0.24 0.29 -0.04 3.65 4.16 3m1cA1 ARG 203 H -0.15 0.10 0.05 -0.55 8.46 7.90 3m1cA1 ARG 203 HA 0.06 0.39 0.78 -0.75 4.34 4.82 3m1cA1 ARG 203 HB2 -0.03 -0.05 0.17 -0.04 1.90 1.95 3m1cA1 ARG 203 HB3 0.03 -0.10 -0.00 -0.04 1.80 1.69 3m1cA1 ARG 203 HG2 0.03 0.08 -0.27 -0.04 1.67 1.47 3m1cA1 ARG 203 HG3 -0.06 0.05 -0.30 -0.04 1.67 1.31 3m1cA1 ARG 203 HD2 -0.01 -0.11 0.06 -0.04 3.22 3.12 3m1cA1 ARG 203 HD3 -0.04 0.08 -0.02 -0.04 3.22 3.20 3m1cA1 HIS 204 H -0.03 0.24 0.10 -0.55 8.41 8.18 3m1cA1 HIS 204 HA 0.01 0.03 0.34 -0.75 4.63 4.26 3m1cA1 HIS 204 HB2 -0.10 0.03 -0.03 -0.04 3.26 3.12 3m1cA1 HIS 204 HB3 -0.00 -0.01 0.18 -0.04 3.20 3.32 3m1cA1 HIS 204 HD2 0.16 -0.01 0.05 -0.04 6.97 7.12 3m1cA1 HIS 204 HE1 0.09 -0.00 0.04 -0.04 7.75 7.84 3m1cA1 PRO 205 HA 0.04 0.22 0.71 -0.51 4.44 4.89 3m1cA1 PRO 205 HB2 0.03 -0.07 -0.10 -0.04 2.28 2.11 3m1cA1 PRO 205 HB3 0.03 0.12 0.08 -0.04 2.02 2.20 3m1cA1 PRO 205 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3m1cA1 PRO 205 HG3 0.04 0.12 0.07 -0.04 2.03 2.22 3m1cA1 PRO 205 HD2 0.11 -0.00 0.26 -0.04 3.68 4.01 3m1cA1 PRO 205 HD3 0.10 0.13 0.25 -0.04 3.65 4.09 3m1cA1 THR 206 H 0.02 0.23 0.03 -0.55 8.28 8.01 3m1cA1 THR 206 HA -0.00 0.10 0.45 -0.75 4.39 4.18 3m1cA1 THR 206 HB 0.01 0.01 0.13 -0.04 4.32 4.43 3m1cA1 THR 206 HG23 0.01 0.02 -0.03 -0.04 1.22 1.17 3m1cA1 THR 207 H 0.02 0.38 -0.20 -0.55 8.28 7.93 3m1cA1 THR 207 HA 0.02 0.17 0.65 -0.75 4.39 4.48 3m1cA1 THR 207 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 3m1cA1 THR 207 HG23 0.02 -0.00 -0.35 -0.04 1.22 0.84 3m1cA1 ASN 208 H 0.05 0.19 0.04 -0.55 8.53 8.26 3m1cA1 ASN 208 HA 0.06 0.14 0.66 -0.75 4.76 4.86 3m1cA1 ASN 208 HB2 0.09 0.04 0.22 -0.04 2.88 3.19 3m1cA1 ASN 208 HB3 0.13 -0.02 0.24 -0.04 2.79 3.09 3m1cA1 ASN 208 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 3m1cA1 ASN 208 HD22 0.05 -0.08 -0.01 -0.04 7.74 7.65 3m1cA1 LEU 209 H 0.05 0.48 -0.57 -0.55 8.37 7.79 3m1cA1 LEU 209 HA 0.10 0.13 0.83 -0.75 4.35 4.65 3m1cA1 LEU 209 HB2 0.02 0.02 -0.09 -0.04 1.64 1.54 3m1cA1 LEU 209 HB3 0.01 0.02 -0.11 -0.04 1.64 1.53 3m1cA1 LEU 209 HG -0.07 0.05 -0.19 -0.04 1.64 1.38 3m1cA1 LEU 209 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.74 3m1cA1 LEU 209 HD23 -0.14 -0.00 -0.12 -0.04 0.89 0.59 3m1cA1 SER 210 H 0.31 0.14 0.11 -0.55 8.46 8.48 3m1cA1 SER 210 HA 0.03 0.27 0.68 -0.75 4.49 4.72 3m1cA1 SER 210 HB2 -0.04 -0.01 0.13 -0.04 3.95 3.99 3m1cA1 SER 210 HB3 -0.03 0.15 0.00 -0.04 3.93 4.01 3m1cA1 ILE 211 H -0.02 0.22 0.15 -0.55 8.25 8.05 3m1cA1 ILE 211 HA -0.01 0.16 0.40 -0.75 4.18 3.97 3m1cA1 ILE 211 HB -0.05 0.06 0.07 -0.04 1.89 1.94 3m1cA1 ILE 211 HG12 -0.05 -0.09 -0.00 -0.04 1.49 1.30 3m1cA1 ILE 211 HG13 -0.06 0.02 -0.44 -0.04 1.21 0.68 3m1cA1 ILE 211 HG23 -0.06 0.02 0.07 -0.04 0.93 0.92 3m1cA1 ILE 211 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.72 3m1cA1 ALA 212 H -0.05 0.04 -0.24 -0.55 8.40 7.60 3m1cA1 ALA 212 HA -0.02 0.13 0.51 -0.75 4.34 4.21 3m1cA1 ALA 212 HB3 -0.09 0.03 0.03 -0.04 1.41 1.33 3m1cA1 HIS 213 H -0.09 -0.00 -0.20 -0.55 8.41 7.58 3m1cA1 HIS 213 HA -0.06 0.09 0.35 -0.75 4.63 4.25 3m1cA1 HIS 213 HB2 -0.07 0.06 0.16 -0.04 3.26 3.36 3m1cA1 HIS 213 HB3 -0.11 0.07 -0.13 -0.04 3.20 2.99 3m1cA1 HIS 213 HD2 -0.15 0.03 0.00 -0.04 6.97 6.81 3m1cA1 HIS 213 HE1 -0.15 0.10 0.11 -0.04 7.75 7.76 3m1cA1 LEU 214 H 0.06 0.39 -0.31 -0.55 8.37 7.96 3m1cA1 LEU 214 HA -0.01 0.03 0.22 -0.75 4.35 3.84 3m1cA1 LEU 214 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 3m1cA1 LEU 214 HB3 0.01 0.04 -0.12 -0.04 1.64 1.54 3m1cA1 LEU 214 HG -0.03 0.01 -0.05 -0.04 1.64 1.53 3m1cA1 LEU 214 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.74 3m1cA1 LEU 214 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 3m1cA1 HIS 215 H 0.10 0.27 -0.48 -0.55 8.41 7.75 3m1cA1 HIS 215 HA -0.04 0.07 0.55 -0.75 4.63 4.46 3m1cA1 HIS 215 HB2 -0.04 0.09 0.14 -0.04 3.26 3.41 3m1cA1 HIS 215 HB3 -0.03 0.02 0.08 -0.04 3.20 3.22 3m1cA1 HIS 215 HD2 -0.05 0.03 -0.08 -0.04 6.97 6.82 3m1cA1 HIS 215 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 3m1cA1 ASN 216 H 0.06 0.54 -0.01 -0.55 8.53 8.57 3m1cA1 ASN 216 HA -0.05 0.08 0.62 -0.75 4.76 4.66 3m1cA1 ASN 216 HB2 0.04 0.04 0.07 -0.04 2.88 2.99 3m1cA1 ASN 216 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 3m1cA1 ASN 216 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 3m1cA1 ASN 216 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.65 3m1cA1 ALA 217 H -0.07 0.42 -1.02 -0.55 8.40 7.17 3m1cA1 ALA 217 HA -0.08 0.09 0.17 -0.75 4.34 3.77 3m1cA1 ALA 217 HB3 -0.08 -0.00 -0.02 -0.04 1.41 1.27 3m1cA1 SER 218 H -0.10 0.19 -0.40 -0.55 8.46 7.61 3m1cA1 SER 218 HA -0.15 0.02 0.58 -0.75 4.49 4.18 3m1cA1 SER 218 HB2 -0.08 0.03 0.13 -0.04 3.95 3.99 3m1cA1 SER 218 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.83 3m1cA1 VAL 219 H -0.12 0.26 -0.52 -0.55 8.24 7.31 3m1cA1 VAL 219 HA -0.07 0.17 0.73 -0.75 4.13 4.20 3m1cA1 VAL 219 HB 0.04 0.04 -0.00 -0.04 2.12 2.15 3m1cA1 VAL 219 HG13 0.15 -0.00 0.12 -0.04 0.97 1.20 3m1cA1 VAL 219 HG23 0.00 -0.01 -0.30 -0.04 0.95 0.60 3m1cA1 THR 220 H -0.23 0.11 -0.02 -0.55 8.28 7.60 3m1cA1 THR 220 HA 0.12 0.19 0.93 -0.75 4.39 4.88 3m1cA1 THR 220 HB -0.13 -0.08 0.12 -0.04 4.32 4.18 3m1cA1 THR 220 HG23 -0.28 -0.01 -0.13 -0.04 1.22 0.76 3m1cA1 TRP 221 H 0.40 0.27 0.13 -0.55 7.97 8.22 3m1cA1 TRP 221 HA 0.01 0.10 0.91 -0.75 4.62 4.89 3m1cA1 TRP 221 HB2 0.01 0.24 0.09 -0.04 3.23 3.53 3m1cA1 TRP 221 HB3 -0.01 0.05 -0.12 -0.04 3.23 3.11 3m1cA1 TRP 221 HD1 0.02 0.08 -0.15 -0.04 7.22 7.13 3m1cA1 TRP 221 HE1 -0.01 0.03 -0.08 -0.04 10.20 10.10 3m1cA1 TRP 221 HE3 -0.04 -0.02 -0.45 -0.04 7.59 7.04 3m1cA1 TRP 221 HZ2 -0.05 0.04 -0.19 -0.04 7.44 7.20 3m1cA1 TRP 221 HZ3 -0.09 0.09 -0.21 -0.04 7.13 6.87 3m1cA1 TRP 221 HH2 -0.11 0.23 -0.19 -0.04 7.19 7.07 3m1cA1 LEU 222 H 0.14 0.65 0.27 -0.55 8.37 8.89 3m1cA1 LEU 222 HA 0.13 0.25 0.84 -0.75 4.35 4.81 3m1cA1 LEU 222 HB2 0.04 -0.05 -0.03 -0.04 1.64 1.56 3m1cA1 LEU 222 HB3 0.04 0.06 -0.02 -0.04 1.64 1.68 3m1cA1 LEU 222 HG -0.00 -0.09 -0.34 -0.04 1.64 1.16 3m1cA1 LEU 222 HD13 -0.02 0.03 -0.10 -0.04 0.93 0.81 3m1cA1 LEU 222 HD23 -0.04 -0.01 -0.24 -0.04 0.89 0.56 3m1cA1 ALA 223 H 0.06 0.37 0.01 -0.55 8.40 8.29 3m1cA1 ALA 223 HA 0.04 0.21 0.62 -0.75 4.34 4.45 3m1cA1 ALA 223 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3m1cA1 ALA 224 H -0.01 0.30 -0.14 -0.55 8.40 8.00 3m1cA1 ALA 224 HA -0.04 0.05 0.22 -0.75 4.34 3.82 3m1cA1 ALA 224 HB3 -0.14 0.02 -0.11 -0.04 1.41 1.14 3m1cA1 ARG 225 H -0.03 0.11 -0.16 -0.55 8.46 7.83 3m1cA1 ARG 225 HA -0.03 0.07 0.38 -0.75 4.34 4.01 3m1cA1 ARG 225 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.96 3m1cA1 ARG 225 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 3m1cA1 ARG 225 HG2 -0.00 0.03 0.04 -0.04 1.67 1.69 3m1cA1 ARG 225 HG3 -0.02 0.02 0.05 -0.04 1.67 1.68 3m1cA1 ARG 225 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 3m1cA1 ARG 225 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3m1cA1 GLY 226 H -0.00 0.27 0.23 -0.55 8.43 8.38 3m1cA1 GLY 226 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 3m1cA1 GLY 226 HA3 0.01 0.11 0.63 -0.51 4.01 4.26 3m1cA1 LEU 227 H -0.00 0.43 -0.27 -0.55 8.37 7.97 3m1cA1 LEU 227 HA 0.02 0.05 0.85 -0.75 4.35 4.52 3m1cA1 LEU 227 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.57 3m1cA1 LEU 227 HB3 -0.00 0.11 0.10 -0.04 1.64 1.80 3m1cA1 LEU 227 HG 0.03 -0.02 -0.30 -0.04 1.64 1.32 3m1cA1 LEU 227 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 3m1cA1 LEU 227 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.73 3m1cA1 LEU 228 H -0.03 0.53 0.26 -0.55 8.37 8.59 3m1cA1 LEU 228 HA 0.02 0.03 0.57 -0.75 4.35 4.22 3m1cA1 LEU 228 HB2 -0.14 0.05 0.16 -0.04 1.64 1.66 3m1cA1 LEU 228 HB3 -0.10 0.17 -0.08 -0.04 1.64 1.59 3m1cA1 LEU 228 HG -0.06 0.16 0.12 -0.04 1.64 1.82 3m1cA1 LEU 228 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 3m1cA1 LEU 228 HD23 -0.70 -0.01 0.02 -0.04 0.89 0.16 3m1cA1 ARG 229 H 0.08 0.67 0.29 -0.55 8.46 8.93 3m1cA1 ARG 229 HA 0.07 -0.13 0.34 -0.75 4.34 3.86 3m1cA1 ARG 229 HB2 0.09 0.08 -0.48 -0.04 1.90 1.55 3m1cA1 ARG 229 HB3 0.12 0.07 -0.17 -0.04 1.80 1.78 3m1cA1 ARG 229 HG2 0.10 0.11 -0.26 -0.04 1.67 1.57 3m1cA1 ARG 229 HG3 0.08 -0.13 -0.05 -0.04 1.67 1.52 3m1cA1 ARG 229 HD2 0.08 0.04 -0.09 -0.04 3.22 3.21 3m1cA1 ARG 229 HD3 0.10 0.03 -0.22 -0.04 3.22 3.08 3m1cA1 THR 230 H 0.07 0.01 0.14 -0.55 8.28 7.96 3m1cA1 THR 230 HA 0.10 0.16 0.71 -0.75 4.39 4.61 3m1cA1 THR 230 HB 0.06 0.06 0.06 -0.04 4.32 4.47 3m1cA1 THR 230 HG23 0.04 -0.02 0.04 -0.04 1.22 1.24 3m1cA1 PRO 231 HA 0.18 0.40 0.32 -0.51 4.44 4.83 3m1cA1 PRO 231 HB2 0.08 -0.06 -0.02 -0.04 2.28 2.24 3m1cA1 PRO 231 HB3 0.15 0.05 -0.06 -0.04 2.02 2.12 3m1cA1 PRO 231 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.01 3m1cA1 PRO 231 HG3 0.06 0.08 0.08 -0.04 2.03 2.20 3m1cA1 PRO 231 HD2 0.06 0.02 0.18 -0.04 3.68 3.90 3m1cA1 PRO 231 HD3 0.17 0.17 0.30 -0.04 3.65 4.25 3m1cA1 GLY 232 H 0.25 0.34 0.30 -0.55 8.43 8.77 3m1cA1 GLY 232 HA2 0.47 0.07 0.62 -0.51 4.01 4.65 3m1cA1 GLY 232 HA3 0.21 0.04 0.40 -0.51 4.01 4.14 3m1cA1 ARG 233 H -0.00 0.06 0.18 -0.55 8.46 8.14 3m1cA1 ARG 233 HA -0.56 0.24 0.48 -0.75 4.34 3.76 3m1cA1 ARG 233 HB2 -0.71 -0.04 0.15 -0.04 1.90 1.27 3m1cA1 ARG 233 HB3 -0.31 -0.04 0.06 -0.04 1.80 1.47 3m1cA1 ARG 233 HG2 -0.49 -0.06 0.11 -0.04 1.67 1.19 3m1cA1 ARG 233 HG3 -1.37 0.08 -0.04 -0.04 1.67 0.29 3m1cA1 ARG 233 HD2 -0.32 -0.05 -0.04 -0.04 3.22 2.77 3m1cA1 ARG 233 HD3 -0.42 0.01 -0.09 -0.04 3.22 2.68 3m1cA1 TYR 234 H -0.19 0.53 0.43 -0.55 8.29 8.50 3m1cA1 TYR 234 HA -0.08 0.05 0.73 -0.75 4.56 4.50 3m1cA1 TYR 234 HB2 -0.01 0.13 -0.13 -0.04 3.06 3.01 3m1cA1 TYR 234 HB3 -0.05 -0.05 -0.02 -0.04 2.98 2.81 3m1cA1 TYR 234 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.90 3m1cA1 TYR 234 HE2 0.13 -0.05 -0.12 -0.04 6.85 6.77 3m1cA1 VAL 235 H -0.66 0.18 0.15 -0.55 8.24 7.35 3m1cA1 VAL 235 HA -0.17 0.31 1.10 -0.75 4.13 4.62 3m1cA1 VAL 235 HB -0.26 -0.02 0.08 -0.04 2.12 1.88 3m1cA1 VAL 235 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.49 3m1cA1 VAL 235 HG23 -0.15 -0.01 -0.13 -0.04 0.95 0.62 3m1cA1 TYR 236 H 0.02 0.77 0.28 -0.55 8.29 8.82 3m1cA1 TYR 236 HA 0.07 0.12 0.74 -0.75 4.56 4.73 3m1cA1 TYR 236 HB2 0.17 0.02 -0.08 -0.04 3.06 3.12 3m1cA1 TYR 236 HB3 -0.03 0.02 0.11 -0.04 2.98 3.04 3m1cA1 TYR 236 HD2 0.24 -0.02 -0.13 -0.04 7.15 7.19 3m1cA1 TYR 236 HE2 0.09 0.01 -0.13 -0.04 6.85 6.78 3m1cA1 LEU 237 H -0.32 0.24 0.10 -0.55 8.37 7.85 3m1cA1 LEU 237 HA -0.15 0.11 0.89 -0.75 4.35 4.45 3m1cA1 LEU 237 HB2 -0.18 0.01 0.08 -0.04 1.64 1.51 3m1cA1 LEU 237 HB3 -0.12 0.08 -0.02 -0.04 1.64 1.55 3m1cA1 LEU 237 HG -0.15 0.04 -0.14 -0.04 1.64 1.34 3m1cA1 LEU 237 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.79 3m1cA1 LEU 237 HD23 -0.06 0.00 -0.12 -0.04 0.89 0.67 3m1cA1 SER 238 H -0.14 0.19 -0.00 -0.55 8.46 7.97 3m1cA1 SER 238 HA -0.24 0.16 0.51 -0.75 4.49 4.18 3m1cA1 SER 238 HB2 0.07 0.12 0.01 -0.04 3.95 4.11 3m1cA1 SER 238 HB3 -0.03 -0.05 0.05 -0.04 3.93 3.86 3m1cA1 PRO 239 HA -0.10 0.13 0.39 -0.51 4.44 4.35 3m1cA1 PRO 239 HB2 -0.12 0.03 -0.07 -0.04 2.28 2.08 3m1cA1 PRO 239 HB3 -0.10 0.05 0.08 -0.04 2.02 2.01 3m1cA1 PRO 239 HG2 -0.06 0.05 0.04 -0.04 2.03 2.02 3m1cA1 PRO 239 HG3 -0.08 0.09 0.06 -0.04 2.03 2.06 3m1cA1 PRO 239 HD2 -0.05 0.08 0.15 -0.04 3.68 3.82 3m1cA1 PRO 239 HD3 -0.15 0.22 0.24 -0.04 3.65 3.92 3m1cA1 SER 240 H -0.08 0.03 -0.53 -0.55 8.46 7.33 3m1cA1 SER 240 HA -0.16 0.15 0.36 -0.75 4.49 4.09 3m1cA1 SER 240 HB2 -0.10 -0.00 -0.00 -0.04 3.95 3.81 3m1cA1 SER 240 HB3 -0.10 0.09 -0.02 -0.04 3.93 3.86 3m1cA1 ALA 241 H -0.05 0.34 -0.39 -0.55 8.40 7.76 3m1cA1 ALA 241 HA -0.03 0.08 0.25 -0.75 4.34 3.89 3m1cA1 ALA 241 HB3 0.00 0.05 0.11 -0.04 1.41 1.53 3m1cA1 SER 242 H -0.05 -0.06 -0.56 -0.55 8.46 7.24 3m1cA1 SER 242 HA 0.05 0.39 0.82 -0.75 4.49 4.99 3m1cA1 SER 242 HB2 -0.07 -0.04 -0.11 -0.04 3.95 3.70 3m1cA1 SER 242 HB3 0.08 -0.01 0.09 -0.04 3.93 4.05 3m1cA1 THR 243 H -0.06 0.20 -0.22 -0.55 8.28 7.66 3m1cA1 THR 243 HA -0.16 0.17 0.67 -0.75 4.39 4.32 3m1cA1 THR 243 HB -0.00 -0.19 -0.15 -0.04 4.32 3.94 3m1cA1 THR 243 HG23 0.08 -0.03 -0.25 -0.04 1.22 0.98 3m1cA1 TRP 244 H -0.05 0.14 0.06 -0.55 7.97 7.58 3m1cA1 TRP 244 HA 0.00 0.09 0.42 -0.75 4.62 4.38 3m1cA1 TRP 244 HB2 -0.01 -0.06 0.04 -0.04 3.23 3.16 3m1cA1 TRP 244 HB3 -0.01 0.16 -0.10 -0.04 3.23 3.24 3m1cA1 TRP 244 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.14 3m1cA1 TRP 244 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.12 3m1cA1 TRP 244 HE3 -0.00 0.16 0.09 -0.04 7.59 7.79 3m1cA1 TRP 244 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 3m1cA1 TRP 244 HZ3 -0.00 0.13 0.01 -0.04 7.13 7.23 3m1cA1 TRP 244 HH2 -0.00 0.02 -0.02 -0.04 7.19 7.14 3m1cA1 PRO 245 HA 0.06 0.18 0.59 -0.51 4.44 4.77 3m1cA1 PRO 245 HB2 0.03 -0.06 0.01 -0.04 2.28 2.22 3m1cA1 PRO 245 HB3 -0.00 0.01 -0.02 -0.04 2.02 1.96 3m1cA1 PRO 245 HG2 0.09 -0.12 0.02 -0.04 2.03 1.98 3m1cA1 PRO 245 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 3m1cA1 PRO 245 HD2 0.40 0.28 0.27 -0.04 3.68 4.59 3m1cA1 PRO 245 HD3 0.27 0.17 0.20 -0.04 3.65 4.25 3m1cA1 VAL 246 H 0.10 0.47 0.30 -0.55 8.24 8.56 3m1cA1 VAL 246 HA 0.02 0.18 0.97 -0.75 4.13 4.55 3m1cA1 VAL 246 HB -0.01 -0.07 0.05 -0.04 2.12 2.05 3m1cA1 VAL 246 HG13 -0.07 0.02 -0.32 -0.04 0.97 0.56 3m1cA1 VAL 246 HG23 0.16 0.02 -0.11 -0.04 0.95 0.97 3m1cA1 GLY 247 H -0.07 0.86 0.29 -0.55 8.43 8.96 3m1cA1 GLY 247 HA2 -0.15 0.11 0.86 -0.51 4.01 4.32 3m1cA1 GLY 247 HA3 -0.15 -0.02 0.34 -0.51 4.01 3.68 3m1cA1 VAL 248 H -0.19 0.71 0.45 -0.55 8.24 8.66 3m1cA1 VAL 248 HA -0.16 0.37 1.03 -0.75 4.13 4.61 3m1cA1 VAL 248 HB -0.11 -0.01 -0.01 -0.04 2.12 1.95 3m1cA1 VAL 248 HG13 -0.75 0.02 -0.40 -0.04 0.97 -0.21 3m1cA1 VAL 248 HG23 -0.04 0.02 -0.29 -0.04 0.95 0.59 3m1cA1 TRP 249 H 0.21 0.31 0.20 -0.55 7.97 8.15 3m1cA1 TRP 249 HA 0.05 0.15 0.70 -0.75 4.62 4.77 3m1cA1 TRP 249 HB2 0.02 -0.06 0.28 -0.04 3.23 3.43 3m1cA1 TRP 249 HB3 0.02 0.01 0.01 -0.04 3.23 3.22 3m1cA1 TRP 249 HD1 0.01 0.18 0.19 -0.04 7.22 7.56 3m1cA1 TRP 249 HE1 0.01 0.39 0.15 -0.04 10.20 10.71 3m1cA1 TRP 249 HE3 0.03 -0.02 -0.31 -0.04 7.59 7.25 3m1cA1 TRP 249 HZ2 0.00 0.04 0.00 -0.04 7.44 7.44 3m1cA1 TRP 249 HZ3 0.02 -0.04 0.02 -0.04 7.13 7.09 3m1cA1 TRP 249 HH2 0.01 -0.03 0.01 -0.04 7.19 7.13 3m1cA1 THR 250 H 0.15 0.44 0.14 -0.55 8.28 8.46 3m1cA1 THR 250 HA 0.12 0.17 0.66 -0.75 4.39 4.58 3m1cA1 THR 250 HB -0.19 -0.02 0.04 -0.04 4.32 4.11 3m1cA1 THR 250 HG23 -0.00 0.06 0.06 -0.04 1.22 1.29 3m1cA1 THR 251 H 0.18 0.61 0.05 -0.55 8.28 8.57 3m1cA1 THR 251 HA 0.16 0.19 0.74 -0.75 4.39 4.72 3m1cA1 THR 251 HB 0.20 -0.01 0.14 -0.04 4.32 4.61 3m1cA1 THR 251 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 3m1cA1 GLY 252 H 0.08 0.04 -0.14 -0.55 8.43 7.87 3m1cA1 GLY 252 HA2 0.06 0.01 0.34 -0.51 4.01 3.92 3m1cA1 GLY 252 HA3 0.16 0.31 0.98 -0.51 4.01 4.95 3m1cA1 GLY 253 H 0.13 0.36 0.11 -0.55 8.43 8.49 3m1cA1 GLY 253 HA2 -0.31 0.00 0.51 -0.51 4.01 3.71 3m1cA1 GLY 253 HA3 -0.09 0.16 0.44 -0.51 4.01 4.01 3m1cA1 LEU 254 H -0.19 0.44 0.27 -0.55 8.37 8.35 3m1cA1 LEU 254 HA 0.15 0.15 0.93 -0.75 4.35 4.81 3m1cA1 LEU 254 HB2 0.37 -0.04 -0.01 -0.04 1.64 1.91 3m1cA1 LEU 254 HB3 0.21 -0.02 0.13 -0.04 1.64 1.92 3m1cA1 LEU 254 HG 0.13 0.03 -0.04 -0.04 1.64 1.72 3m1cA1 LEU 254 HD13 0.16 -0.00 -0.08 -0.04 0.93 0.97 3m1cA1 LEU 254 HD23 0.20 0.01 -0.42 -0.04 0.89 0.64 3m1cA1 ALA 255 H 0.14 0.65 0.29 -0.55 8.40 8.93 3m1cA1 ALA 255 HA 0.11 0.19 0.92 -0.75 4.34 4.81 3m1cA1 ALA 255 HB3 0.13 0.01 0.13 -0.04 1.41 1.63 3m1cA1 PHE 256 H -0.07 0.66 0.42 -0.55 8.34 8.80 3m1cA1 PHE 256 HA -0.38 0.08 0.63 -0.75 4.62 4.20 3m1cA1 PHE 256 HB2 -0.21 0.29 0.35 -0.04 3.15 3.54 3m1cA1 PHE 256 HB3 -0.08 -0.07 -0.13 -0.04 3.06 2.74 3m1cA1 PHE 256 HD2 -0.07 0.03 -0.11 -0.04 7.28 7.09 3m1cA1 PHE 256 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 3m1cA1 PHE 256 HZ -0.23 -0.03 -0.09 -0.04 7.32 6.93 3m1cA1 GLY 257 H -1.18 0.52 0.41 -0.55 8.43 7.63 3m1cA1 GLY 257 HA2 -0.34 -0.03 0.39 -0.51 4.01 3.53 3m1cA1 GLY 257 HA3 -0.39 0.17 0.73 -0.51 4.01 4.01 3m1cA1 CYS 258 H -0.07 0.43 0.38 -0.55 8.50 8.69 3m1cA1 CYS 258 HA 0.10 0.47 0.64 -0.75 4.58 5.04 3m1cA1 CYS 258 HB2 0.04 -0.18 0.11 -0.04 2.97 2.89 3m1cA1 CYS 258 HB3 0.03 0.10 -0.12 -0.04 2.97 2.94 3m1cA1 ASP 259 H 0.05 0.15 0.12 -0.55 8.40 8.17 3m1cA1 ASP 259 HA 0.05 0.16 0.50 -0.75 4.63 4.59 3m1cA1 ASP 259 HB2 0.02 0.02 0.20 -0.04 2.71 2.92 3m1cA1 ASP 259 HB3 0.05 0.05 0.13 -0.04 2.70 2.88 3m1cA1 ALA 260 H -0.02 -0.07 -0.72 -0.55 8.40 7.04 3m1cA1 ALA 260 HA -0.03 0.15 0.67 -0.75 4.34 4.38 3m1cA1 ALA 260 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 3m1cA1 ALA 261 H -0.04 0.31 0.08 -0.55 8.40 8.19 3m1cA1 ALA 261 HA -0.07 0.08 0.35 -0.75 4.34 3.95 3m1cA1 ALA 261 HB3 -0.29 0.06 0.15 -0.04 1.41 1.29 3m1cA1 LEU 262 H -0.02 0.58 0.20 -0.55 8.37 8.58 3m1cA1 LEU 262 HA -0.15 0.19 1.00 -0.75 4.35 4.64 3m1cA1 LEU 262 HB2 0.04 0.03 -0.09 -0.04 1.64 1.59 3m1cA1 LEU 262 HB3 -0.00 -0.04 0.07 -0.04 1.64 1.62 3m1cA1 LEU 262 HG -0.01 0.02 -0.45 -0.04 1.64 1.16 3m1cA1 LEU 262 HD13 0.19 0.02 -0.08 -0.04 0.93 1.02 3m1cA1 LEU 262 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 3m1cA1 VAL 263 H -0.44 0.75 0.44 -0.55 8.24 8.44 3m1cA1 VAL 263 HA -0.13 0.36 1.27 -0.75 4.13 4.88 3m1cA1 VAL 263 HB -0.19 0.00 0.20 -0.04 2.12 2.09 3m1cA1 VAL 263 HG13 -0.73 0.02 -0.02 -0.04 0.97 0.21 3m1cA1 VAL 263 HG23 -0.09 -0.03 -0.11 -0.04 0.95 0.69 3m1cA1 ARG 264 H -0.07 0.65 0.38 -0.55 8.46 8.86 3m1cA1 ARG 264 HA -0.00 0.13 1.09 -0.75 4.34 4.80 3m1cA1 ARG 264 HB2 0.01 0.00 -0.16 -0.04 1.90 1.71 3m1cA1 ARG 264 HB3 0.00 -0.03 0.13 -0.04 1.80 1.87 3m1cA1 ARG 264 HG2 0.03 0.03 -0.21 -0.04 1.67 1.47 3m1cA1 ARG 264 HG3 0.03 0.01 0.04 -0.04 1.67 1.71 3m1cA1 ARG 264 HD2 0.04 -0.02 -0.06 -0.04 3.22 3.15 3m1cA1 ARG 264 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.15 3m1cA1 ALA 265 H -0.06 0.69 0.43 -0.55 8.40 8.92 3m1cA1 ALA 265 HA -0.17 0.34 1.14 -0.75 4.34 4.90 3m1cA1 ALA 265 HB3 -0.23 -0.03 0.11 -0.04 1.41 1.22 3m1cA1 ARG 266 H -0.27 0.74 0.41 -0.55 8.46 8.79 3m1cA1 ARG 266 HA -0.24 0.16 1.09 -0.75 4.34 4.59 3m1cA1 ARG 266 HB2 0.06 0.01 -0.03 -0.04 1.90 1.90 3m1cA1 ARG 266 HB3 -0.02 -0.04 0.17 -0.04 1.80 1.87 3m1cA1 ARG 266 HG2 0.17 -0.06 -0.12 -0.04 1.67 1.61 3m1cA1 ARG 266 HG3 0.14 -0.01 -0.44 -0.04 1.67 1.32 3m1cA1 ARG 266 HD2 -0.34 -0.02 -0.04 -0.04 3.22 2.79 3m1cA1 ARG 266 HD3 -0.14 0.16 0.15 -0.04 3.22 3.35 3m1cA1 TYR 267 H -0.13 0.64 0.34 -0.55 8.29 8.58 3m1cA1 TYR 267 HA 0.10 0.22 0.95 -0.75 4.56 5.07 3m1cA1 TYR 267 HB2 0.14 -0.01 -0.18 -0.04 3.06 2.97 3m1cA1 TYR 267 HB3 0.25 0.06 0.01 -0.04 2.98 3.26 3m1cA1 TYR 267 HD2 0.13 0.06 -0.28 -0.04 7.15 7.02 3m1cA1 TYR 267 HE2 0.09 0.02 -0.23 -0.04 6.85 6.69 3m1cA1 GLY 268 H 0.45 0.87 0.44 -0.55 8.43 9.65 3m1cA1 GLY 268 HA2 0.23 0.06 0.81 -0.51 4.01 4.60 3m1cA1 GLY 268 HA3 0.30 -0.01 0.19 -0.51 4.01 3.98 3m1cA1 LYS 269 H 0.23 0.53 0.29 -0.55 8.42 8.92 3m1cA1 LYS 269 HA 0.09 0.03 0.58 -0.75 4.32 4.28 3m1cA1 LYS 269 HB2 0.15 -0.01 0.20 -0.04 1.87 2.18 3m1cA1 LYS 269 HB3 0.01 -0.00 0.08 -0.04 1.79 1.84 3m1cA1 LYS 269 HG2 -0.16 0.01 0.05 -0.04 1.46 1.31 3m1cA1 LYS 269 HG3 0.09 0.13 0.11 -0.04 1.46 1.75 3m1cA1 LYS 269 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.55 3m1cA1 LYS 269 HD3 -0.15 -0.01 0.07 -0.04 1.68 1.55 3m1cA1 LYS 269 HE2 -0.17 -0.00 0.02 -0.04 2.99 2.80 3m1cA1 LYS 269 HE3 -0.25 0.01 0.03 -0.04 2.99 2.74 3m1cA1 GLY 270 H 0.25 0.15 0.22 -0.55 8.43 8.51 3m1cA1 GLY 270 HA2 0.45 -0.00 0.30 -0.51 4.01 4.25 3m1cA1 GLY 270 HA3 0.27 0.06 0.48 -0.51 4.01 4.31 3m1cA1 PHE 271 H 0.41 0.47 -0.44 -0.55 8.34 8.22 3m1cA1 PHE 271 HA -0.03 0.28 0.71 -0.75 4.62 4.83 3m1cA1 PHE 271 HB2 0.05 0.08 -0.07 -0.04 3.15 3.17 3m1cA1 PHE 271 HB3 0.09 -0.08 -0.30 -0.04 3.06 2.73 3m1cA1 PHE 271 HD2 -0.01 -0.05 -0.27 -0.04 7.28 6.91 3m1cA1 PHE 271 HE2 -0.21 -0.02 -0.23 -0.04 7.38 6.88 3m1cA1 PHE 271 HZ -1.22 -0.08 -0.17 -0.04 7.32 5.81 3m1cA1 MET 272 H -0.88 0.47 0.28 -0.55 8.47 7.79 3m1cA1 MET 272 HA -0.57 0.31 0.89 -0.75 4.52 4.39 3m1cA1 MET 272 HB2 -0.96 0.02 -0.02 -0.04 2.15 1.15 3m1cA1 MET 272 HB3 -0.88 -0.04 0.05 -0.04 2.03 1.12 3m1cA1 MET 272 HG2 -0.46 -0.04 -0.44 -0.04 2.63 1.65 3m1cA1 MET 272 HG3 -0.38 0.02 -0.16 -0.04 2.56 2.01 3m1cA1 MET 272 HE3 -0.42 0.00 -0.13 -0.04 2.10 1.51 3m1cA1 GLY 273 H -0.60 0.74 0.33 -0.55 8.43 8.36 3m1cA1 GLY 273 HA2 -0.62 0.21 1.07 -0.51 4.01 4.16 3m1cA1 GLY 273 HA3 -0.96 -0.02 0.38 -0.51 4.01 2.89 3m1cA1 LEU 274 H -0.19 0.67 0.34 -0.55 8.37 8.63 3m1cA1 LEU 274 HA -0.12 0.31 1.30 -0.75 4.35 5.08 3m1cA1 LEU 274 HB2 -0.19 -0.05 -0.17 -0.04 1.64 1.19 3m1cA1 LEU 274 HB3 -0.19 0.04 0.10 -0.04 1.64 1.55 3m1cA1 LEU 274 HG -0.15 -0.00 -0.55 -0.04 1.64 0.90 3m1cA1 LEU 274 HD13 -0.09 0.01 -0.19 -0.04 0.93 0.62 3m1cA1 LEU 274 HD23 -0.14 -0.01 -0.13 -0.04 0.89 0.57 3m1cA1 VAL 275 H -0.06 0.70 0.39 -0.55 8.24 8.72 3m1cA1 VAL 275 HA -0.12 0.30 1.20 -0.75 4.13 4.76 3m1cA1 VAL 275 HB -0.05 -0.06 0.20 -0.04 2.12 2.18 3m1cA1 VAL 275 HG13 -0.08 0.00 -0.04 -0.04 0.97 0.82 3m1cA1 VAL 275 HG23 0.03 0.02 -0.02 -0.04 0.95 0.93 3m1cA1 ILE 276 H -0.24 0.52 0.27 -0.55 8.25 8.25 3m1cA1 ILE 276 HA -0.12 0.12 1.04 -0.75 4.18 4.46 3m1cA1 ILE 276 HB -0.56 0.00 0.15 -0.04 1.89 1.44 3m1cA1 ILE 276 HG12 -0.19 -0.00 -0.15 -0.04 1.49 1.10 3m1cA1 ILE 276 HG13 -0.26 -0.03 -0.23 -0.04 1.21 0.65 3m1cA1 ILE 276 HG23 0.00 -0.01 -0.21 -0.04 0.93 0.67 3m1cA1 ILE 276 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.45 3m1cA1 SER 277 H 0.00 0.52 0.20 -0.55 8.46 8.63 3m1cA1 SER 277 HA 0.05 0.21 0.99 -0.75 4.49 4.99 3m1cA1 SER 277 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 3m1cA1 SER 277 HB3 -0.03 -0.02 -0.04 -0.04 3.93 3.80 3m1cA1 MET 278 H 0.08 0.38 0.09 -0.55 8.47 8.48 3m1cA1 MET 278 HA -0.05 0.15 0.93 -0.75 4.52 4.80 3m1cA1 MET 278 HB2 0.10 0.02 -0.06 -0.04 2.15 2.17 3m1cA1 MET 278 HB3 -0.04 -0.01 0.09 -0.04 2.03 2.02 3m1cA1 MET 278 HG2 0.06 0.08 -0.28 -0.04 2.63 2.45 3m1cA1 MET 278 HG3 0.39 0.02 -0.39 -0.04 2.56 2.54 3m1cA1 MET 278 HE3 -0.29 0.03 -0.01 -0.04 2.10 1.79 3m1cA1 ARG 279 H -0.06 0.56 0.21 -0.55 8.46 8.62 3m1cA1 ARG 279 HA -0.02 0.06 0.34 -0.75 4.34 3.96 3m1cA1 ARG 279 HB2 -0.03 -0.03 0.19 -0.04 1.90 1.99 3m1cA1 ARG 279 HB3 -0.04 -0.01 0.22 -0.04 1.80 1.93 3m1cA1 ARG 279 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.42 3m1cA1 ARG 279 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 3m1cA1 ARG 279 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 3m1cA1 ARG 279 HD3 -0.01 0.09 0.10 -0.04 3.22 3.35 3m1cA1 ASP 280 H -0.03 0.07 -0.07 -0.55 8.40 7.83 3m1cA1 ASP 280 HA -0.01 0.22 0.66 -0.75 4.63 4.74 3m1cA1 ASP 280 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.71 3m1cA1 ASP 280 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.82 3m1cA1 SER 281 H 0.02 0.47 -0.40 -0.55 8.46 8.00 3m1cA1 SER 281 HA 0.01 0.15 0.83 -0.75 4.49 4.73 3m1cA1 SER 281 HB2 0.11 -0.05 -0.12 -0.04 3.95 3.85 3m1cA1 SER 281 HB3 0.04 0.08 0.02 -0.04 3.93 4.04 3m1cA1 PRO 282 HA 0.04 0.09 0.57 -0.51 4.44 4.63 3m1cA1 PRO 282 HB2 0.14 0.15 0.02 -0.04 2.28 2.56 3m1cA1 PRO 282 HB3 0.05 -0.01 0.12 -0.04 2.02 2.14 3m1cA1 PRO 282 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3m1cA1 PRO 282 HG3 0.03 0.01 0.04 -0.04 2.03 2.08 3m1cA1 PRO 282 HD2 0.08 0.07 0.18 -0.04 3.68 3.96 3m1cA1 PRO 282 HD3 0.03 0.11 0.20 -0.04 3.65 3.95 3m1cA1 PRO 283 HA 0.03 0.19 0.63 -0.51 4.44 4.78 3m1cA1 PRO 283 HB2 -0.10 -0.02 -0.08 -0.04 2.28 2.05 3m1cA1 PRO 283 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 3m1cA1 PRO 283 HG2 -0.11 -0.01 0.04 -0.04 2.03 1.90 3m1cA1 PRO 283 HG3 -0.05 0.05 0.10 -0.04 2.03 2.09 3m1cA1 PRO 283 HD2 -0.04 0.08 0.17 -0.04 3.68 3.85 3m1cA1 PRO 283 HD3 -0.02 0.11 0.27 -0.04 3.65 3.97 3m1cA1 ALA 284 H -0.25 0.44 0.36 -0.55 8.40 8.40 3m1cA1 ALA 284 HA -0.31 0.28 0.80 -0.75 4.34 4.36 3m1cA1 ALA 284 HB3 -1.33 -0.02 0.02 -0.04 1.41 0.05 3m1cA1 GLU 285 H -0.17 0.57 0.28 -0.55 8.60 8.73 3m1cA1 GLU 285 HA -0.16 0.32 1.06 -0.75 4.29 4.75 3m1cA1 GLU 285 HB2 -0.09 -0.03 -0.10 -0.04 2.09 1.82 3m1cA1 GLU 285 HB3 -0.06 -0.09 0.08 -0.04 1.99 1.87 3m1cA1 GLU 285 HG2 -0.01 0.04 -0.19 -0.04 2.34 2.14 3m1cA1 GLU 285 HG3 -0.02 0.15 0.07 -0.04 2.34 2.49 3m1cA1 ILE 286 H -0.14 0.60 0.35 -0.55 8.25 8.51 3m1cA1 ILE 286 HA -0.12 0.36 1.00 -0.75 4.18 4.67 3m1cA1 ILE 286 HB -0.18 -0.07 0.13 -0.04 1.89 1.73 3m1cA1 ILE 286 HG12 -0.20 -0.08 -0.23 -0.04 1.49 0.94 3m1cA1 ILE 286 HG13 -0.16 0.00 -0.21 -0.04 1.21 0.80 3m1cA1 ILE 286 HG23 -0.19 0.01 -0.15 -0.04 0.93 0.56 3m1cA1 ILE 286 HD13 -0.15 0.10 -0.00 -0.04 0.88 0.78 3m1cA1 ILE 287 H -0.03 0.71 0.26 -0.55 8.25 8.63 3m1cA1 ILE 287 HA -0.25 0.22 0.97 -0.75 4.18 4.36 3m1cA1 ILE 287 HB 0.09 -0.02 0.10 -0.04 1.89 2.02 3m1cA1 ILE 287 HG12 0.09 0.01 -0.00 -0.04 1.49 1.55 3m1cA1 ILE 287 HG13 0.04 -0.06 -0.44 -0.04 1.21 0.71 3m1cA1 ILE 287 HG23 0.11 0.00 -0.16 -0.04 0.93 0.84 3m1cA1 ILE 287 HD13 0.17 -0.02 -0.12 -0.04 0.88 0.87 3m1cA1 VAL 288 H -0.48 0.68 0.32 -0.55 8.24 8.20 3m1cA1 VAL 288 HA -0.11 0.23 0.89 -0.75 4.13 4.39 3m1cA1 VAL 288 HB -0.62 -0.20 0.13 -0.04 2.12 1.39 3m1cA1 VAL 288 HG13 -0.37 0.02 -0.16 -0.04 0.97 0.42 3m1cA1 VAL 288 HG23 -0.37 0.02 -0.09 -0.04 0.95 0.46 3m1cA1 VAL 289 H 0.10 0.59 0.35 -0.55 8.24 8.74 3m1cA1 VAL 289 HA 0.23 0.27 0.97 -0.75 4.13 4.85 3m1cA1 VAL 289 HB 0.21 -0.01 0.06 -0.04 2.12 2.34 3m1cA1 VAL 289 HG13 0.27 -0.04 -0.37 -0.04 0.97 0.78 3m1cA1 VAL 289 HG23 0.31 0.06 -0.13 -0.04 0.95 1.14 3m1cA1 PRO 290 HA 0.21 0.28 0.61 -0.51 4.44 5.03 3m1cA1 PRO 290 HB2 0.12 -0.11 0.03 -0.04 2.28 2.29 3m1cA1 PRO 290 HB3 0.12 0.02 0.17 -0.04 2.02 2.28 3m1cA1 PRO 290 HG2 0.15 -0.01 0.12 -0.04 2.03 2.24 3m1cA1 PRO 290 HG3 0.19 0.05 0.16 -0.04 2.03 2.39 3m1cA1 PRO 290 HD2 0.19 0.03 0.21 -0.04 3.68 4.08 3m1cA1 PRO 290 HD3 0.26 0.39 0.27 -0.04 3.65 4.52 3m1cA1 ALA 291 H 0.07 0.37 0.05 -0.55 8.40 8.34 3m1cA1 ALA 291 HA 0.10 0.05 -0.02 -0.75 4.34 3.72 3m1cA1 ALA 291 HB3 0.03 -0.01 -0.33 -0.04 1.41 1.06 3m1cA1 ASP 292 H 0.08 0.00 -0.43 -0.55 8.40 7.51 3m1cA1 ASP 292 HA 0.07 0.18 0.60 -0.75 4.63 4.74 3m1cA1 ASP 292 HB2 0.05 -0.02 0.12 -0.04 2.71 2.81 3m1cA1 ASP 292 HB3 0.05 -0.01 0.00 -0.04 2.70 2.69 3m1cA1 LYS 293 H 0.14 0.48 -0.27 -0.55 8.42 8.21 3m1cA1 LYS 293 HA 0.09 0.08 0.73 -0.75 4.32 4.46 3m1cA1 LYS 293 HB2 0.16 0.12 -0.03 -0.04 1.87 2.08 3m1cA1 LYS 293 HB3 0.09 -0.08 0.03 -0.04 1.79 1.79 3m1cA1 LYS 293 HG2 0.12 -0.09 -0.03 -0.04 1.46 1.41 3m1cA1 LYS 293 HG3 0.12 0.04 0.05 -0.04 1.46 1.63 3m1cA1 LYS 293 HD2 0.06 -0.01 0.08 -0.04 1.69 1.78 3m1cA1 LYS 293 HD3 0.07 0.03 -0.15 -0.04 1.68 1.59 3m1cA1 LYS 293 HE2 0.08 0.19 0.12 -0.04 2.99 3.33 3m1cA1 LYS 293 HE3 0.06 -0.04 0.02 -0.04 2.99 2.98 3m1cA1 THR 294 H 0.05 0.17 0.10 -0.55 8.28 8.05 3m1cA1 THR 294 HA 0.08 0.20 0.74 -0.75 4.39 4.65 3m1cA1 THR 294 HB 0.04 -0.07 -0.01 -0.04 4.32 4.24 3m1cA1 THR 294 HG23 0.12 0.01 -0.07 -0.04 1.22 1.25 3m1cA1 LEU 295 H -0.90 0.28 0.08 -0.55 8.37 7.27 3m1cA1 LEU 295 HA -0.11 0.10 0.82 -0.75 4.35 4.41 3m1cA1 LEU 295 HB2 -0.80 0.02 0.09 -0.04 1.64 0.91 3m1cA1 LEU 295 HB3 -0.20 0.04 -0.03 -0.04 1.64 1.40 3m1cA1 LEU 295 HG -0.58 0.05 -0.16 -0.04 1.64 0.91 3m1cA1 LEU 295 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 3m1cA1 LEU 295 HD23 -0.03 0.00 -0.37 -0.04 0.89 0.45 3m1cA1 ALA 296 H 0.04 0.10 0.13 -0.55 8.40 8.12 3m1cA1 ALA 296 HA -0.02 0.11 0.43 -0.75 4.34 4.11 3m1cA1 ALA 296 HB3 0.05 -0.00 -0.14 -0.04 1.41 1.28 3m1cA1 ARG 297 H 0.00 0.58 0.03 -0.55 8.46 8.52 3m1cA1 ARG 297 HA 0.01 0.25 0.94 -0.75 4.34 4.78 3m1cA1 ARG 297 HB2 0.22 -0.02 0.09 -0.04 1.90 2.14 3m1cA1 ARG 297 HB3 0.09 0.05 0.13 -0.04 1.80 2.03 3m1cA1 ARG 297 HG2 0.07 0.14 0.14 -0.04 1.67 1.98 3m1cA1 ARG 297 HG3 0.01 -0.23 0.29 -0.04 1.67 1.70 3m1cA1 ARG 297 HD2 -0.06 -0.16 0.02 -0.04 3.22 2.97 3m1cA1 ARG 297 HD3 0.15 -0.00 -0.18 -0.04 3.22 3.14 3m1cA1 VAL 298 H -0.04 0.77 0.08 -0.55 8.24 8.50 3m1cA1 VAL 298 HA -0.28 0.09 0.63 -0.75 4.13 3.82 3m1cA1 VAL 298 HB -0.52 -0.04 -0.35 -0.04 2.12 1.17 3m1cA1 VAL 298 HG13 -0.93 0.00 -0.30 -0.04 0.97 -0.30 3m1cA1 VAL 298 HG23 -1.42 0.02 -0.23 -0.04 0.95 -0.72 3m1cA1 GLY 299 H -0.23 0.17 0.08 -0.55 8.43 7.90 3m1cA1 GLY 299 HA2 -0.19 0.01 0.20 -0.51 4.01 3.52 3m1cA1 GLY 299 HA3 -0.04 0.22 0.47 -0.51 4.01 4.16 3m1cA1 ASN 300 H -0.49 0.14 -0.25 -0.55 8.53 7.38 3m1cA1 ASN 300 HA -1.22 0.24 0.75 -0.75 4.76 3.78 3m1cA1 ASN 300 HB2 -1.33 0.08 -0.03 -0.04 2.88 1.56 3m1cA1 ASN 300 HB3 -0.45 -0.02 0.08 -0.04 2.79 2.36 3m1cA1 ASN 300 HD21 -0.21 -0.03 -0.02 -0.04 7.03 6.74 3m1cA1 ASN 300 HD22 -0.60 0.07 -0.04 -0.04 7.74 7.14 3m1cA1 PRO 301 HA -0.17 0.10 0.14 -0.51 4.44 4.00 3m1cA1 PRO 301 HB2 -0.13 -0.01 -0.02 -0.04 2.28 2.08 3m1cA1 PRO 301 HB3 -0.11 0.02 0.06 -0.04 2.02 1.95 3m1cA1 PRO 301 HG2 -0.15 0.04 0.08 -0.04 2.03 1.96 3m1cA1 PRO 301 HG3 -0.19 0.11 0.07 -0.04 2.03 1.98 3m1cA1 PRO 301 HD2 -0.33 0.03 0.19 -0.04 3.68 3.52 3m1cA1 PRO 301 HD3 -0.54 0.38 0.38 -0.04 3.65 3.82 3m1cA1 THR 302 H -0.21 0.10 -0.43 -0.55 8.28 7.19 3m1cA1 THR 302 HA -0.08 0.07 0.35 -0.75 4.39 3.98 3m1cA1 THR 302 HB -0.06 -0.00 0.11 -0.04 4.32 4.33 3m1cA1 THR 302 HG23 -0.10 0.00 0.00 -0.04 1.22 1.09 3m1cA1 ASP 303 H -0.14 0.44 -0.49 -0.55 8.40 7.66 3m1cA1 ASP 303 HA -0.05 0.13 0.84 -0.75 4.63 4.80 3m1cA1 ASP 303 HB2 -0.08 0.02 0.15 -0.04 2.71 2.76 3m1cA1 ASP 303 HB3 -0.04 0.20 0.16 -0.04 2.70 2.99 3m1cA1 GLU 304 H -0.05 0.18 -0.35 -0.55 8.60 7.83 3m1cA1 GLU 304 HA -0.04 0.13 0.41 -0.75 4.29 4.04 3m1cA1 GLU 304 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 3m1cA1 GLU 304 HB3 -0.02 -0.03 -0.05 -0.04 1.99 1.85 3m1cA1 GLU 304 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 3m1cA1 GLU 304 HG3 -0.06 0.09 -0.02 -0.04 2.34 2.31 3m1cA1 ASN 305 H -0.02 0.02 -0.11 -0.55 8.53 7.88 3m1cA1 ASN 305 HA -0.00 0.06 0.44 -0.75 4.76 4.51 3m1cA1 ASN 305 HB2 -0.00 -0.04 0.08 -0.04 2.88 2.88 3m1cA1 ASN 305 HB3 -0.00 -0.03 0.11 -0.04 2.79 2.83 3m1cA1 ASN 305 HD21 0.01 -0.03 -0.11 -0.04 7.03 6.85 3m1cA1 ASN 305 HD22 0.01 0.02 -0.15 -0.04 7.74 7.57 3m1cA1 ALA 306 H -0.00 0.14 -0.07 -0.55 8.40 7.92 3m1cA1 ALA 306 HA 0.02 0.21 0.71 -0.75 4.34 4.53 3m1cA1 ALA 306 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 3m1cA1 PRO 307 HA -0.01 0.12 0.39 -0.51 4.44 4.43 3m1cA1 PRO 307 HB2 0.04 -0.06 -0.10 -0.04 2.28 2.13 3m1cA1 PRO 307 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 3m1cA1 PRO 307 HG2 0.10 0.00 0.03 -0.04 2.03 2.12 3m1cA1 PRO 307 HG3 0.08 0.07 0.02 -0.04 2.03 2.17 3m1cA1 PRO 307 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 3m1cA1 PRO 307 HD3 0.04 0.16 0.19 -0.04 3.65 4.00 3m1cA1 ALA 308 H -0.02 0.18 0.20 -0.55 8.40 8.21 3m1cA1 ALA 308 HA 0.03 0.09 0.54 -0.75 4.34 4.24 3m1cA1 ALA 308 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 3m1cA1 VAL 309 H 0.05 0.18 0.21 -0.55 8.24 8.13 3m1cA1 VAL 309 HA 0.02 -0.00 0.39 -0.75 4.13 3.78 3m1cA1 VAL 309 HB 0.07 -0.05 0.03 -0.04 2.12 2.13 3m1cA1 VAL 309 HG13 0.09 -0.01 0.05 -0.04 0.97 1.05 3m1cA1 VAL 309 HG23 0.19 0.08 -0.07 -0.04 0.95 1.12 3m1cA1 LEU 310 H 0.00 0.45 0.32 -0.55 8.37 8.59 3m1cA1 LEU 310 HA 0.10 0.04 0.47 -0.75 4.35 4.21 3m1cA1 LEU 310 HB2 0.20 -0.04 0.12 -0.04 1.64 1.88 3m1cA1 LEU 310 HB3 0.13 0.13 0.14 -0.04 1.64 2.00 3m1cA1 LEU 310 HG -0.04 0.01 -0.17 -0.04 1.64 1.40 3m1cA1 LEU 310 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 3m1cA1 LEU 310 HD23 0.05 0.01 -0.01 -0.04 0.89 0.89 3m1cA1 PRO 311 HA 0.10 0.07 0.46 -0.51 4.44 4.56 3m1cA1 PRO 311 HB2 0.08 -0.00 -0.04 -0.04 2.28 2.28 3m1cA1 PRO 311 HB3 0.24 -0.01 0.09 -0.04 2.02 2.30 3m1cA1 PRO 311 HG2 0.13 -0.03 0.09 -0.04 2.03 2.18 3m1cA1 PRO 311 HG3 0.13 0.00 0.12 -0.04 2.03 2.24 3m1cA1 PRO 311 HD2 0.08 0.34 0.34 -0.04 3.68 4.40 3m1cA1 PRO 311 HD3 0.10 0.09 0.30 -0.04 3.65 4.10 3m1cA1 GLY 312 H -0.04 0.14 0.18 -0.55 8.43 8.17 3m1cA1 GLY 312 HA2 -1.04 -0.07 0.25 -0.51 4.01 2.64 3m1cA1 GLY 312 HA3 -0.44 0.34 0.83 -0.51 4.01 4.23 3m1cA1 PRO 313 HA 0.06 0.27 0.55 -0.51 4.44 4.82 3m1cA1 PRO 313 HB2 -0.08 0.01 -0.01 -0.04 2.28 2.16 3m1cA1 PRO 313 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 3m1cA1 PRO 313 HG2 -0.13 0.11 -0.01 -0.04 2.03 1.97 3m1cA1 PRO 313 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.96 3m1cA1 PRO 313 HD2 -0.36 0.41 0.23 -0.04 3.68 3.91 3m1cA1 PRO 313 HD3 -0.65 -0.01 0.14 -0.04 3.65 3.08 3m1cA1 PRO 314 HA -0.04 0.07 0.52 -0.51 4.44 4.49 3m1cA1 PRO 314 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 3m1cA1 PRO 314 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 3m1cA1 PRO 314 HG2 0.02 -0.09 0.09 -0.04 2.03 2.01 3m1cA1 PRO 314 HG3 0.03 0.01 0.09 -0.04 2.03 2.12 3m1cA1 PRO 314 HD2 0.02 0.03 0.15 -0.04 3.68 3.84 3m1cA1 PRO 314 HD3 0.05 0.44 0.26 -0.04 3.65 4.36 3m1cA1 ALA 315 H -0.02 0.05 0.17 -0.55 8.40 8.05 3m1cA1 ALA 315 HA -0.04 0.03 0.44 -0.75 4.34 4.01 3m1cA1 ALA 315 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 3m1cA1 GLY 316 H 0.02 0.34 0.31 -0.55 8.43 8.55 3m1cA1 GLY 316 HA2 0.02 0.10 0.54 -0.51 4.01 4.17 3m1cA1 GLY 316 HA3 0.04 -0.00 0.45 -0.51 4.01 3.99 3m1cA1 PRO 317 HA -0.00 0.10 0.54 -0.51 4.44 4.57 3m1cA1 PRO 317 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 3m1cA1 PRO 317 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.89 3m1cA1 PRO 317 HG2 0.03 0.04 -0.54 -0.04 2.03 1.53 3m1cA1 PRO 317 HG3 0.02 -0.14 -0.55 -0.04 2.03 1.33 3m1cA1 PRO 317 HD2 0.03 0.10 0.07 -0.04 3.68 3.85 3m1cA1 PRO 317 HD3 0.03 0.26 -0.01 -0.04 3.65 3.89 3m1cA1 ARG 318 H -0.09 0.10 0.06 -0.55 8.46 7.97 3m1cA1 ARG 318 HA -0.13 0.20 1.02 -0.75 4.34 4.68 3m1cA1 ARG 318 HB2 -0.68 -0.01 0.01 -0.04 1.90 1.18 3m1cA1 ARG 318 HB3 -0.22 -0.00 0.04 -0.04 1.80 1.58 3m1cA1 ARG 318 HG2 -0.15 -0.02 0.07 -0.04 1.67 1.53 3m1cA1 ARG 318 HG3 -0.46 0.03 0.04 -0.04 1.67 1.24 3m1cA1 ARG 318 HD2 -0.09 0.12 0.01 -0.04 3.22 3.21 3m1cA1 ARG 318 HD3 -0.26 -0.06 -0.02 -0.04 3.22 2.83 3m1cA1 TYR 319 H -0.00 0.04 0.05 -0.55 8.29 7.83 3m1cA1 TYR 319 HA 0.07 0.29 1.01 -0.75 4.56 5.17 3m1cA1 TYR 319 HB2 0.06 -0.04 -0.05 -0.04 3.06 2.98 3m1cA1 TYR 319 HB3 0.04 0.06 -0.14 -0.04 2.98 2.90 3m1cA1 TYR 319 HD2 0.14 0.09 -0.24 -0.04 7.15 7.10 3m1cA1 TYR 319 HE2 0.21 0.01 -0.11 -0.04 6.85 6.92 3m1cA1 ARG 320 H 0.18 0.87 0.15 -0.55 8.46 9.11 3m1cA1 ARG 320 HA -0.03 0.08 0.83 -0.75 4.34 4.47 3m1cA1 ARG 320 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 3m1cA1 ARG 320 HB3 0.14 0.08 0.01 -0.04 1.80 1.99 3m1cA1 ARG 320 HG2 -0.66 -0.02 -0.32 -0.04 1.67 0.63 3m1cA1 ARG 320 HG3 -0.29 0.03 -0.02 -0.04 1.67 1.35 3m1cA1 ARG 320 HD2 0.01 -0.06 0.06 -0.04 3.22 3.19 3m1cA1 ARG 320 HD3 0.22 0.20 0.02 -0.04 3.22 3.62 3m1cA1 VAL 321 H -0.23 0.25 0.06 -0.55 8.24 7.77 3m1cA1 VAL 321 HA -0.12 0.21 1.14 -0.75 4.13 4.60 3m1cA1 VAL 321 HB -0.17 0.06 0.13 -0.04 2.12 2.10 3m1cA1 VAL 321 HG13 -0.19 -0.03 -0.15 -0.04 0.97 0.57 3m1cA1 VAL 321 HG23 -0.10 -0.02 -0.14 -0.04 0.95 0.64 3m1cA1 PHE 322 H 0.03 0.57 0.37 -0.55 8.34 8.76 3m1cA1 PHE 322 HA -0.15 0.36 1.05 -0.75 4.62 5.12 3m1cA1 PHE 322 HB2 -0.04 -0.04 0.14 -0.04 3.15 3.17 3m1cA1 PHE 322 HB3 -0.04 -0.00 0.06 -0.04 3.06 3.03 3m1cA1 PHE 322 HD2 -0.01 0.16 -0.08 -0.04 7.28 7.30 3m1cA1 PHE 322 HE2 0.03 0.07 -0.12 -0.04 7.38 7.31 3m1cA1 PHE 322 HZ 0.03 0.06 0.02 -0.04 7.32 7.39 3m1cA1 VAL 323 H -0.04 0.58 0.21 -0.55 8.24 8.44 3m1cA1 VAL 323 HA -0.07 0.26 1.14 -0.75 4.13 4.70 3m1cA1 VAL 323 HB -0.13 0.06 0.08 -0.04 2.12 2.10 3m1cA1 VAL 323 HG13 -0.50 0.03 -0.29 -0.04 0.97 0.18 3m1cA1 VAL 323 HG23 -0.02 -0.03 -0.35 -0.04 0.95 0.51 3m1cA1 LEU 324 H -0.05 0.68 0.35 -0.55 8.37 8.80 3m1cA1 LEU 324 HA 0.02 0.16 0.97 -0.75 4.35 4.75 3m1cA1 LEU 324 HB2 -0.04 -0.10 0.08 -0.04 1.64 1.54 3m1cA1 LEU 324 HB3 -0.03 0.22 0.16 -0.04 1.64 1.95 3m1cA1 LEU 324 HG 0.02 0.16 -0.21 -0.04 1.64 1.57 3m1cA1 LEU 324 HD13 0.01 -0.02 -0.24 -0.04 0.93 0.63 3m1cA1 LEU 324 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 3m1cA1 GLY 325 H 0.03 0.19 0.19 -0.55 8.43 8.30 3m1cA1 GLY 325 HA2 0.04 0.07 0.32 -0.51 4.01 3.92 3m1cA1 GLY 325 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 3m1cA1 ALA 326 H 0.11 0.02 -0.07 -0.55 8.40 7.92 3m1cA1 ALA 326 HA 0.20 0.17 0.65 -0.75 4.34 4.61 3m1cA1 ALA 326 HB3 0.21 -0.00 -0.03 -0.04 1.41 1.55 3m1cA1 PRO 327 HA 0.07 0.17 0.39 -0.51 4.44 4.55 3m1cA1 PRO 327 HB2 0.02 0.05 0.29 -0.04 2.28 2.61 3m1cA1 PRO 327 HB3 0.03 0.03 -0.04 -0.04 2.02 2.00 3m1cA1 PRO 327 HG2 0.04 -0.08 -0.01 -0.04 2.03 1.94 3m1cA1 PRO 327 HG3 0.10 0.10 -0.06 -0.04 2.03 2.13 3m1cA1 PRO 327 HD2 0.10 0.04 0.11 -0.04 3.68 3.88 3m1cA1 PRO 327 HD3 0.22 0.26 0.10 -0.04 3.65 4.19 3m1cA1 ASN 332 HA -0.04 -0.09 0.26 -0.75 4.76 4.14 3m1cA1 ASN 332 HB2 -0.02 0.07 0.03 -0.04 2.88 2.92 3m1cA1 ASN 332 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 3m1cA1 ASN 332 HD21 -0.06 0.03 0.01 -0.04 7.03 6.98 3m1cA1 ASN 332 HD22 -0.03 0.04 0.02 -0.04 7.74 7.73 3m1cA1 GLY 333 H -0.04 0.11 0.13 -0.55 8.43 8.08 3m1cA1 GLY 333 HA2 -0.03 0.12 0.22 -0.51 4.01 3.81 3m1cA1 GLY 333 HA3 -0.04 0.03 0.38 -0.51 4.01 3.87 3m1cA1 SER 334 H -0.06 0.12 0.09 -0.55 8.46 8.06 3m1cA1 SER 334 HA -0.05 0.08 0.37 -0.75 4.49 4.14 3m1cA1 SER 334 HB2 -0.07 0.02 0.03 -0.04 3.95 3.88 3m1cA1 SER 334 HB3 -0.05 0.05 0.10 -0.04 3.93 3.98 3m1cA1 ALA 335 H -0.13 0.11 -0.24 -0.55 8.40 7.59 3m1cA1 ALA 335 HA -0.44 0.03 0.37 -0.75 4.34 3.54 3m1cA1 ALA 335 HB3 -0.22 0.06 0.02 -0.04 1.41 1.23 3m1cA1 LEU 336 H -0.03 0.32 -0.22 -0.55 8.37 7.89 3m1cA1 LEU 336 HA 0.10 0.07 0.45 -0.75 4.35 4.21 3m1cA1 LEU 336 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.71 3m1cA1 LEU 336 HB3 -0.03 0.16 0.18 -0.04 1.64 1.91 3m1cA1 LEU 336 HG -0.12 0.01 -0.22 -0.04 1.64 1.27 3m1cA1 LEU 336 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 3m1cA1 LEU 336 HD23 -0.10 -0.00 -0.01 -0.04 0.89 0.74 3m1cA1 ASP 337 H -0.02 0.24 -0.02 -0.55 8.40 8.05 3m1cA1 ASP 337 HA -0.02 0.04 0.38 -0.75 4.63 4.28 3m1cA1 ASP 337 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.75 3m1cA1 ASP 337 HB3 -0.02 0.01 0.20 -0.04 2.70 2.86 3m1cA1 ALA 338 H 0.02 0.64 -0.05 -0.55 8.40 8.47 3m1cA1 ALA 338 HA 0.07 -0.02 0.36 -0.75 4.34 4.00 3m1cA1 ALA 338 HB3 0.15 0.01 0.09 -0.04 1.41 1.61 3m1cA1 LEU 339 H 0.28 0.47 -0.25 -0.55 8.37 8.33 3m1cA1 LEU 339 HA 0.17 -0.03 0.34 -0.75 4.35 4.08 3m1cA1 LEU 339 HB2 0.63 0.09 0.12 -0.04 1.64 2.43 3m1cA1 LEU 339 HB3 0.28 0.10 0.10 -0.04 1.64 2.08 3m1cA1 LEU 339 HG 0.17 -0.05 -0.06 -0.04 1.64 1.66 3m1cA1 LEU 339 HD13 -0.25 -0.00 -0.03 -0.04 0.93 0.60 3m1cA1 LEU 339 HD23 0.23 0.02 -0.13 -0.04 0.89 0.97 3m1cA1 ARG 340 H 0.08 0.51 -0.23 -0.55 8.46 8.28 3m1cA1 ARG 340 HA 0.26 0.05 0.59 -0.75 4.34 4.48 3m1cA1 ARG 340 HB2 -0.00 0.16 0.20 -0.04 1.90 2.21 3m1cA1 ARG 340 HB3 0.02 -0.03 -0.06 -0.04 1.80 1.69 3m1cA1 ARG 340 HG2 -0.07 -0.02 0.05 -0.04 1.67 1.59 3m1cA1 ARG 340 HG3 -0.24 -0.01 -0.02 -0.04 1.67 1.37 3m1cA1 ARG 340 HD2 -0.11 -0.06 -0.05 -0.04 3.22 2.95 3m1cA1 ARG 340 HD3 -0.08 -0.04 0.01 -0.04 3.22 3.07 3m1cA1 ARG 341 H -0.02 0.46 -0.05 -0.55 8.46 8.30 3m1cA1 ARG 341 HA -0.14 0.01 0.35 -0.75 4.34 3.80 3m1cA1 ARG 341 HB2 -0.06 0.17 0.19 -0.04 1.90 2.16 3m1cA1 ARG 341 HB3 -0.16 -0.05 -0.02 -0.04 1.80 1.53 3m1cA1 ARG 341 HG2 0.00 0.07 -0.01 -0.04 1.67 1.69 3m1cA1 ARG 341 HG3 0.05 -0.06 -0.03 -0.04 1.67 1.59 3m1cA1 ARG 341 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 3m1cA1 ARG 341 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 3m1cA1 VAL 342 H -0.18 0.48 -0.28 -0.55 8.24 7.71 3m1cA1 VAL 342 HA -0.87 0.00 0.29 -0.75 4.13 2.80 3m1cA1 VAL 342 HB -0.10 0.09 0.07 -0.04 2.12 2.14 3m1cA1 VAL 342 HG13 -0.12 -0.02 -0.19 -0.04 0.97 0.59 3m1cA1 VAL 342 HG23 0.03 0.06 -0.16 -0.04 0.95 0.83 3m1cA1 ALA 343 H -0.10 0.54 -0.09 -0.55 8.40 8.21 3m1cA1 ALA 343 HA -0.14 -0.01 0.42 -0.75 4.34 3.85 3m1cA1 ALA 343 HB3 -0.12 0.02 0.05 -0.04 1.41 1.32 3m1cA1 GLY 344 H -0.20 0.24 -0.89 -0.55 8.43 7.04 3m1cA1 GLY 344 HA2 -0.00 0.05 0.60 -0.51 4.01 4.15 3m1cA1 GLY 344 HA3 -0.03 0.04 0.23 -0.51 4.01 3.74 3m1cA1 TYR 345 H -0.13 0.41 -0.13 -0.55 8.29 7.89 3m1cA1 TYR 345 HA 0.11 -0.02 0.14 -0.75 4.56 4.04 3m1cA1 TYR 345 HB2 -0.07 0.15 0.08 -0.04 3.06 3.18 3m1cA1 TYR 345 HB3 -0.10 -0.10 -0.08 -0.04 2.98 2.65 3m1cA1 TYR 345 HD2 0.01 -0.05 -0.19 -0.04 7.15 6.88 3m1cA1 TYR 345 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.77 3m1cA1 PRO 346 HA 0.14 0.05 0.32 -0.51 4.44 4.44 3m1cA1 PRO 346 HB2 -0.07 0.04 -0.12 -0.04 2.28 2.09 3m1cA1 PRO 346 HB3 -0.23 -0.03 -0.01 -0.04 2.02 1.71 3m1cA1 PRO 346 HG2 -0.17 0.04 -0.06 -0.04 2.03 1.80 3m1cA1 PRO 346 HG3 -0.14 -0.02 -0.03 -0.04 2.03 1.79 3m1cA1 PRO 346 HD2 -0.01 0.24 -0.42 -0.04 3.68 3.45 3m1cA1 PRO 346 HD3 0.01 0.27 0.02 -0.04 3.65 3.91 3m1cA1 GLU 347 H 0.14 0.33 -0.33 -0.55 8.60 8.20 3m1cA1 GLU 347 HA 0.29 0.15 0.66 -0.75 4.29 4.63 3m1cA1 GLU 347 HB2 0.11 0.15 0.09 -0.04 2.09 2.41 3m1cA1 GLU 347 HB3 0.13 -0.19 0.21 -0.04 1.99 2.10 3m1cA1 GLU 347 HG2 0.33 -0.03 -0.07 -0.04 2.34 2.52 3m1cA1 GLU 347 HG3 0.12 0.08 -0.05 -0.04 2.34 2.45 3m1cA1 GLU 348 H 0.25 0.37 -0.35 -0.55 8.60 8.33 3m1cA1 GLU 348 HA 0.10 0.20 0.44 -0.75 4.29 4.27 3m1cA1 GLU 348 HB2 0.27 0.18 0.07 -0.04 2.09 2.57 3m1cA1 GLU 348 HB3 0.09 -0.11 -0.08 -0.04 1.99 1.85 3m1cA1 GLU 348 HG2 0.09 -0.14 -0.17 -0.04 2.34 2.09 3m1cA1 GLU 348 HG3 0.12 0.02 -0.25 -0.04 2.34 2.19 3m1cA1 SER 349 H 0.23 0.32 -0.01 -0.55 8.46 8.46 3m1cA1 SER 349 HA 0.01 0.15 0.63 -0.75 4.49 4.52 3m1cA1 SER 349 HB2 -0.19 0.15 -0.13 -0.04 3.95 3.74 3m1cA1 SER 349 HB3 -0.60 0.03 -0.14 -0.04 3.93 3.18 3m1cA1 THR 350 H 0.01 0.04 0.13 -0.55 8.28 7.91 3m1cA1 THR 350 HA 0.11 0.29 0.93 -0.75 4.39 4.97 3m1cA1 THR 350 HB 0.03 0.01 0.19 -0.04 4.32 4.50 3m1cA1 THR 350 HG23 0.05 0.04 -0.06 -0.04 1.22 1.21 3m1cA1 ASN 351 H -0.04 0.06 0.01 -0.55 8.53 8.02 3m1cA1 ASN 351 HA 0.12 0.20 0.80 -0.75 4.76 5.13 3m1cA1 ASN 351 HB2 0.03 0.21 -0.01 -0.04 2.88 3.06 3m1cA1 ASN 351 HB3 -0.07 -0.05 0.19 -0.04 2.79 2.81 3m1cA1 ASN 351 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 3m1cA1 ASN 351 HD22 -0.01 0.20 0.05 -0.04 7.74 7.94 3m1cA1 TYR 352 H 0.41 0.29 0.08 -0.55 8.29 8.51 3m1cA1 TYR 352 HA 0.33 0.11 0.26 -0.75 4.56 4.52 3m1cA1 TYR 352 HB2 0.33 0.07 0.07 -0.04 3.06 3.48 3m1cA1 TYR 352 HB3 0.27 0.04 0.07 -0.04 2.98 3.33 3m1cA1 TYR 352 HD2 0.37 0.02 -0.06 -0.04 7.15 7.43 3m1cA1 TYR 352 HE2 0.36 0.01 -0.12 -0.04 6.85 7.05 3m1cA1 ALA 353 H -0.35 0.03 -0.64 -0.55 8.40 6.90 3m1cA1 ALA 353 HA -0.39 0.06 0.38 -0.75 4.34 3.65 3m1cA1 ALA 353 HB3 -0.14 0.02 -0.02 -0.04 1.41 1.23 3m1cA1 GLN 354 H -0.19 0.18 -0.06 -0.55 8.47 7.85 3m1cA1 GLN 354 HA -0.18 0.03 0.29 -0.75 4.36 3.75 3m1cA1 GLN 354 HB2 -0.36 -0.00 0.08 -0.04 2.15 1.83 3m1cA1 GLN 354 HB3 -0.23 0.12 0.08 -0.04 2.02 1.95 3m1cA1 GLN 354 HG2 -0.09 0.09 0.07 -0.04 2.40 2.43 3m1cA1 GLN 354 HG3 -0.11 -0.11 0.11 -0.04 2.39 2.24 3m1cA1 GLN 354 HE21 -0.05 0.38 0.10 -0.04 6.97 7.36 3m1cA1 GLN 354 HE22 -0.05 0.55 0.26 -0.04 7.69 8.42 3m1cA1 TYR 355 H -0.18 0.20 -0.61 -0.55 8.29 7.14 3m1cA1 TYR 355 HA -0.19 0.11 0.49 -0.75 4.56 4.22 3m1cA1 TYR 355 HB2 0.00 0.03 0.07 -0.04 3.06 3.12 3m1cA1 TYR 355 HB3 -0.10 0.13 -0.07 -0.04 2.98 2.90 3m1cA1 TYR 355 HD2 -0.07 -0.07 -0.11 -0.04 7.15 6.86 3m1cA1 TYR 355 HE2 0.05 0.05 -0.14 -0.04 6.85 6.77 3m1cA1 MET 356 H 0.05 0.39 0.05 -0.55 8.47 8.42 3m1cA1 MET 356 HA -0.16 0.01 0.42 -0.75 4.52 4.04 3m1cA1 MET 356 HB2 -0.32 0.10 0.13 -0.04 2.15 2.03 3m1cA1 MET 356 HB3 -0.10 -0.06 -0.01 -0.04 2.03 1.82 3m1cA1 MET 356 HG2 0.22 0.20 0.18 -0.04 2.63 3.18 3m1cA1 MET 356 HG3 0.33 -0.09 -0.04 -0.04 2.56 2.72 3m1cA1 MET 356 HE3 0.49 0.01 -0.05 -0.04 2.10 2.50 3m1cA1 SER 357 H -0.33 0.61 -0.32 -0.55 8.46 7.88 3m1cA1 SER 357 HA -0.26 0.15 0.36 -0.75 4.49 3.98 3m1cA1 SER 357 HB2 -0.49 -0.06 -0.00 -0.04 3.95 3.35 3m1cA1 SER 357 HB3 -0.12 0.22 0.08 -0.04 3.93 4.07 3m1cA1 ARG 358 H -0.24 0.44 -0.16 -0.55 8.46 7.95 3m1cA1 ARG 358 HA -0.57 0.01 0.31 -0.75 4.34 3.34 3m1cA1 ARG 358 HB2 -0.47 0.19 0.18 -0.04 1.90 1.76 3m1cA1 ARG 358 HB3 -0.28 0.04 0.05 -0.04 1.80 1.56 3m1cA1 ARG 358 HG2 -0.31 -0.07 0.03 -0.04 1.67 1.28 3m1cA1 ARG 358 HG3 -1.00 -0.01 -0.00 -0.04 1.67 0.62 3m1cA1 ARG 358 HD2 -0.12 -0.02 -0.05 -0.04 3.22 2.98 3m1cA1 ARG 358 HD3 -0.14 -0.02 -0.05 -0.04 3.22 2.98 3m1cA1 ALA 359 H -0.16 0.59 -0.28 -0.55 8.40 8.01 3m1cA1 ALA 359 HA -0.09 0.00 0.41 -0.75 4.34 3.91 3m1cA1 ALA 359 HB3 -0.22 0.03 0.04 -0.04 1.41 1.22 3m1cA1 TYR 360 H -0.00 0.61 -0.05 -0.55 8.29 8.30 3m1cA1 TYR 360 HA 0.04 0.01 0.35 -0.75 4.56 4.21 3m1cA1 TYR 360 HB2 0.07 0.27 0.21 -0.04 3.06 3.57 3m1cA1 TYR 360 HB3 0.20 -0.06 -0.01 -0.04 2.98 3.07 3m1cA1 TYR 360 HD2 -0.20 0.12 0.03 -0.04 7.15 7.05 3m1cA1 TYR 360 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 3m1cA1 ALA 361 H 0.19 0.37 -0.38 -0.55 8.40 8.04 3m1cA1 ALA 361 HA -0.03 0.06 0.54 -0.75 4.34 4.15 3m1cA1 ALA 361 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 3m1cA1 GLU 362 H 0.03 0.68 0.00 -0.55 8.60 8.77 3m1cA1 GLU 362 HA 0.01 0.00 0.35 -0.75 4.29 3.90 3m1cA1 GLU 362 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 3m1cA1 GLU 362 HB3 0.04 -0.08 0.00 -0.04 1.99 1.91 3m1cA1 GLU 362 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.24 3m1cA1 GLU 362 HG3 -0.04 0.08 -0.04 -0.04 2.34 2.30 3m1cA1 PHE 363 H 0.20 0.38 -0.46 -0.55 8.34 7.91 3m1cA1 PHE 363 HA -0.02 0.02 0.37 -0.75 4.62 4.23 3m1cA1 PHE 363 HB2 -0.06 -0.05 -0.01 -0.04 3.15 2.99 3m1cA1 PHE 363 HB3 -0.00 0.09 0.05 -0.04 3.06 3.16 3m1cA1 PHE 363 HD2 -0.10 0.03 -0.11 -0.04 7.28 7.05 3m1cA1 PHE 363 HE2 -0.58 0.01 -0.04 -0.04 7.38 6.73 3m1cA1 PHE 363 HZ -0.74 0.04 -0.02 -0.04 7.32 6.56 3m1cA1 LEU 364 H 0.07 0.34 -0.28 -0.55 8.37 7.96 3m1cA1 LEU 364 HA -0.34 0.10 0.66 -0.75 4.35 4.01 3m1cA1 LEU 364 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 3m1cA1 LEU 364 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.52 3m1cA1 LEU 364 HG 0.26 0.03 0.00 -0.04 1.64 1.89 3m1cA1 LEU 364 HD13 0.18 -0.02 -0.03 -0.04 0.93 1.02 3m1cA1 LEU 364 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 3m1cA1 GLY 365 H -0.07 0.29 -0.48 -0.55 8.43 7.62 3m1cA1 GLY 365 HA2 -0.06 0.10 0.54 -0.51 4.01 4.09 3m1cA1 GLY 365 HA3 -0.05 -0.06 0.25 -0.51 4.01 3.65 3m1cA1 GLU 366 H -0.17 0.24 -0.50 -0.55 8.60 7.62 3m1cA1 GLU 366 HA -0.05 -0.09 0.32 -0.75 4.29 3.73 3m1cA1 GLU 366 HB2 -0.05 -0.07 0.06 -0.04 2.09 1.99 3m1cA1 GLU 366 HB3 -0.10 0.02 0.05 -0.04 1.99 1.92 3m1cA1 GLU 366 HG2 -0.25 0.05 0.01 -0.04 2.34 2.11 3m1cA1 GLU 366 HG3 -0.10 0.04 -0.23 -0.04 2.34 2.01 3m1cA1 ASP 367 H -0.03 -0.01 0.18 -0.55 8.40 7.99 3m1cA1 ASP 367 HA -0.03 0.15 0.53 -0.75 4.63 4.53 3m1cA1 ASP 367 HB2 -0.03 0.03 0.16 -0.04 2.71 2.83 3m1cA1 ASP 367 HB3 -0.03 -0.07 0.11 -0.04 2.70 2.67 3m1cA1 PRO 368 HA -0.02 0.23 0.40 -0.51 4.44 4.53 3m1cA1 PRO 368 HB2 -0.00 -0.02 -0.07 -0.04 2.28 2.15 3m1cA1 PRO 368 HB3 -0.00 0.10 0.08 -0.04 2.02 2.15 3m1cA1 PRO 368 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 3m1cA1 PRO 368 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 3m1cA1 PRO 368 HD2 -0.01 -0.03 0.19 -0.04 3.68 3.79 3m1cA1 PRO 368 HD3 -0.02 0.18 0.28 -0.04 3.65 4.06 3m1cA1 GLY 369 H -0.02 0.05 -0.24 -0.55 8.43 7.67 3m1cA1 GLY 369 HA2 -0.01 0.06 0.22 -0.51 4.01 3.76 3m1cA1 GLY 369 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.71 3m1cA1 SER 370 H -0.02 0.15 -0.20 -0.55 8.46 7.84 3m1cA1 SER 370 HA -0.03 0.03 0.43 -0.75 4.49 4.17 3m1cA1 SER 370 HB2 -0.03 0.02 -0.04 -0.04 3.95 3.87 3m1cA1 SER 370 HB3 -0.03 0.14 -0.21 -0.04 3.93 3.79 3m1cA1 GLY 371 H -0.02 0.32 -0.50 -0.55 8.43 7.68 3m1cA1 GLY 371 HA2 -0.03 0.10 0.31 -0.51 4.01 3.88 3m1cA1 GLY 371 HA3 -0.03 -0.06 0.46 -0.51 4.01 3.87 3m1cA1 THR 372 H -0.04 0.08 0.23 -0.55 8.28 8.01 3m1cA1 THR 372 HA -0.03 0.30 0.92 -0.75 4.39 4.82 3m1cA1 THR 372 HB -0.03 0.03 0.14 -0.04 4.32 4.42 3m1cA1 THR 372 HG23 -0.08 0.01 -0.03 -0.04 1.22 1.08 3m1cA1 ASP 373 H -0.03 0.37 -0.08 -0.55 8.40 8.11 3m1cA1 ASP 373 HA -0.03 0.02 0.50 -0.75 4.63 4.37 3m1cA1 ASP 373 HB2 -0.03 0.10 0.08 -0.04 2.71 2.82 3m1cA1 ASP 373 HB3 -0.03 -0.07 0.12 -0.04 2.70 2.67 3m1cA1 ALA 374 H -0.04 0.03 0.06 -0.55 8.40 7.90 3m1cA1 ALA 374 HA -0.05 0.15 0.16 -0.75 4.34 3.85 3m1cA1 ALA 374 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 3m1cA1 ARG 375 H -0.01 0.69 0.10 -0.55 8.46 8.69 3m1cA1 ARG 375 HA -0.04 0.13 0.80 -0.75 4.34 4.47 3m1cA1 ARG 375 HB2 0.03 0.00 0.28 -0.04 1.90 2.17 3m1cA1 ARG 375 HB3 -0.01 -0.19 0.13 -0.04 1.80 1.69 3m1cA1 ARG 375 HG2 -0.02 -0.07 -0.12 -0.04 1.67 1.42 3m1cA1 ARG 375 HG3 -0.01 0.23 -0.31 -0.04 1.67 1.54 3m1cA1 ARG 375 HD2 0.01 0.26 0.07 -0.04 3.22 3.52 3m1cA1 ARG 375 HD3 -0.01 -0.21 0.04 -0.04 3.22 3.01 3m1cA1 PRO 376 HA -0.06 0.10 0.32 -0.51 4.44 4.29 3m1cA1 PRO 376 HB2 -0.36 -0.06 0.02 -0.04 2.28 1.85 3m1cA1 PRO 376 HB3 -0.35 0.11 -0.00 -0.04 2.02 1.74 3m1cA1 PRO 376 HG2 -0.13 0.07 -0.01 -0.04 2.03 1.92 3m1cA1 PRO 376 HG3 -0.09 0.06 -0.07 -0.04 2.03 1.88 3m1cA1 PRO 376 HD2 -0.10 0.08 0.09 -0.04 3.68 3.71 3m1cA1 PRO 376 HD3 -0.07 0.23 -0.54 -0.04 3.65 3.23 3m1cA1 SER 377 H -0.19 0.12 -0.19 -0.55 8.46 7.65 3m1cA1 SER 377 HA -0.29 0.09 0.28 -0.75 4.49 3.81 3m1cA1 SER 377 HB2 -0.07 -0.01 0.04 -0.04 3.95 3.87 3m1cA1 SER 377 HB3 -0.07 0.05 -0.05 -0.04 3.93 3.82 3m1cA1 LEU 378 H -0.00 0.11 -0.22 -0.55 8.37 7.71 3m1cA1 LEU 378 HA 0.07 0.03 0.31 -0.75 4.35 4.01 3m1cA1 LEU 378 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 3m1cA1 LEU 378 HB3 0.09 0.14 0.11 -0.04 1.64 1.95 3m1cA1 LEU 378 HG 0.11 -0.05 -0.23 -0.04 1.64 1.43 3m1cA1 LEU 378 HD13 0.05 0.01 -0.08 -0.04 0.93 0.86 3m1cA1 LEU 378 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 3m1cA1 PHE 379 H 0.23 0.60 -0.10 -0.55 8.34 8.52 3m1cA1 PHE 379 HA 0.13 -0.01 0.23 -0.75 4.62 4.22 3m1cA1 PHE 379 HB2 0.08 0.13 -0.12 -0.04 3.15 3.20 3m1cA1 PHE 379 HB3 0.14 0.05 -0.03 -0.04 3.06 3.19 3m1cA1 PHE 379 HD2 0.21 0.06 -0.24 -0.04 7.28 7.27 3m1cA1 PHE 379 HE2 0.11 0.00 -0.27 -0.04 7.38 7.18 3m1cA1 PHE 379 HZ -0.20 -0.00 -0.15 -0.04 7.32 6.93 3m1cA1 TRP 380 H 0.38 0.56 -0.26 -0.55 7.97 8.10 3m1cA1 TRP 380 HA -0.07 -0.00 0.36 -0.75 4.62 4.16 3m1cA1 TRP 380 HB2 0.04 0.16 0.09 -0.04 3.23 3.48 3m1cA1 TRP 380 HB3 0.01 -0.04 -0.14 -0.04 3.23 3.01 3m1cA1 TRP 380 HD1 0.21 -0.11 -0.16 -0.04 7.22 7.11 3m1cA1 TRP 380 HE1 0.08 0.03 -0.14 -0.04 10.20 10.13 3m1cA1 TRP 380 HE3 0.01 -0.09 -0.10 -0.04 7.59 7.38 3m1cA1 TRP 380 HZ2 0.01 0.30 -0.15 -0.04 7.44 7.56 3m1cA1 TRP 380 HZ3 0.02 0.04 0.00 -0.04 7.13 7.15 3m1cA1 TRP 380 HH2 0.01 0.12 -0.05 -0.04 7.19 7.23 3m1cA1 ARG 381 H 0.22 0.42 -0.18 -0.55 8.46 8.36 3m1cA1 ARG 381 HA 0.29 0.03 0.37 -0.75 4.34 4.28 3m1cA1 ARG 381 HB2 0.13 0.14 0.16 -0.04 1.90 2.29 3m1cA1 ARG 381 HB3 0.19 -0.04 -0.03 -0.04 1.80 1.88 3m1cA1 ARG 381 HG2 0.16 -0.00 0.02 -0.04 1.67 1.81 3m1cA1 ARG 381 HG3 0.15 0.12 0.07 -0.04 1.67 1.96 3m1cA1 ARG 381 HD2 0.11 0.01 -0.04 -0.04 3.22 3.26 3m1cA1 ARG 381 HD3 0.07 -0.06 -0.05 -0.04 3.22 3.15 3m1cA1 LEU 382 H 0.07 0.72 -0.06 -0.55 8.37 8.55 3m1cA1 LEU 382 HA -0.03 0.02 0.37 -0.75 4.35 3.95 3m1cA1 LEU 382 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 3m1cA1 LEU 382 HB3 -0.04 -0.06 -0.10 -0.04 1.64 1.40 3m1cA1 LEU 382 HG 0.08 0.08 -0.11 -0.04 1.64 1.66 3m1cA1 LEU 382 HD13 0.13 -0.00 -0.14 -0.04 0.93 0.88 3m1cA1 LEU 382 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 3m1cA1 ALA 383 H -0.21 0.81 -0.12 -0.55 8.40 8.34 3m1cA1 ALA 383 HA 0.03 -0.03 0.29 -0.75 4.34 3.88 3m1cA1 ALA 383 HB3 -0.40 0.01 0.02 -0.04 1.41 1.00 3m1cA1 GLY 384 H 0.03 0.48 -0.45 -0.55 8.43 7.95 3m1cA1 GLY 384 HA2 0.00 -0.00 0.41 -0.51 4.01 3.91 3m1cA1 GLY 384 HA3 0.15 0.13 0.24 -0.51 4.01 4.02 3m1cA1 LEU 385 H -0.03 0.54 -0.20 -0.55 8.37 8.13 3m1cA1 LEU 385 HA -0.44 0.04 0.47 -0.75 4.35 3.68 3m1cA1 LEU 385 HB2 -0.16 0.17 0.16 -0.04 1.64 1.77 3m1cA1 LEU 385 HB3 -0.19 -0.07 -0.11 -0.04 1.64 1.23 3m1cA1 LEU 385 HG -0.79 0.10 -0.01 -0.04 1.64 0.90 3m1cA1 LEU 385 HD13 -0.20 -0.02 -0.20 -0.04 0.93 0.47 3m1cA1 LEU 385 HD23 -0.56 -0.01 -0.01 -0.04 0.89 0.26 3m1cA1 LEU 386 H -0.09 0.50 -0.21 -0.55 8.37 8.02 3m1cA1 LEU 386 HA -0.04 0.01 0.35 -0.75 4.35 3.92 3m1cA1 LEU 386 HB2 -0.18 0.04 -0.01 -0.04 1.64 1.45 3m1cA1 LEU 386 HB3 -0.11 0.09 0.02 -0.04 1.64 1.61 3m1cA1 LEU 386 HG -0.06 -0.04 -0.27 -0.04 1.64 1.23 3m1cA1 LEU 386 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.74 3m1cA1 LEU 386 HD23 -0.49 0.01 -0.09 -0.04 0.89 0.27 3m1cA1 ALA 387 H 0.02 0.55 -0.17 -0.55 8.40 8.25 3m1cA1 ALA 387 HA 0.19 -0.01 0.41 -0.75 4.34 4.18 3m1cA1 ALA 387 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 3m1cA1 SER 388 H -0.09 0.54 -0.37 -0.55 8.46 8.00 3m1cA1 SER 388 HA -0.04 0.01 0.37 -0.75 4.49 4.08 3m1cA1 SER 388 HB2 -0.43 0.24 0.13 -0.04 3.95 3.85 3m1cA1 SER 388 HB3 -0.98 -0.03 -0.15 -0.04 3.93 2.74 3m1cA1 SER 389 H -0.06 0.37 -0.44 -0.55 8.46 7.78 3m1cA1 SER 389 HA 0.40 0.05 0.50 -0.75 4.49 4.68 3m1cA1 SER 389 HB2 0.45 0.05 0.19 -0.04 3.95 4.61 3m1cA1 SER 389 HB3 0.17 0.19 0.13 -0.04 3.93 4.38 3m1cA1 GLY 390 H 0.23 0.52 -0.16 -0.55 8.43 8.47 3m1cA1 GLY 390 HA2 0.04 -0.04 0.43 -0.51 4.01 3.93 3m1cA1 GLY 390 HA3 0.26 0.10 0.27 -0.51 4.01 4.13 3m1cA1 PHE 391 H 0.07 0.34 -0.45 -0.55 8.34 7.75 3m1cA1 PHE 391 HA -0.67 0.03 0.46 -0.75 4.62 3.69 3m1cA1 PHE 391 HB2 -0.03 0.02 0.02 -0.04 3.15 3.12 3m1cA1 PHE 391 HB3 -0.10 0.18 0.07 -0.04 3.06 3.17 3m1cA1 PHE 391 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.15 3m1cA1 PHE 391 HE2 -0.28 0.10 -0.10 -0.04 7.38 7.07 3m1cA1 PHE 391 HZ -0.39 -0.04 -0.23 -0.04 7.32 6.62 3m1cA1 ALA 392 H 0.13 0.42 -0.25 -0.55 8.40 8.16 3m1cA1 ALA 392 HA -0.06 0.10 0.46 -0.75 4.34 4.09 3m1cA1 ALA 392 HB3 0.34 0.03 -0.27 -0.04 1.41 1.47 3m1cA1 PHE 393 H 0.10 0.54 -0.23 -0.55 8.34 8.21 3m1cA1 PHE 393 HA -0.08 -0.01 0.47 -0.75 4.62 4.24 3m1cA1 PHE 393 HB2 -0.46 -0.02 0.10 -0.04 3.15 2.73 3m1cA1 PHE 393 HB3 -0.63 0.07 0.19 -0.04 3.06 2.65 3m1cA1 PHE 393 HD2 -0.61 0.00 -0.09 -0.04 7.28 6.55 3m1cA1 PHE 393 HE2 -0.26 -0.04 -0.20 -0.04 7.38 6.84 3m1cA1 PHE 393 HZ -0.15 -0.04 -0.10 -0.04 7.32 6.99 3m1cA1 VAL 394 H -0.08 0.63 0.02 -0.55 8.24 8.26 3m1cA1 VAL 394 HA -0.17 -0.04 0.42 -0.75 4.13 3.58 3m1cA1 VAL 394 HB 0.03 -0.06 0.15 -0.04 2.12 2.20 3m1cA1 VAL 394 HG13 -0.25 0.14 0.05 -0.04 0.97 0.87 3m1cA1 VAL 394 HG23 0.14 0.03 0.08 -0.04 0.95 1.16 3m1cA1 ASN 395 H -0.24 0.29 -0.67 -0.55 8.53 7.36 3m1cA1 ASN 395 HA -0.12 0.01 0.48 -0.75 4.76 4.38 3m1cA1 ASN 395 HB2 -0.33 0.19 0.24 -0.04 2.88 2.93 3m1cA1 ASN 395 HB3 -0.19 -0.04 -0.05 -0.04 2.79 2.47 3m1cA1 ASN 395 HD21 -1.12 -0.08 -0.04 -0.04 7.03 5.74 3m1cA1 ASN 395 HD22 -0.62 0.03 -0.04 -0.04 7.74 7.08 3m1cA1 ALA 396 H -0.14 0.75 0.14 -0.55 8.40 8.60 3m1cA1 ALA 396 HA -0.18 -0.01 0.55 -0.75 4.34 3.94 3m1cA1 ALA 396 HB3 -0.02 0.05 0.25 -0.04 1.41 1.65 3m1cA1 ALA 397 H -0.27 0.46 -0.37 -0.55 8.40 7.67 3m1cA1 ALA 397 HA -0.11 0.15 0.35 -0.75 4.34 3.98 3m1cA1 ALA 397 HB3 -0.37 -0.01 0.05 -0.04 1.41 1.05 3m1cA1 HIS 398 H -0.13 0.37 0.04 -0.55 8.41 8.14 3m1cA1 HIS 398 HA -0.07 -0.10 0.40 -0.75 4.63 4.11 3m1cA1 HIS 398 HB2 -0.10 0.15 0.19 -0.04 3.26 3.45 3m1cA1 HIS 398 HB3 -0.07 -0.03 0.04 -0.04 3.20 3.10 3m1cA1 HIS 398 HD2 -0.04 -0.05 0.05 -0.04 6.97 6.89 3m1cA1 HIS 398 HE1 0.01 0.04 0.08 -0.04 7.75 7.83 3m1cA1 ALA 399 H -0.10 0.48 -0.42 -0.55 8.40 7.81 3m1cA1 ALA 399 HA -0.11 -0.06 0.33 -0.75 4.34 3.75 3m1cA1 ALA 399 HB3 -0.38 0.07 0.16 -0.04 1.41 1.23 3m1cA1 HIS 400 H -0.71 0.37 0.11 -0.55 8.41 7.64 3m1cA1 HIS 400 HA -0.06 0.14 0.90 -0.75 4.63 4.87 3m1cA1 HIS 400 HB2 -0.14 -0.03 0.21 -0.04 3.26 3.27 3m1cA1 HIS 400 HB3 -0.08 -0.06 0.12 -0.04 3.20 3.14 3m1cA1 HIS 400 HD2 -0.03 -0.10 -0.05 -0.04 6.97 6.75 3m1cA1 HIS 400 HE1 0.07 -0.14 -0.06 -0.04 7.75 7.58 3m1cA1 ASP 401 H -0.02 0.42 -0.61 -0.55 8.40 7.64 3m1cA1 ASP 401 HA -0.04 -0.02 0.27 -0.75 4.63 4.09 3m1cA1 ASP 401 HB2 -0.02 0.13 0.06 -0.04 2.71 2.84 3m1cA1 ASP 401 HB3 -0.02 0.06 0.03 -0.04 2.70 2.74 3m1cA1 ALA 402 H 0.08 0.43 -0.00 -0.55 8.40 8.36 3m1cA1 ALA 402 HA 0.10 0.02 0.56 -0.75 4.34 4.26 3m1cA1 ALA 402 HB3 0.12 0.05 -0.08 -0.04 1.41 1.46 3m1cA1 ILE 403 H 0.18 0.77 0.22 -0.55 8.25 8.86 3m1cA1 ILE 403 HA 0.10 0.20 0.90 -0.75 4.18 4.62 3m1cA1 ILE 403 HB 0.02 -0.04 0.00 -0.04 1.89 1.83 3m1cA1 ILE 403 HG12 -0.22 0.11 -0.19 -0.04 1.49 1.15 3m1cA1 ILE 403 HG13 -0.04 -0.10 -0.45 -0.04 1.21 0.58 3m1cA1 ILE 403 HG23 -0.02 0.03 -0.09 -0.04 0.93 0.81 3m1cA1 ILE 403 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.65 3m1cA1 ARG 404 H -0.22 0.22 0.05 -0.55 8.46 7.96 3m1cA1 ARG 404 HA -1.04 0.20 0.60 -0.75 4.34 3.34 3m1cA1 ARG 404 HB2 -1.35 0.16 0.07 -0.04 1.90 0.74 3m1cA1 ARG 404 HB3 -0.42 -0.20 0.12 -0.04 1.80 1.27 3m1cA1 ARG 404 HG2 -0.66 -0.05 -0.03 -0.04 1.67 0.89 3m1cA1 ARG 404 HG3 -1.55 0.10 -0.16 -0.04 1.67 0.02 3m1cA1 ARG 404 HD2 -0.24 -0.14 -0.02 -0.04 3.22 2.78 3m1cA1 ARG 404 HD3 -0.27 0.02 -0.01 -0.04 3.22 2.92 3m1cA1 LEU 405 H -0.33 0.79 0.40 -0.55 8.37 8.68 3m1cA1 LEU 405 HA -0.09 0.00 0.34 -0.75 4.35 3.85 3m1cA1 LEU 405 HB2 -0.14 0.05 0.07 -0.04 1.64 1.58 3m1cA1 LEU 405 HB3 -0.16 0.12 0.19 -0.04 1.64 1.75 3m1cA1 LEU 405 HG -0.08 -0.02 -0.20 -0.04 1.64 1.30 3m1cA1 LEU 405 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.78 3m1cA1 LEU 405 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.57 3m1cA1 SER 406 H -0.22 0.30 -0.17 -0.55 8.46 7.83 3m1cA1 SER 406 HA -0.08 0.07 0.42 -0.75 4.49 4.14 3m1cA1 SER 406 HB2 -0.09 -0.01 -0.06 -0.04 3.95 3.75 3m1cA1 SER 406 HB3 -0.12 -0.04 -0.39 -0.04 3.93 3.34 3m1cA1 ASP 407 H -0.09 0.21 -0.31 -0.55 8.40 7.66 3m1cA1 ASP 407 HA 0.20 0.05 0.54 -0.75 4.63 4.67 3m1cA1 ASP 407 HB2 0.03 0.12 0.15 -0.04 2.71 2.97 3m1cA1 ASP 407 HB3 0.20 -0.01 -0.00 -0.04 2.70 2.85 3m1cA1 LEU 408 H 0.04 0.52 -0.07 -0.55 8.37 8.32 3m1cA1 LEU 408 HA 0.14 0.02 0.39 -0.75 4.35 4.15 3m1cA1 LEU 408 HB2 0.09 0.02 -0.00 -0.04 1.64 1.70 3m1cA1 LEU 408 HB3 0.02 0.09 0.07 -0.04 1.64 1.78 3m1cA1 LEU 408 HG 0.04 0.01 -0.22 -0.04 1.64 1.43 3m1cA1 LEU 408 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 3m1cA1 LEU 408 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3m1cA1 LEU 409 H -0.01 0.50 -0.27 -0.55 8.37 8.04 3m1cA1 LEU 409 HA -0.02 0.05 0.31 -0.75 4.35 3.93 3m1cA1 LEU 409 HB2 -0.05 0.07 0.07 -0.04 1.64 1.69 3m1cA1 LEU 409 HB3 -0.07 -0.02 -0.06 -0.04 1.64 1.45 3m1cA1 LEU 409 HG -0.04 0.12 0.04 -0.04 1.64 1.72 3m1cA1 LEU 409 HD13 -0.06 -0.02 -0.07 -0.04 0.93 0.75 3m1cA1 LEU 409 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3m1cA1 GLY 410 H 0.03 0.45 -0.23 -0.55 8.43 8.14 3m1cA1 GLY 410 HA2 -0.04 0.02 0.50 -0.51 4.01 3.98 3m1cA1 GLY 410 HA3 0.16 0.08 0.30 -0.51 4.01 4.04 3m1cA1 PHE 411 H 0.08 0.81 -0.03 -0.55 8.34 8.64 3m1cA1 PHE 411 HA 0.05 -0.02 0.45 -0.75 4.62 4.34 3m1cA1 PHE 411 HB2 -1.04 -0.04 0.06 -0.04 3.15 2.09 3m1cA1 PHE 411 HB3 -0.67 0.12 0.12 -0.04 3.06 2.59 3m1cA1 PHE 411 HD2 -0.41 0.01 -0.10 -0.04 7.28 6.75 3m1cA1 PHE 411 HE2 -0.12 -0.02 -0.13 -0.04 7.38 7.06 3m1cA1 PHE 411 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.21 3m1cA1 LEU 412 H -0.02 0.61 -0.16 -0.55 8.37 8.25 3m1cA1 LEU 412 HA -0.24 -0.00 0.40 -0.75 4.35 3.76 3m1cA1 LEU 412 HB2 -0.03 0.06 0.10 -0.04 1.64 1.72 3m1cA1 LEU 412 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 3m1cA1 LEU 412 HG 0.02 0.24 0.09 -0.04 1.64 1.95 3m1cA1 LEU 412 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3m1cA1 LEU 412 HD23 -0.00 -0.03 -0.05 -0.04 0.89 0.77 3m1cA1 ALA 413 H -0.03 0.40 -0.27 -0.55 8.40 7.95 3m1cA1 ALA 413 HA 0.25 0.10 0.45 -0.75 4.34 4.40 3m1cA1 ALA 413 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 3m1cA1 HIS 414 H -0.00 0.82 0.08 -0.55 8.41 8.76 3m1cA1 HIS 414 HA 0.26 0.00 0.40 -0.75 4.63 4.53 3m1cA1 HIS 414 HB2 0.28 0.09 0.07 -0.04 3.26 3.66 3m1cA1 HIS 414 HB3 0.28 -0.06 0.05 -0.04 3.20 3.42 3m1cA1 HIS 414 HD2 0.25 -0.02 -0.07 -0.04 6.97 7.08 3m1cA1 HIS 414 HE1 0.07 -0.05 -0.05 -0.04 7.75 7.68 3m1cA1 SER 415 H -0.15 0.59 -0.23 -0.55 8.46 8.12 3m1cA1 SER 415 HA -0.23 -0.03 0.47 -0.75 4.49 3.94 3m1cA1 SER 415 HB2 -0.35 0.14 0.12 -0.04 3.95 3.82 3m1cA1 SER 415 HB3 -0.30 -0.05 -0.07 -0.04 3.93 3.46 3m1cA1 ARG 416 H -0.04 0.45 -0.21 -0.55 8.46 8.10 3m1cA1 ARG 416 HA -0.05 -0.01 0.33 -0.75 4.34 3.86 3m1cA1 ARG 416 HB2 -0.11 0.04 0.15 -0.04 1.90 1.94 3m1cA1 ARG 416 HB3 0.11 0.15 0.17 -0.04 1.80 2.20 3m1cA1 ARG 416 HG2 -0.54 -0.05 -0.15 -0.04 1.67 0.88 3m1cA1 ARG 416 HG3 -0.16 -0.07 0.03 -0.04 1.67 1.42 3m1cA1 ARG 416 HD2 -0.63 0.09 0.01 -0.04 3.22 2.64 3m1cA1 ARG 416 HD3 -0.81 -0.03 0.02 -0.04 3.22 2.36 3m1cA1 VAL 417 H 0.25 0.32 -0.31 -0.55 8.24 7.95 3m1cA1 VAL 417 HA 0.39 0.09 0.40 -0.75 4.13 4.26 3m1cA1 VAL 417 HB 0.36 -0.03 0.14 -0.04 2.12 2.55 3m1cA1 VAL 417 HG13 0.34 -0.02 -0.15 -0.04 0.97 1.10 3m1cA1 VAL 417 HG23 0.42 0.04 -0.06 -0.04 0.95 1.31 3m1cA1 LEU 418 H -0.02 0.80 0.06 -0.55 8.37 8.66 3m1cA1 LEU 418 HA -0.25 0.00 0.40 -0.75 4.35 3.75 3m1cA1 LEU 418 HB2 -0.23 0.14 0.17 -0.04 1.64 1.67 3m1cA1 LEU 418 HB3 -0.29 -0.05 -0.04 -0.04 1.64 1.21 3m1cA1 LEU 418 HG -0.59 -0.04 0.06 -0.04 1.64 1.03 3m1cA1 LEU 418 HD13 -0.34 0.00 -0.03 -0.04 0.93 0.52 3m1cA1 LEU 418 HD23 -0.74 -0.00 -0.09 -0.04 0.89 0.02 3m1cA1 ALA 419 H -0.22 0.68 -0.17 -0.55 8.40 8.15 3m1cA1 ALA 419 HA -0.70 -0.04 0.25 -0.75 4.34 3.09 3m1cA1 ALA 419 HB3 -0.37 0.03 0.00 -0.04 1.41 1.03 3m1cA1 GLY 420 H -0.03 0.36 -0.53 -0.55 8.43 7.69 3m1cA1 GLY 420 HA2 0.07 0.02 0.52 -0.51 4.01 4.11 3m1cA1 GLY 420 HA3 0.09 0.16 0.27 -0.51 4.01 4.02 3m1cA1 LEU 421 H -0.09 0.47 0.02 -0.55 8.37 8.23 3m1cA1 LEU 421 HA -0.15 0.08 0.40 -0.75 4.35 3.93 3m1cA1 LEU 421 HB2 -0.49 0.02 0.09 -0.04 1.64 1.21 3m1cA1 LEU 421 HB3 -1.25 -0.00 0.03 -0.04 1.64 0.38 3m1cA1 LEU 421 HG -0.19 0.18 0.02 -0.04 1.64 1.61 3m1cA1 LEU 421 HD13 -0.97 -0.02 -0.07 -0.04 0.93 -0.17 3m1cA1 LEU 421 HD23 -0.49 0.00 -0.04 -0.04 0.89 0.32 3m1cA1 ALA 422 H -0.05 0.62 -0.29 -0.55 8.40 8.13 3m1cA1 ALA 422 HA 0.17 0.07 0.43 -0.75 4.34 4.25 3m1cA1 ALA 422 HB3 0.12 0.01 -0.06 -0.04 1.41 1.44 3m1cA1 ALA 423 H 0.18 0.45 -0.25 -0.55 8.40 8.23 3m1cA1 ALA 423 HA 0.17 -0.02 0.32 -0.75 4.34 4.06 3m1cA1 ALA 423 HB3 0.16 0.02 0.03 -0.04 1.41 1.58 3m1cA1 ARG 424 H 0.08 0.56 -0.26 -0.55 8.46 8.29 3m1cA1 ARG 424 HA 0.04 0.11 0.35 -0.75 4.34 4.09 3m1cA1 ARG 424 HB2 0.05 0.05 0.08 -0.04 1.90 2.04 3m1cA1 ARG 424 HB3 0.04 0.11 -0.05 -0.04 1.80 1.85 3m1cA1 ARG 424 HG2 0.06 -0.13 -0.20 -0.04 1.67 1.36 3m1cA1 ARG 424 HG3 0.08 0.05 -0.04 -0.04 1.67 1.72 3m1cA1 ARG 424 HD2 0.12 -0.15 0.03 -0.04 3.22 3.17 3m1cA1 ARG 424 HD3 0.09 0.05 -0.07 -0.04 3.22 3.24 3m1cA1 GLY 425 H 0.12 0.39 -0.13 -0.55 8.43 8.26 3m1cA1 GLY 425 HA2 0.08 0.18 0.48 -0.51 4.01 4.24 3m1cA1 GLY 425 HA3 0.20 0.07 0.30 -0.51 4.01 4.06 3m1cA1 ALA 426 H 0.13 0.23 -0.26 -0.55 8.40 7.96 3m1cA1 ALA 426 HA 0.08 0.26 1.06 -0.75 4.34 4.98 3m1cA1 ALA 426 HB3 0.31 0.01 -0.01 -0.04 1.41 1.68 3m1cA1 ALA 427 H -0.01 0.24 -0.05 -0.55 8.40 8.04 3m1cA1 ALA 427 HA -0.34 0.11 0.86 -0.75 4.34 4.21 3m1cA1 ALA 427 HB3 -0.64 0.02 0.04 -0.04 1.41 0.80 3m1cA1 GLY 428 H -0.03 0.13 -0.41 -0.55 8.43 7.57 3m1cA1 GLY 428 HA2 -0.02 0.33 0.08 -0.51 4.01 3.89 3m1cA1 GLY 428 HA3 -0.05 -0.07 0.29 -0.51 4.01 3.67 3m1cA1 CYS 429 H -0.02 0.30 -0.15 -0.55 8.50 8.08 3m1cA1 CYS 429 HA -0.00 0.09 0.33 -0.75 4.58 4.24 3m1cA1 CYS 429 HB2 0.01 0.19 -0.15 -0.04 2.97 2.98 3m1cA1 CYS 429 HB3 0.03 -0.09 -0.02 -0.04 2.97 2.85 3m1cA1 ALA 430 H 0.04 0.08 0.14 -0.55 8.40 8.11 3m1cA1 ALA 430 HA 0.05 0.24 0.88 -0.75 4.34 4.76 3m1cA1 ALA 430 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3m1cA1 ALA 431 H 0.09 0.25 0.18 -0.55 8.40 8.38 3m1cA1 ALA 431 HA 0.12 0.07 0.29 -0.75 4.34 4.07 3m1cA1 ALA 431 HB3 0.27 0.04 0.11 -0.04 1.41 1.78 3m1cA1 ASP 432 H 0.11 -0.03 -0.33 -0.55 8.40 7.60 3m1cA1 ASP 432 HA 0.10 0.19 0.40 -0.75 4.63 4.57 3m1cA1 ASP 432 HB2 0.06 0.06 0.12 -0.04 2.71 2.91 3m1cA1 ASP 432 HB3 0.08 0.05 0.15 -0.04 2.70 2.94 3m1cA1 SER 433 H 0.09 0.39 -0.48 -0.55 8.46 7.92 3m1cA1 SER 433 HA 0.10 0.27 1.00 -0.75 4.49 5.11 3m1cA1 SER 433 HB2 0.09 -0.05 0.16 -0.04 3.95 4.11 3m1cA1 SER 433 HB3 0.07 -0.02 0.00 -0.04 3.93 3.94 3m1cA1 VAL 434 H 0.11 0.34 0.06 -0.55 8.24 8.20 3m1cA1 VAL 434 HA 0.06 0.09 0.61 -0.75 4.13 4.14 3m1cA1 VAL 434 HB 0.10 0.08 0.15 -0.04 2.12 2.41 3m1cA1 VAL 434 HG13 0.07 -0.02 -0.19 -0.04 0.97 0.78 3m1cA1 VAL 434 HG23 0.09 -0.04 -0.03 -0.04 0.95 0.93 3m1cA1 PHE 435 H -0.19 0.58 0.50 -0.55 8.34 8.68 3m1cA1 PHE 435 HA 0.06 0.18 0.70 -0.75 4.62 4.81 3m1cA1 PHE 435 HB2 0.05 -0.06 0.10 -0.04 3.15 3.20 3m1cA1 PHE 435 HB3 0.05 0.13 -0.11 -0.04 3.06 3.08 3m1cA1 PHE 435 HD2 0.06 0.07 -0.21 -0.04 7.28 7.15 3m1cA1 PHE 435 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 3m1cA1 PHE 435 HZ 0.00 0.00 -0.16 -0.04 7.32 7.12 3m1cA1 LEU 436 H 0.26 0.26 0.12 -0.55 8.37 8.46 3m1cA1 LEU 436 HA 0.18 0.17 0.90 -0.75 4.35 4.84 3m1cA1 LEU 436 HB2 0.01 0.06 -0.07 -0.04 1.64 1.60 3m1cA1 LEU 436 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 3m1cA1 LEU 436 HG 0.03 -0.08 -0.40 -0.04 1.64 1.15 3m1cA1 LEU 436 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.74 3m1cA1 LEU 436 HD23 -0.09 0.02 -0.21 -0.04 0.89 0.57 3m1cA1 ASN 437 H 0.25 0.78 0.29 -0.55 8.53 9.30 3m1cA1 ASN 437 HA 0.11 0.21 1.05 -0.75 4.76 5.38 3m1cA1 ASN 437 HB2 0.15 -0.04 0.21 -0.04 2.88 3.16 3m1cA1 ASN 437 HB3 0.09 0.01 0.02 -0.04 2.79 2.87 3m1cA1 ASN 437 HD21 -0.05 0.01 -0.05 -0.04 7.03 6.91 3m1cA1 ASN 437 HD22 0.06 -0.02 -0.02 -0.04 7.74 7.71 3m1cA1 VAL 438 H 0.07 0.26 0.09 -0.55 8.24 8.10 3m1cA1 VAL 438 HA 0.13 0.12 1.04 -0.75 4.13 4.67 3m1cA1 VAL 438 HB 0.05 0.06 0.16 -0.04 2.12 2.35 3m1cA1 VAL 438 HG13 0.22 -0.03 -0.03 -0.04 0.97 1.08 3m1cA1 VAL 438 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 3m1cA1 SER 439 H 0.15 0.66 0.29 -0.55 8.46 9.01 3m1cA1 SER 439 HA 0.09 0.12 0.76 -0.75 4.49 4.71 3m1cA1 SER 439 HB2 0.07 0.01 0.18 -0.04 3.95 4.17 3m1cA1 SER 439 HB3 0.07 0.06 -0.17 -0.04 3.93 3.85 3m1cA1 VAL 440 H 0.16 0.09 0.10 -0.55 8.24 8.04 3m1cA1 VAL 440 HA 0.18 0.29 0.93 -0.75 4.13 4.78 3m1cA1 VAL 440 HB 0.17 0.03 0.12 -0.04 2.12 2.40 3m1cA1 VAL 440 HG13 0.22 0.01 0.02 -0.04 0.97 1.18 3m1cA1 VAL 440 HG23 0.15 -0.01 -0.03 -0.04 0.95 1.01 3m1cA1 LEU 441 H 0.11 0.01 -0.04 -0.55 8.37 7.91 3m1cA1 LEU 441 HA 0.08 0.07 0.63 -0.75 4.35 4.37 3m1cA1 LEU 441 HB2 0.07 -0.01 -0.06 -0.04 1.64 1.60 3m1cA1 LEU 441 HB3 0.06 0.11 0.00 -0.04 1.64 1.77 3m1cA1 LEU 441 HG 0.10 -0.09 -0.02 -0.04 1.64 1.59 3m1cA1 LEU 441 HD13 0.06 0.01 -0.06 -0.04 0.93 0.90 3m1cA1 LEU 441 HD23 0.11 0.00 -0.18 -0.04 0.89 0.78 3m1cA1 ASP 442 H 0.05 0.75 0.06 -0.55 8.40 8.71 3m1cA1 ASP 442 HA 0.06 0.10 0.45 -0.75 4.63 4.48 3m1cA1 ASP 442 HB2 0.04 0.28 -0.35 -0.04 2.71 2.64 3m1cA1 ASP 442 HB3 0.04 -0.13 0.02 -0.04 2.70 2.58 3m1cA1 PRO 443 HA 0.04 0.13 0.29 -0.51 4.44 4.39 3m1cA1 PRO 443 HB2 0.03 -0.01 0.04 -0.04 2.28 2.30 3m1cA1 PRO 443 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 3m1cA1 PRO 443 HG2 0.04 0.05 0.11 -0.04 2.03 2.19 3m1cA1 PRO 443 HG3 0.05 0.14 0.13 -0.04 2.03 2.30 3m1cA1 PRO 443 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 3m1cA1 PRO 443 HD3 0.05 0.22 0.29 -0.04 3.65 4.18 3m1cA1 ALA 444 H 0.03 0.15 -0.10 -0.55 8.40 7.93 3m1cA1 ALA 444 HA 0.02 0.10 0.51 -0.75 4.34 4.21 3m1cA1 ALA 444 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 3m1cA1 ALA 445 H 0.03 0.12 -0.19 -0.55 8.40 7.81 3m1cA1 ALA 445 HA 0.02 0.04 0.50 -0.75 4.34 4.14 3m1cA1 ALA 445 HB3 0.03 0.08 0.19 -0.04 1.41 1.67 3m1cA1 ARG 446 H 0.03 0.41 -0.39 -0.55 8.46 7.96 3m1cA1 ARG 446 HA 0.02 0.00 0.39 -0.75 4.34 4.00 3m1cA1 ARG 446 HB2 0.04 0.04 -0.02 -0.04 1.90 1.92 3m1cA1 ARG 446 HB3 0.03 0.16 0.13 -0.04 1.80 2.09 3m1cA1 ARG 446 HG2 0.02 0.02 -0.12 -0.04 1.67 1.55 3m1cA1 ARG 446 HG3 0.02 -0.08 -0.00 -0.04 1.67 1.57 3m1cA1 ARG 446 HD2 0.04 -0.08 -0.01 -0.04 3.22 3.13 3m1cA1 ARG 446 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 3m1cA1 LEU 447 H 0.02 0.45 -0.06 -0.55 8.37 8.23 3m1cA1 LEU 447 HA 0.01 0.04 0.38 -0.75 4.35 4.03 3m1cA1 LEU 447 HB2 0.01 0.09 0.18 -0.04 1.64 1.89 3m1cA1 LEU 447 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 3m1cA1 LEU 447 HG 0.02 0.21 0.14 -0.04 1.64 1.97 3m1cA1 LEU 447 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 3m1cA1 LEU 447 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 3m1cA1 ARG 448 H 0.01 0.41 -0.26 -0.55 8.46 8.07 3m1cA1 ARG 448 HA 0.01 -0.01 0.52 -0.75 4.34 4.11 3m1cA1 ARG 448 HB2 0.01 0.15 0.23 -0.04 1.90 2.25 3m1cA1 ARG 448 HB3 0.01 0.03 0.07 -0.04 1.80 1.87 3m1cA1 ARG 448 HG2 0.01 -0.07 0.06 -0.04 1.67 1.63 3m1cA1 ARG 448 HG3 0.01 0.17 0.08 -0.04 1.67 1.89 3m1cA1 ARG 448 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3m1cA1 ARG 448 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 3m1cA1 LEU 449 H 0.01 0.72 0.04 -0.55 8.37 8.60 3m1cA1 LEU 449 HA 0.01 -0.03 0.43 -0.75 4.35 4.01 3m1cA1 LEU 449 HB2 0.01 0.12 0.19 -0.04 1.64 1.91 3m1cA1 LEU 449 HB3 0.01 0.10 0.16 -0.04 1.64 1.87 3m1cA1 LEU 449 HG -0.00 -0.06 -0.09 -0.04 1.64 1.45 3m1cA1 LEU 449 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 3m1cA1 LEU 449 HD23 0.01 0.00 -0.07 -0.04 0.89 0.80 3m1cA1 GLU 450 H 0.00 0.85 -0.07 -0.55 8.60 8.83 3m1cA1 GLU 450 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 3m1cA1 GLU 450 HB2 -0.00 0.09 0.12 -0.04 2.09 2.25 3m1cA1 GLU 450 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 3m1cA1 GLU 450 HG2 -0.02 0.00 0.02 -0.04 2.34 2.31 3m1cA1 GLU 450 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 3m1cA1 ALA 451 H 0.00 0.45 -0.33 -0.55 8.40 7.98 3m1cA1 ALA 451 HA 0.01 0.01 0.52 -0.75 4.34 4.13 3m1cA1 ALA 451 HB3 0.00 0.03 0.16 -0.04 1.41 1.57 3m1cA1 ARG 452 H 0.01 0.65 0.06 -0.55 8.46 8.64 3m1cA1 ARG 452 HA 0.06 -0.01 0.51 -0.75 4.34 4.15 3m1cA1 ARG 452 HB2 0.02 0.05 0.12 -0.04 1.90 2.05 3m1cA1 ARG 452 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 3m1cA1 ARG 452 HG2 0.03 -0.07 -0.10 -0.04 1.67 1.48 3m1cA1 ARG 452 HG3 0.05 -0.08 -0.20 -0.04 1.67 1.40 3m1cA1 ARG 452 HD2 0.05 -0.02 0.10 -0.04 3.22 3.30 3m1cA1 ARG 452 HD3 0.04 0.12 0.08 -0.04 3.22 3.42 3m1cA1 LEU 453 H 0.01 0.80 -0.01 -0.55 8.37 8.62 3m1cA1 LEU 453 HA -0.01 -0.05 0.39 -0.75 4.35 3.93 3m1cA1 LEU 453 HB2 -0.02 0.14 0.10 -0.04 1.64 1.82 3m1cA1 LEU 453 HB3 -0.03 -0.01 -0.05 -0.04 1.64 1.50 3m1cA1 LEU 453 HG -0.01 0.08 0.02 -0.04 1.64 1.69 3m1cA1 LEU 453 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3m1cA1 LEU 453 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.74 3m1cA1 GLY 454 H 0.00 0.51 -0.36 -0.55 8.43 8.03 3m1cA1 GLY 454 HA2 -0.02 -0.02 0.41 -0.51 4.01 3.88 3m1cA1 GLY 454 HA3 0.01 0.10 0.32 -0.51 4.01 3.93 3m1cA1 HIS 455 H 0.11 0.44 -0.21 -0.55 8.41 8.21 3m1cA1 HIS 455 HA -0.01 0.00 0.43 -0.75 4.63 4.30 3m1cA1 HIS 455 HB2 -0.01 0.04 0.15 -0.04 3.26 3.40 3m1cA1 HIS 455 HB3 -0.01 0.13 0.21 -0.04 3.20 3.50 3m1cA1 HIS 455 HD2 -0.01 0.01 0.07 -0.04 6.97 7.00 3m1cA1 HIS 455 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.67 3m1cA1 LEU 456 H -0.00 0.66 -0.01 -0.55 8.37 8.48 3m1cA1 LEU 456 HA -0.17 -0.08 0.55 -0.75 4.35 3.90 3m1cA1 LEU 456 HB2 -0.04 0.12 -0.01 -0.04 1.64 1.68 3m1cA1 LEU 456 HB3 -0.05 -0.14 -0.00 -0.04 1.64 1.41 3m1cA1 LEU 456 HG 0.01 0.33 -0.07 -0.04 1.64 1.87 3m1cA1 LEU 456 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.64 3m1cA1 LEU 456 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 3m1cA1 VAL 457 H -0.05 0.66 -0.23 -0.55 8.24 8.07 3m1cA1 VAL 457 HA -0.05 -0.03 0.45 -0.75 4.13 3.74 3m1cA1 VAL 457 HB -0.03 0.25 0.16 -0.04 2.12 2.45 3m1cA1 VAL 457 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.83 3m1cA1 VAL 457 HG23 -0.05 0.08 -0.03 -0.04 0.95 0.90 3m1cA1 ALA 458 H -0.08 0.34 -0.32 -0.55 8.40 7.80 3m1cA1 ALA 458 HA -0.04 0.05 0.45 -0.75 4.34 4.05 3m1cA1 ALA 458 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 3m1cA1 ALA 459 H -0.25 0.63 0.10 -0.55 8.40 8.33 3m1cA1 ALA 459 HA -0.12 -0.01 0.38 -0.75 4.34 3.84 3m1cA1 ALA 459 HB3 -0.21 -0.01 0.15 -0.04 1.41 1.30 3m1cA1 ILE 460 H -0.08 0.73 -0.02 -0.55 8.25 8.32 3m1cA1 ILE 460 HA -0.04 -0.18 0.33 -0.75 4.18 3.53 3m1cA1 ILE 460 HB -0.05 0.17 0.07 -0.04 1.89 2.04 3m1cA1 ILE 460 HG12 -0.05 -0.16 0.02 -0.04 1.49 1.26 3m1cA1 ILE 460 HG13 -0.06 0.19 0.10 -0.04 1.21 1.40 3m1cA1 ILE 460 HG23 0.00 0.01 -0.28 -0.04 0.93 0.62 3m1cA1 ILE 460 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 3m1cA1 LEU 461 H -0.04 0.42 -0.40 -0.55 8.37 7.80 3m1cA1 LEU 461 HA -0.01 -0.01 0.27 -0.75 4.35 3.86 3m1cA1 LEU 461 HB2 -0.04 0.14 0.11 -0.04 1.64 1.81 3m1cA1 LEU 461 HB3 -0.06 -0.05 0.08 -0.04 1.64 1.57 3m1cA1 LEU 461 HG -0.06 0.15 0.04 -0.04 1.64 1.73 3m1cA1 LEU 461 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.64 3m1cA1 LEU 461 HD23 -0.25 -0.04 -0.04 -0.04 0.89 0.52 3m1cA1 GLU 462 H -0.02 0.49 -0.33 -0.55 8.60 8.20 3m1cA1 GLU 462 HA 0.01 0.12 0.84 -0.75 4.29 4.50 3m1cA1 GLU 462 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 3m1cA1 GLU 462 HB3 -0.03 0.06 0.20 -0.04 1.99 2.18 3m1cA1 GLU 462 HG2 -0.01 0.07 -0.51 -0.04 2.34 1.85 3m1cA1 GLU 462 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.20 3m1cA1 ARG 463 H -0.03 0.46 0.18 -0.55 8.46 8.52 3m1cA1 ARG 463 HA -0.02 0.02 0.36 -0.75 4.34 3.94 3m1cA1 ARG 463 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.80 3m1cA1 ARG 463 HB3 -0.04 -0.07 -0.02 -0.04 1.80 1.62 3m1cA1 ARG 463 HG2 -0.03 0.01 0.02 -0.04 1.67 1.63 3m1cA1 ARG 463 HG3 -0.04 0.04 0.08 -0.04 1.67 1.71 3m1cA1 ARG 463 HD2 -0.05 -0.06 -0.01 -0.04 3.22 3.05 3m1cA1 ARG 463 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3m1cA1 GLU 464 H -0.03 0.25 0.01 -0.55 8.60 8.29 3m1cA1 GLU 464 HA -0.08 0.04 0.45 -0.75 4.29 3.95 3m1cA1 GLU 464 HB2 -0.06 0.13 0.09 -0.04 2.09 2.21 3m1cA1 GLU 464 HB3 -0.13 -0.19 0.02 -0.04 1.99 1.65 3m1cA1 GLU 464 HG2 -0.10 -0.03 -0.07 -0.04 2.34 2.10 3m1cA1 GLU 464 HG3 -0.14 0.00 -0.02 -0.04 2.34 2.14 3m1cA1 GLN 465 H -0.12 -0.07 0.21 -0.55 8.47 7.94 3m1cA1 GLN 465 HA -0.15 0.34 0.85 -0.75 4.36 4.65 3m1cA1 GLN 465 HB2 -0.08 -0.09 0.06 -0.04 2.15 1.99 3m1cA1 GLN 465 HB3 -0.08 -0.00 0.07 -0.04 2.02 1.97 3m1cA1 GLN 465 HG2 -0.05 0.15 -0.27 -0.04 2.40 2.19 3m1cA1 GLN 465 HG3 -0.04 -0.05 -0.00 -0.04 2.39 2.25 3m1cA1 GLN 465 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 3m1cA1 GLN 465 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3m1cA1 SER 466 H -0.17 -0.09 0.11 -0.55 8.46 7.77 3m1cA1 SER 466 HA -0.12 0.11 0.32 -0.75 4.49 4.06 3m1cA1 SER 466 HB2 -0.12 0.09 0.15 -0.04 3.95 4.03 3m1cA1 SER 466 HB3 -0.12 -0.11 0.08 -0.04 3.93 3.74 3m1cA1 LEU 467 H -0.07 0.17 0.19 -0.55 8.37 8.11 3m1cA1 LEU 467 HA -0.08 0.21 0.61 -0.75 4.35 4.34 3m1cA1 LEU 467 HB2 -0.01 0.10 0.10 -0.04 1.64 1.79 3m1cA1 LEU 467 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.63 3m1cA1 LEU 467 HG 0.02 -0.00 -0.40 -0.04 1.64 1.21 3m1cA1 LEU 467 HD13 0.07 0.02 0.01 -0.04 0.93 0.99 3m1cA1 LEU 467 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 3m1cA1 VAL 468 H -0.02 0.05 -0.04 -0.55 8.24 7.68 3m1cA1 VAL 468 HA -0.00 0.15 0.40 -0.75 4.13 3.93 3m1cA1 VAL 468 HB 0.15 -0.03 -0.01 -0.04 2.12 2.19 3m1cA1 VAL 468 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.93 3m1cA1 VAL 468 HG23 0.02 -0.00 0.05 -0.04 0.95 0.98 3m1cA1 ALA 469 H -0.07 0.01 -0.54 -0.55 8.40 7.25 3m1cA1 ALA 469 HA -0.01 0.12 0.37 -0.75 4.34 4.07 3m1cA1 ALA 469 HB3 -0.11 0.05 -0.04 -0.04 1.41 1.27 3m1cA1 HIS 470 H -0.12 0.47 -0.14 -0.55 8.41 8.08 3m1cA1 HIS 470 HA -0.31 0.08 0.44 -0.75 4.63 4.08 3m1cA1 HIS 470 HB2 -0.14 0.03 0.07 -0.04 3.26 3.18 3m1cA1 HIS 470 HB3 -0.36 0.00 -0.05 -0.04 3.20 2.75 3m1cA1 HIS 470 HD2 -0.10 -0.11 -0.27 -0.04 6.97 6.44 3m1cA1 HIS 470 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 3m1cA1 ALA 471 H -0.12 0.34 -0.50 -0.55 8.40 7.57 3m1cA1 ALA 471 HA -0.28 0.11 0.60 -0.75 4.34 4.01 3m1cA1 ALA 471 HB3 0.05 0.03 0.02 -0.04 1.41 1.47 3m1cA1 LEU 472 H -0.12 0.26 -0.36 -0.55 8.37 7.61 3m1cA1 LEU 472 HA -0.13 0.07 0.57 -0.75 4.35 4.10 3m1cA1 LEU 472 HB2 -0.05 0.07 0.10 -0.04 1.64 1.71 3m1cA1 LEU 472 HB3 -0.06 0.13 0.13 -0.04 1.64 1.80 3m1cA1 LEU 472 HG -0.07 -0.02 -0.19 -0.04 1.64 1.31 3m1cA1 LEU 472 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.77 3m1cA1 LEU 472 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3m1cA1 GLY 473 H -0.19 0.39 -0.23 -0.55 8.43 7.85 3m1cA1 GLY 473 HA2 -0.08 0.03 0.41 -0.51 4.01 3.86 3m1cA1 GLY 473 HA3 -0.14 0.11 0.25 -0.51 4.01 3.72 3m1cA1 TYR 474 H -0.34 0.36 -0.31 -0.55 8.29 7.44 3m1cA1 TYR 474 HA 0.02 0.08 0.48 -0.75 4.56 4.38 3m1cA1 TYR 474 HB2 0.02 0.06 0.05 -0.04 3.06 3.14 3m1cA1 TYR 474 HB3 0.06 0.04 -0.18 -0.04 2.98 2.86 3m1cA1 TYR 474 HD2 0.03 -0.03 -0.02 -0.04 7.15 7.09 3m1cA1 TYR 474 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 3m1cA1 GLN 475 H -0.15 0.47 -0.24 -0.55 8.47 8.01 3m1cA1 GLN 475 HA -0.61 0.03 0.26 -0.75 4.36 3.28 3m1cA1 GLN 475 HB2 -1.17 0.04 0.10 -0.04 2.15 1.07 3m1cA1 GLN 475 HB3 -0.37 0.06 0.11 -0.04 2.02 1.79 3m1cA1 GLN 475 HG2 -0.32 -0.01 -0.13 -0.04 2.40 1.91 3m1cA1 GLN 475 HG3 -0.99 -0.02 0.03 -0.04 2.39 1.37 3m1cA1 GLN 475 HE21 -0.14 -0.05 -0.14 -0.04 6.97 6.60 3m1cA1 GLN 475 HE22 -0.15 0.06 -0.17 -0.04 7.69 7.39 3m1cA1 LEU 476 H -0.09 0.30 -0.68 -0.55 8.37 7.35 3m1cA1 LEU 476 HA -0.07 0.04 0.51 -0.75 4.35 4.07 3m1cA1 LEU 476 HB2 -0.06 0.11 0.11 -0.04 1.64 1.75 3m1cA1 LEU 476 HB3 -0.06 -0.04 -0.10 -0.04 1.64 1.40 3m1cA1 LEU 476 HG -0.08 0.15 -0.04 -0.04 1.64 1.62 3m1cA1 LEU 476 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.71 3m1cA1 LEU 476 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.71 3m1cA1 ALA 477 H -0.01 0.46 -0.17 -0.55 8.40 8.12 3m1cA1 ALA 477 HA -0.20 -0.06 0.45 -0.75 4.34 3.78 3m1cA1 ALA 477 HB3 -0.07 0.04 -0.03 -0.04 1.41 1.31 3m1cA1 PHE 478 H 0.15 0.54 -0.22 -0.55 8.34 8.27 3m1cA1 PHE 478 HA 0.16 0.04 0.32 -0.75 4.62 4.39 3m1cA1 PHE 478 HB2 0.17 0.02 0.01 -0.04 3.15 3.31 3m1cA1 PHE 478 HB3 -0.02 0.09 0.07 -0.04 3.06 3.17 3m1cA1 PHE 478 HD2 0.14 -0.00 -0.12 -0.04 7.28 7.26 3m1cA1 PHE 478 HE2 0.12 0.11 -0.03 -0.04 7.38 7.53 3m1cA1 PHE 478 HZ 0.17 0.01 -0.23 -0.04 7.32 7.23 3m1cA1 VAL 479 H 0.05 0.38 -0.25 -0.55 8.24 7.87 3m1cA1 VAL 479 HA -0.08 0.09 0.41 -0.75 4.13 3.80 3m1cA1 VAL 479 HB -0.04 0.06 0.12 -0.04 2.12 2.22 3m1cA1 VAL 479 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 3m1cA1 VAL 479 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 3m1cA1 LEU 480 H -0.13 0.40 -0.25 -0.55 8.37 7.84 3m1cA1 LEU 480 HA -0.09 0.04 0.53 -0.75 4.35 4.08 3m1cA1 LEU 480 HB2 -0.20 0.02 0.17 -0.04 1.64 1.60 3m1cA1 LEU 480 HB3 -0.11 -0.11 0.05 -0.04 1.64 1.42 3m1cA1 LEU 480 HG -0.08 0.25 0.03 -0.04 1.64 1.80 3m1cA1 LEU 480 HD13 -0.07 -0.06 -0.11 -0.04 0.93 0.65 3m1cA1 LEU 480 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 3m1cA1 ASP 481 H -0.32 0.55 -0.16 -0.55 8.40 7.92 3m1cA1 ASP 481 HA -0.14 0.01 0.27 -0.75 4.63 4.01 3m1cA1 ASP 481 HB2 -0.14 0.14 -0.17 -0.04 2.71 2.50 3m1cA1 ASP 481 HB3 -0.05 0.08 -0.02 -0.04 2.70 2.67 3m1cA1 SER 482 H -0.37 0.06 -0.18 -0.55 8.46 7.43 3m1cA1 SER 482 HA 0.00 0.34 0.94 -0.75 4.49 5.02 3m1cA1 SER 482 HB2 -0.03 0.06 0.08 -0.04 3.95 4.02 3m1cA1 SER 482 HB3 -0.08 0.17 -0.11 -0.04 3.93 3.86 3m1cA1 PRO 483 HA 0.17 0.12 0.38 -0.51 4.44 4.61 3m1cA1 PRO 483 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 3m1cA1 PRO 483 HB3 0.05 0.07 0.05 -0.04 2.02 2.14 3m1cA1 PRO 483 HG2 0.03 0.05 0.09 -0.04 2.03 2.17 3m1cA1 PRO 483 HG3 0.06 0.14 0.05 -0.04 2.03 2.25 3m1cA1 PRO 483 HD2 0.02 0.06 0.24 -0.04 3.68 3.96 3m1cA1 PRO 483 HD3 0.06 0.34 0.21 -0.04 3.65 4.22 3m1cA1 ALA 484 H 0.01 0.16 -0.10 -0.55 8.40 7.93 3m1cA1 ALA 484 HA 0.02 0.08 0.42 -0.75 4.34 4.10 3m1cA1 ALA 484 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 3m1cA1 ALA 485 H -0.06 0.09 -0.25 -0.55 8.40 7.63 3m1cA1 ALA 485 HA -0.05 0.04 0.34 -0.75 4.34 3.91 3m1cA1 ALA 485 HB3 -0.21 0.04 0.12 -0.04 1.41 1.32 3m1cA1 TYR 486 H -0.08 0.63 -0.05 -0.55 8.29 8.24 3m1cA1 TYR 486 HA 0.03 -0.02 0.32 -0.75 4.56 4.14 3m1cA1 TYR 486 HB2 0.01 0.04 0.02 -0.04 3.06 3.09 3m1cA1 TYR 486 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 3m1cA1 TYR 486 HD2 0.02 -0.05 -0.22 -0.04 7.15 6.86 3m1cA1 TYR 486 HE2 0.06 0.02 -0.23 -0.04 6.85 6.66 3m1cA1 GLY 487 H 0.07 0.30 -0.83 -0.55 8.43 7.43 3m1cA1 GLY 487 HA2 0.06 -0.01 0.47 -0.51 4.01 4.01 3m1cA1 GLY 487 HA3 0.04 0.03 0.34 -0.51 4.01 3.92 3m1cA1 ALA 488 H 0.02 0.44 0.12 -0.55 8.40 8.43 3m1cA1 ALA 488 HA 0.01 -0.01 0.44 -0.75 4.34 4.02 3m1cA1 ALA 488 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 3m1cA1 VAL 489 H 0.06 0.37 -0.30 -0.55 8.24 7.82 3m1cA1 VAL 489 HA 0.06 0.08 0.31 -0.75 4.13 3.82 3m1cA1 VAL 489 HB 0.33 -0.09 0.00 -0.04 2.12 2.33 3m1cA1 VAL 489 HG13 0.05 0.05 -0.14 -0.04 0.97 0.89 3m1cA1 VAL 489 HG23 0.14 0.11 -0.03 -0.04 0.95 1.12 3m1cA1 ALA 490 H 0.05 0.40 -0.39 -0.55 8.40 7.92 3m1cA1 ALA 490 HA -0.01 -0.00 0.28 -0.75 4.34 3.85 3m1cA1 ALA 490 HB3 0.03 0.08 0.11 -0.04 1.41 1.59 3m1cA1 PRO 491 HA 0.00 0.03 0.61 -0.51 4.44 4.57 3m1cA1 PRO 491 HB2 0.00 0.06 0.05 -0.04 2.28 2.35 3m1cA1 PRO 491 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 3m1cA1 PRO 491 HG2 0.01 0.07 0.09 -0.04 2.03 2.15 3m1cA1 PRO 491 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 3m1cA1 PRO 491 HD2 0.02 0.32 0.00 -0.04 3.68 3.98 3m1cA1 PRO 491 HD3 0.02 0.12 0.13 -0.04 3.65 3.87 3m1cA1 SER 492 H 0.01 0.26 -0.28 -0.55 8.46 7.90 3m1cA1 SER 492 HA -0.00 0.00 0.38 -0.75 4.49 4.12 3m1cA1 SER 492 HB2 -0.12 0.04 0.11 -0.04 3.95 3.95 3m1cA1 SER 492 HB3 0.14 0.15 0.12 -0.04 3.93 4.30 3m1cA1 ALA 493 H -0.04 0.63 -0.10 -0.55 8.40 8.34 3m1cA1 ALA 493 HA -0.30 -0.04 0.38 -0.75 4.34 3.62 3m1cA1 ALA 493 HB3 -0.47 0.03 0.11 -0.04 1.41 1.04 3m1cA1 ALA 494 H -0.05 0.57 -0.06 -0.55 8.40 8.31 3m1cA1 ALA 494 HA -0.05 0.04 0.51 -0.75 4.34 4.08 3m1cA1 ALA 494 HB3 -0.02 0.02 0.15 -0.04 1.41 1.52 3m1cA1 ARG 495 H 0.01 0.57 -0.16 -0.55 8.46 8.33 3m1cA1 ARG 495 HA 0.03 -0.03 0.35 -0.75 4.34 3.94 3m1cA1 ARG 495 HB2 0.03 0.05 0.12 -0.04 1.90 2.05 3m1cA1 ARG 495 HB3 0.05 0.15 0.13 -0.04 1.80 2.09 3m1cA1 ARG 495 HG2 0.05 -0.04 -0.08 -0.04 1.67 1.57 3m1cA1 ARG 495 HG3 0.04 -0.06 0.04 -0.04 1.67 1.65 3m1cA1 ARG 495 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 3m1cA1 ARG 495 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.20 3m1cA1 LEU 496 H 0.06 0.52 -0.15 -0.55 8.37 8.25 3m1cA1 LEU 496 HA 0.09 -0.01 0.56 -0.75 4.35 4.23 3m1cA1 LEU 496 HB2 0.20 0.00 0.07 -0.04 1.64 1.87 3m1cA1 LEU 496 HB3 0.08 0.17 0.15 -0.04 1.64 1.99 3m1cA1 LEU 496 HG 0.08 -0.02 -0.45 -0.04 1.64 1.21 3m1cA1 LEU 496 HD13 0.12 -0.03 -0.02 -0.04 0.93 0.97 3m1cA1 LEU 496 HD23 0.21 0.00 -0.14 -0.04 0.89 0.92 3m1cA1 ILE 497 H -0.01 0.65 -0.01 -0.55 8.25 8.33 3m1cA1 ILE 497 HA 0.01 -0.02 0.47 -0.75 4.18 3.89 3m1cA1 ILE 497 HB -0.04 0.16 0.21 -0.04 1.89 2.18 3m1cA1 ILE 497 HG12 -0.05 -0.07 0.05 -0.04 1.49 1.38 3m1cA1 ILE 497 HG13 -0.08 0.18 0.09 -0.04 1.21 1.36 3m1cA1 ILE 497 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.78 3m1cA1 ILE 497 HD13 -0.10 -0.00 -0.07 -0.04 0.88 0.67 3m1cA1 ASP 498 H 0.02 0.57 -0.21 -0.55 8.40 8.24 3m1cA1 ASP 498 HA 0.07 0.00 0.40 -0.75 4.63 4.36 3m1cA1 ASP 498 HB2 0.03 0.16 0.16 -0.04 2.71 3.03 3m1cA1 ASP 498 HB3 0.05 -0.06 -0.06 -0.04 2.70 2.59 3m1cA1 ALA 499 H 0.06 0.41 -0.25 -0.55 8.40 8.07 3m1cA1 ALA 499 HA 0.06 -0.01 0.49 -0.75 4.34 4.12 3m1cA1 ALA 499 HB3 0.06 0.03 0.14 -0.04 1.41 1.59 3m1cA1 LEU 500 H 0.07 0.57 -0.14 -0.55 8.37 8.32 3m1cA1 LEU 500 HA 0.07 -0.00 0.48 -0.75 4.35 4.14 3m1cA1 LEU 500 HB2 0.06 0.16 0.11 -0.04 1.64 1.92 3m1cA1 LEU 500 HB3 0.06 -0.06 0.03 -0.04 1.64 1.63 3m1cA1 LEU 500 HG 0.06 0.23 -0.03 -0.04 1.64 1.86 3m1cA1 LEU 500 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 3m1cA1 LEU 500 HD23 0.06 -0.05 -0.09 -0.04 0.89 0.78 3m1cA1 TYR 501 H 0.17 0.50 -0.16 -0.55 8.29 8.26 3m1cA1 TYR 501 HA 0.05 0.07 0.44 -0.75 4.56 4.37 3m1cA1 TYR 501 HB2 -0.02 0.08 0.11 -0.04 3.06 3.19 3m1cA1 TYR 501 HB3 0.02 0.11 0.11 -0.04 2.98 3.17 3m1cA1 TYR 501 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 3m1cA1 TYR 501 HE2 0.05 0.03 0.01 -0.04 6.85 6.90 3m1cA1 ALA 502 H 0.08 0.37 -0.42 -0.55 8.40 7.89 3m1cA1 ALA 502 HA -0.11 0.01 0.50 -0.75 4.34 3.98 3m1cA1 ALA 502 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3m1cA1 GLU 503 H 0.05 0.35 -0.25 -0.55 8.60 8.21 3m1cA1 GLU 503 HA 0.00 0.04 0.52 -0.75 4.29 4.10 3m1cA1 GLU 503 HB2 0.07 0.18 0.13 -0.04 2.09 2.43 3m1cA1 GLU 503 HB3 0.04 -0.08 -0.02 -0.04 1.99 1.89 3m1cA1 GLU 503 HG2 0.04 0.32 0.08 -0.04 2.34 2.74 3m1cA1 GLU 503 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.26 3m1cA1 PHE 504 H 0.14 0.35 -0.33 -0.55 8.34 7.94 3m1cA1 PHE 504 HA -0.05 0.29 0.45 -0.75 4.62 4.55 3m1cA1 PHE 504 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.11 3m1cA1 PHE 504 HB3 -0.02 0.05 0.18 -0.04 3.06 3.23 3m1cA1 PHE 504 HD2 -0.09 0.01 -0.01 -0.04 7.28 7.15 3m1cA1 PHE 504 HE2 -0.03 -0.05 -0.01 -0.04 7.38 7.24 3m1cA1 PHE 504 HZ -0.05 -0.02 0.03 -0.04 7.32 7.23 3m1cA1 LEU 505 H -0.14 0.55 -0.01 -0.55 8.37 8.23 3m1cA1 LEU 505 HA -0.44 0.04 0.52 -0.75 4.35 3.70 3m1cA1 LEU 505 HB2 -0.36 0.22 0.24 -0.04 1.64 1.69 3m1cA1 LEU 505 HB3 -0.19 -0.05 -0.04 -0.04 1.64 1.32 3m1cA1 LEU 505 HG -0.19 -0.07 0.05 -0.04 1.64 1.40 3m1cA1 LEU 505 HD13 -0.45 0.03 0.01 -0.04 0.93 0.48 3m1cA1 LEU 505 HD23 -0.40 -0.02 0.02 -0.04 0.89 0.45 3m1cA1 GLY 506 H -0.12 0.14 -0.72 -0.55 8.43 7.18 3m1cA1 GLY 506 HA2 -0.08 -0.01 0.45 -0.51 4.01 3.85 3m1cA1 GLY 506 HA3 -0.07 0.01 0.28 -0.51 4.01 3.73 3m1cA1 GLY 507 H -0.19 0.22 -0.41 -0.55 8.43 7.51 3m1cA1 GLY 507 HA2 -0.21 0.07 0.22 -0.51 4.01 3.59 3m1cA1 GLY 507 HA3 -0.10 0.11 0.79 -0.51 4.01 4.30 3m1cA1 ARG 508 H -0.06 0.36 0.11 -0.55 8.46 8.32 3m1cA1 ARG 508 HA -0.01 0.06 0.47 -0.75 4.34 4.11 3m1cA1 ARG 508 HB2 0.01 0.07 -0.01 -0.04 1.90 1.93 3m1cA1 ARG 508 HB3 0.02 -0.08 0.11 -0.04 1.80 1.80 3m1cA1 ARG 508 HG2 -0.01 0.00 -0.03 -0.04 1.67 1.59 3m1cA1 ARG 508 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.64 3m1cA1 ARG 508 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 3m1cA1 ARG 508 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 3m1cA1 ALA 509 H 0.03 0.11 0.19 -0.55 8.40 8.18 3m1cA1 ALA 509 HA 0.10 0.24 0.89 -0.75 4.34 4.82 3m1cA1 ALA 509 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3m1cA1 LEU 510 H 0.07 0.25 0.05 -0.55 8.37 8.20 3m1cA1 LEU 510 HA 0.05 0.08 0.63 -0.75 4.35 4.35 3m1cA1 LEU 510 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 3m1cA1 LEU 510 HB3 0.03 0.02 0.13 -0.04 1.64 1.79 3m1cA1 LEU 510 HG 0.05 -0.04 -0.05 -0.04 1.64 1.57 3m1cA1 LEU 510 HD13 0.11 0.03 -0.29 -0.04 0.93 0.74 3m1cA1 LEU 510 HD23 0.01 0.01 -0.05 -0.04 0.89 0.83 3m1cA1 THR 511 H 0.03 0.23 -0.16 -0.55 8.28 7.83 3m1cA1 THR 511 HA 0.03 0.30 0.54 -0.75 4.39 4.50 3m1cA1 THR 511 HB 0.03 0.05 -0.01 -0.04 4.32 4.36 3m1cA1 THR 511 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.01 3m1cA1 ALA 512 H 0.02 0.02 0.06 -0.55 8.40 7.95 3m1cA1 ALA 512 HA 0.01 0.16 0.45 -0.75 4.34 4.21 3m1cA1 ALA 512 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 3m1cA1 PRO 513 HA -0.07 0.33 0.45 -0.51 4.44 4.65 3m1cA1 PRO 513 HB2 -0.05 -0.08 0.09 -0.04 2.28 2.20 3m1cA1 PRO 513 HB3 -0.11 0.10 0.15 -0.04 2.02 2.11 3m1cA1 PRO 513 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 3m1cA1 PRO 513 HG3 -0.08 0.19 0.16 -0.04 2.03 2.25 3m1cA1 PRO 513 HD2 -0.01 -0.01 0.24 -0.04 3.68 3.86 3m1cA1 PRO 513 HD3 -0.01 0.22 0.28 -0.04 3.65 4.10 3m1cA1 MET 514 H -0.01 0.10 -0.23 -0.55 8.47 7.78 3m1cA1 MET 514 HA -0.00 0.08 0.34 -0.75 4.52 4.18 3m1cA1 MET 514 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 3m1cA1 MET 514 HB3 0.01 -0.01 -0.04 -0.04 2.03 1.95 3m1cA1 MET 514 HG2 0.01 0.00 -0.12 -0.04 2.63 2.48 3m1cA1 MET 514 HG3 -0.01 0.04 0.00 -0.04 2.56 2.55 3m1cA1 MET 514 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 3m1cA1 VAL 515 H 0.02 0.15 -0.35 -0.55 8.24 7.51 3m1cA1 VAL 515 HA 0.05 0.02 0.45 -0.75 4.13 3.91 3m1cA1 VAL 515 HB 0.03 0.17 -0.01 -0.04 2.12 2.27 3m1cA1 VAL 515 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 3m1cA1 VAL 515 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 3m1cA1 ARG 516 H 0.03 0.50 -0.16 -0.55 8.46 8.28 3m1cA1 ARG 516 HA 0.12 0.02 0.31 -0.75 4.34 4.05 3m1cA1 ARG 516 HB2 0.03 0.05 -0.06 -0.04 1.90 1.88 3m1cA1 ARG 516 HB3 0.12 0.13 -0.04 -0.04 1.80 1.97 3m1cA1 ARG 516 HG2 0.03 0.01 -0.11 -0.04 1.67 1.57 3m1cA1 ARG 516 HG3 0.00 -0.00 -0.21 -0.04 1.67 1.42 3m1cA1 ARG 516 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.18 3m1cA1 ARG 516 HD3 -0.02 0.11 -0.06 -0.04 3.22 3.21 3m1cA1 ARG 517 H 0.02 0.63 -0.10 -0.55 8.46 8.46 3m1cA1 ARG 517 HA -0.04 0.09 0.35 -0.75 4.34 3.98 3m1cA1 ARG 517 HB2 -0.02 -0.03 -0.06 -0.04 1.90 1.75 3m1cA1 ARG 517 HB3 0.03 0.06 0.06 -0.04 1.80 1.91 3m1cA1 ARG 517 HG2 0.19 0.01 -0.27 -0.04 1.67 1.55 3m1cA1 ARG 517 HG3 0.25 -0.05 -0.05 -0.04 1.67 1.78 3m1cA1 ARG 517 HD2 0.12 -0.01 -0.09 -0.04 3.22 3.20 3m1cA1 ARG 517 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.06 3m1cA1 ALA 518 H 0.09 0.39 -0.40 -0.55 8.40 7.94 3m1cA1 ALA 518 HA 0.26 -0.02 0.45 -0.75 4.34 4.28 3m1cA1 ALA 518 HB3 0.16 0.02 0.07 -0.04 1.41 1.62 3m1cA1 LEU 519 H 0.10 0.55 -0.15 -0.55 8.37 8.33 3m1cA1 LEU 519 HA 0.04 -0.04 0.32 -0.75 4.35 3.92 3m1cA1 LEU 519 HB2 0.10 -0.03 0.03 -0.04 1.64 1.71 3m1cA1 LEU 519 HB3 0.23 0.13 0.06 -0.04 1.64 2.01 3m1cA1 LEU 519 HG 0.27 0.02 -0.22 -0.04 1.64 1.67 3m1cA1 LEU 519 HD13 0.02 -0.02 0.02 -0.04 0.93 0.91 3m1cA1 LEU 519 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 3m1cA1 PHE 520 H -0.00 0.69 -0.25 -0.55 8.34 8.22 3m1cA1 PHE 520 HA -1.46 0.05 0.35 -0.75 4.62 2.81 3m1cA1 PHE 520 HB2 -0.84 0.06 0.10 -0.04 3.15 2.43 3m1cA1 PHE 520 HB3 -0.59 0.11 0.21 -0.04 3.06 2.75 3m1cA1 PHE 520 HD2 -1.73 0.01 -0.04 -0.04 7.28 5.48 3m1cA1 PHE 520 HE2 -0.49 0.02 -0.09 -0.04 7.38 6.78 3m1cA1 PHE 520 HZ -0.17 0.01 -0.08 -0.04 7.32 7.05 3m1cA1 TYR 521 H -0.12 0.47 -0.04 -0.55 8.29 8.05 3m1cA1 TYR 521 HA -0.67 0.07 0.29 -0.75 4.56 3.49 3m1cA1 TYR 521 HB2 0.06 0.06 0.04 -0.04 3.06 3.18 3m1cA1 TYR 521 HB3 -0.03 -0.06 -0.17 -0.04 2.98 2.68 3m1cA1 TYR 521 HD2 -0.35 0.09 -0.01 -0.04 7.15 6.83 3m1cA1 TYR 521 HE2 -0.20 -0.01 -0.05 -0.04 6.85 6.55 3m1cA1 ALA 522 H -0.10 0.51 -0.34 -0.55 8.40 7.93 3m1cA1 ALA 522 HA -0.45 0.00 0.47 -0.75 4.34 3.60 3m1cA1 ALA 522 HB3 -0.34 0.01 0.09 -0.04 1.41 1.12 3m1cA1 THR 523 H -0.21 0.63 -0.07 -0.55 8.28 8.07 3m1cA1 THR 523 HA -0.15 0.02 0.58 -0.75 4.39 4.08 3m1cA1 THR 523 HB -0.11 0.02 0.07 -0.04 4.32 4.26 3m1cA1 THR 523 HG23 -0.03 0.03 0.07 -0.04 1.22 1.26 3m1cA1 ALA 524 H -0.35 0.31 -0.38 -0.55 8.40 7.43 3m1cA1 ALA 524 HA -0.19 0.06 0.33 -0.75 4.34 3.78 3m1cA1 ALA 524 HB3 -0.29 0.06 0.06 -0.04 1.41 1.21 3m1cA1 VAL 525 H -0.12 0.31 -0.44 -0.55 8.24 7.43 3m1cA1 VAL 525 HA -0.10 0.02 0.32 -0.75 4.13 3.62 3m1cA1 VAL 525 HB -0.13 0.17 0.18 -0.04 2.12 2.29 3m1cA1 VAL 525 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 3m1cA1 VAL 525 HG23 0.19 0.08 0.02 -0.04 0.95 1.20 3m1cA1 LEU 526 H -0.14 0.42 -0.15 -0.55 8.37 7.95 3m1cA1 LEU 526 HA -0.05 0.03 0.44 -0.75 4.35 4.01 3m1cA1 LEU 526 HB2 -0.12 0.10 0.12 -0.04 1.64 1.69 3m1cA1 LEU 526 HB3 -0.07 -0.05 0.06 -0.04 1.64 1.54 3m1cA1 LEU 526 HG -0.12 0.07 0.01 -0.04 1.64 1.55 3m1cA1 LEU 526 HD13 -0.09 0.00 -0.02 -0.04 0.93 0.78 3m1cA1 LEU 526 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 3m1cA1 ARG 527 H -0.15 0.22 -0.73 -0.55 8.46 7.25 3m1cA1 ARG 527 HA -0.15 0.08 0.64 -0.75 4.34 4.15 3m1cA1 ARG 527 HB2 -0.29 0.05 0.01 -0.04 1.90 1.63 3m1cA1 ARG 527 HB3 -0.21 0.17 0.08 -0.04 1.80 1.80 3m1cA1 ARG 527 HG2 -0.20 -0.08 -0.31 -0.04 1.67 1.03 3m1cA1 ARG 527 HG3 -0.42 -0.09 -0.00 -0.04 1.67 1.11 3m1cA1 ARG 527 HD2 -0.30 0.02 -0.07 -0.04 3.22 2.83 3m1cA1 ARG 527 HD3 -1.27 -0.08 -0.06 -0.04 3.22 1.76 3m1cA1 ALA 528 H -0.23 0.27 -0.18 -0.55 8.40 7.72 3m1cA1 ALA 528 HA -0.15 0.00 0.21 -0.75 4.34 3.65 3m1cA1 ALA 528 HB3 -0.78 0.04 0.04 -0.04 1.41 0.68 3m1cA1 PRO 529 HA -0.06 0.08 0.35 -0.51 4.44 4.31 3m1cA1 PRO 529 HB2 -0.12 0.04 -0.16 -0.04 2.28 2.00 3m1cA1 PRO 529 HB3 -0.10 -0.05 -0.03 -0.04 2.02 1.80 3m1cA1 PRO 529 HG2 0.00 0.04 -0.04 -0.04 2.03 1.99 3m1cA1 PRO 529 HG3 -0.05 -0.01 -0.04 -0.04 2.03 1.90 3m1cA1 PRO 529 HD2 0.03 0.18 -0.55 -0.04 3.68 3.30 3m1cA1 PRO 529 HD3 -0.20 0.21 -0.01 -0.04 3.65 3.60 3m1cA1 PHE 530 H 0.33 0.50 -0.32 -0.55 8.34 8.29 3m1cA1 PHE 530 HA -0.05 0.02 0.39 -0.75 4.62 4.23 3m1cA1 PHE 530 HB2 -0.07 0.23 0.08 -0.04 3.15 3.35 3m1cA1 PHE 530 HB3 -0.04 -0.09 -0.12 -0.04 3.06 2.76 3m1cA1 PHE 530 HD2 -0.08 0.07 -0.07 -0.04 7.28 7.16 3m1cA1 PHE 530 HE2 -0.20 0.09 -0.03 -0.04 7.38 7.20 3m1cA1 PHE 530 HZ 0.16 -0.05 0.02 -0.04 7.32 7.40 3m1cA1 LEU 531 H 0.08 0.33 -0.17 -0.55 8.37 8.07 3m1cA1 LEU 531 HA 0.09 -0.05 0.48 -0.75 4.35 4.11 3m1cA1 LEU 531 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 3m1cA1 LEU 531 HB3 0.06 0.08 -0.06 -0.04 1.64 1.68 3m1cA1 LEU 531 HG 0.14 -0.02 -0.23 -0.04 1.64 1.48 3m1cA1 LEU 531 HD13 0.11 -0.01 -0.13 -0.04 0.93 0.87 3m1cA1 LEU 531 HD23 0.09 0.02 -0.09 -0.04 0.89 0.87 3m1cA1 ALA 532 H 0.00 0.25 -0.42 -0.55 8.40 7.69 3m1cA1 ALA 532 HA 0.02 0.13 0.70 -0.75 4.34 4.44 3m1cA1 ALA 532 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 3m1cA1 GLY 533 H -0.02 0.12 -0.60 -0.55 8.43 7.39 3m1cA1 GLY 533 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.79 3m1cA1 GLY 533 HA3 -0.03 0.05 0.42 -0.51 4.01 3.95 3m1cA1 ALA 534 H -0.11 0.07 0.12 -0.55 8.40 7.94 3m1cA1 ALA 534 HA -0.12 0.01 0.37 -0.75 4.34 3.84 3m1cA1 ALA 534 HB3 -0.06 0.03 -0.11 -0.04 1.41 1.23 3m1cA1 PRO 535 HA -0.20 0.10 0.40 -0.51 4.44 4.24 3m1cA1 PRO 535 HB2 -0.45 0.01 -0.17 -0.04 2.28 1.63 3m1cA1 PRO 535 HB3 -0.54 -0.01 -0.14 -0.04 2.02 1.29 3m1cA1 PRO 535 HG2 -1.41 0.07 -0.07 -0.04 2.03 0.58 3m1cA1 PRO 535 HG3 -0.89 0.11 -0.34 -0.04 2.03 0.87 3m1cA1 PRO 535 HD2 -0.31 0.09 0.13 -0.04 3.68 3.55 3m1cA1 PRO 535 HD3 -0.30 -0.03 0.16 -0.04 3.65 3.44 3m1cA1 SER 536 H -0.10 0.09 0.16 -0.55 8.46 8.06 3m1cA1 SER 536 HA -0.05 0.23 0.60 -0.75 4.49 4.51 3m1cA1 SER 536 HB2 -0.02 -0.05 0.19 -0.04 3.95 4.03 3m1cA1 SER 536 HB3 -0.04 0.17 0.15 -0.04 3.93 4.17 3m1cA1 ALA 537 H -0.02 0.20 0.19 -0.55 8.40 8.23 3m1cA1 ALA 537 HA 0.01 0.17 0.49 -0.75 4.34 4.25 3m1cA1 ALA 537 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3m1cA1 GLU 538 H -0.00 0.04 -0.23 -0.55 8.60 7.86 3m1cA1 GLU 538 HA 0.01 0.14 0.52 -0.75 4.29 4.20 3m1cA1 GLU 538 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 3m1cA1 GLU 538 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 3m1cA1 GLU 538 HG2 0.01 0.04 -0.07 -0.04 2.34 2.28 3m1cA1 GLU 538 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 3m1cA1 GLN 539 H -0.01 -0.03 -0.24 -0.55 8.47 7.65 3m1cA1 GLN 539 HA 0.04 0.11 0.39 -0.75 4.36 4.15 3m1cA1 GLN 539 HB2 -0.07 -0.08 0.15 -0.04 2.15 2.11 3m1cA1 GLN 539 HB3 -0.03 0.13 -0.01 -0.04 2.02 2.07 3m1cA1 GLN 539 HG2 0.00 0.10 0.01 -0.04 2.40 2.47 3m1cA1 GLN 539 HG3 -0.01 -0.12 0.05 -0.04 2.39 2.26 3m1cA1 GLN 539 HE21 -0.01 0.06 -0.02 -0.04 6.97 6.95 3m1cA1 GLN 539 HE22 0.00 0.05 -0.03 -0.04 7.69 7.67 3m1cA1 ARG 540 H 0.03 0.56 -0.18 -0.55 8.46 8.32 3m1cA1 ARG 540 HA 0.49 0.11 0.47 -0.75 4.34 4.67 3m1cA1 ARG 540 HB2 0.10 -0.02 0.10 -0.04 1.90 2.04 3m1cA1 ARG 540 HB3 0.26 0.05 -0.04 -0.04 1.80 2.03 3m1cA1 ARG 540 HG2 -0.17 -0.02 -0.05 -0.04 1.67 1.39 3m1cA1 ARG 540 HG3 -0.10 0.07 -0.20 -0.04 1.67 1.40 3m1cA1 ARG 540 HD2 -0.15 0.06 -0.01 -0.04 3.22 3.07 3m1cA1 ARG 540 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 3m1cA1 GLU 541 H 0.10 0.40 -0.14 -0.55 8.60 8.41 3m1cA1 GLU 541 HA 0.12 0.05 0.35 -0.75 4.29 4.05 3m1cA1 GLU 541 HB2 0.04 0.07 0.19 -0.04 2.09 2.35 3m1cA1 GLU 541 HB3 0.04 0.06 0.16 -0.04 1.99 2.20 3m1cA1 GLU 541 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 3m1cA1 GLU 541 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 3m1cA1 ARG 542 H 0.07 0.44 -0.31 -0.55 8.46 8.10 3m1cA1 ARG 542 HA 0.01 -0.02 0.37 -0.75 4.34 3.96 3m1cA1 ARG 542 HB2 0.03 0.12 0.14 -0.04 1.90 2.14 3m1cA1 ARG 542 HB3 0.04 0.13 0.06 -0.04 1.80 1.98 3m1cA1 ARG 542 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 3m1cA1 ARG 542 HG3 0.00 -0.07 0.07 -0.04 1.67 1.63 3m1cA1 ARG 542 HD2 0.00 0.05 -0.07 -0.04 3.22 3.16 3m1cA1 ARG 542 HD3 -0.01 0.08 -0.08 -0.04 3.22 3.16 3m1cA1 ALA 543 H 0.14 0.38 -0.30 -0.55 8.40 8.07 3m1cA1 ALA 543 HA -0.05 0.04 0.59 -0.75 4.34 4.16 3m1cA1 ALA 543 HB3 0.08 0.07 0.13 -0.04 1.41 1.65 3m1cA1 ARG 544 H 0.06 0.63 0.01 -0.55 8.46 8.60 3m1cA1 ARG 544 HA -0.67 0.07 0.46 -0.75 4.34 3.44 3m1cA1 ARG 544 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 3m1cA1 ARG 544 HB3 -0.03 0.02 0.11 -0.04 1.80 1.86 3m1cA1 ARG 544 HG2 -0.16 -0.00 -0.12 -0.04 1.67 1.34 3m1cA1 ARG 544 HG3 -0.57 -0.02 0.09 -0.04 1.67 1.12 3m1cA1 ARG 544 HD2 0.03 0.23 -0.18 -0.04 3.22 3.26 3m1cA1 ARG 544 HD3 0.23 -0.01 -0.06 -0.04 3.22 3.35 3m1cA1 ARG 545 H -0.07 0.41 -0.26 -0.55 8.46 7.99 3m1cA1 ARG 545 HA -0.10 0.07 0.45 -0.75 4.34 4.00 3m1cA1 ARG 545 HB2 -0.03 0.15 0.13 -0.04 1.90 2.10 3m1cA1 ARG 545 HB3 -0.05 0.06 0.03 -0.04 1.80 1.79 3m1cA1 ARG 545 HG2 -0.07 -0.06 0.04 -0.04 1.67 1.55 3m1cA1 ARG 545 HG3 -0.03 0.02 0.03 -0.04 1.67 1.64 3m1cA1 ARG 545 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3m1cA1 ARG 545 HD3 -0.02 0.04 -0.02 -0.04 3.22 3.18 3m1cA1 GLY 546 H -0.11 0.30 -0.27 -0.55 8.43 7.81 3m1cA1 GLY 546 HA2 -0.12 -0.04 0.49 -0.51 4.01 3.83 3m1cA1 GLY 546 HA3 -0.12 0.11 0.35 -0.51 4.01 3.83 3m1cA1 LEU 547 H -0.21 0.47 -0.29 -0.55 8.37 7.80 3m1cA1 LEU 547 HA -0.18 0.11 0.71 -0.75 4.35 4.24 3m1cA1 LEU 547 HB2 -0.35 0.10 0.17 -0.04 1.64 1.51 3m1cA1 LEU 547 HB3 -0.23 -0.04 0.01 -0.04 1.64 1.34 3m1cA1 LEU 547 HG -0.22 0.03 -0.01 -0.04 1.64 1.40 3m1cA1 LEU 547 HD13 -0.31 -0.02 -0.10 -0.04 0.93 0.46 3m1cA1 LEU 547 HD23 -0.14 0.02 -0.06 -0.04 0.89 0.67 3m1cA1 LEU 548 H -0.20 0.59 0.00 -0.55 8.37 8.22 3m1cA1 LEU 548 HA -0.16 0.05 0.47 -0.75 4.35 3.96 3m1cA1 LEU 548 HB2 -0.15 0.06 0.19 -0.04 1.64 1.69 3m1cA1 LEU 548 HB3 -0.14 -0.10 -0.01 -0.04 1.64 1.35 3m1cA1 LEU 548 HG -0.15 0.10 0.02 -0.04 1.64 1.58 3m1cA1 LEU 548 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.76 3m1cA1 LEU 548 HD23 -0.05 -0.04 -0.19 -0.04 0.89 0.58 3m1cA1 ILE 549 H -0.22 0.43 -0.38 -0.55 8.25 7.52 3m1cA1 ILE 549 HA -0.58 -0.01 0.42 -0.75 4.18 3.25 3m1cA1 ILE 549 HB -0.20 0.13 0.17 -0.04 1.89 1.96 3m1cA1 ILE 549 HG12 -0.60 -0.09 0.01 -0.04 1.49 0.76 3m1cA1 ILE 549 HG13 -0.22 0.27 0.06 -0.04 1.21 1.27 3m1cA1 ILE 549 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.51 3m1cA1 ILE 549 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.65 3m1cA1 THR 550 H -0.19 0.68 0.04 -0.55 8.28 8.26 3m1cA1 THR 550 HA -0.19 -0.07 0.39 -0.75 4.39 3.76 3m1cA1 THR 550 HB -0.16 -0.05 -0.05 -0.04 4.32 4.02 3m1cA1 THR 550 HG23 -0.11 0.05 0.11 -0.04 1.22 1.23 3m1cA1 THR 551 H -0.19 0.62 -0.22 -0.55 8.28 7.94 3m1cA1 THR 551 HA -0.17 -0.05 0.52 -0.75 4.39 3.93 3m1cA1 THR 551 HB -0.15 0.17 0.10 -0.04 4.32 4.40 3m1cA1 THR 551 HG23 -0.13 -0.02 -0.11 -0.04 1.22 0.92 3m1cA1 ALA 552 H -0.21 0.43 -0.21 -0.55 8.40 7.87 3m1cA1 ALA 552 HA -0.05 0.03 0.37 -0.75 4.34 3.93 3m1cA1 ALA 552 HB3 -0.13 0.01 0.21 -0.04 1.41 1.45 3m1cA1 LEU 553 H -0.27 0.59 -0.12 -0.55 8.37 8.03 3m1cA1 LEU 553 HA -1.05 -0.02 0.44 -0.75 4.35 2.96 3m1cA1 LEU 553 HB2 -0.26 0.17 0.14 -0.04 1.64 1.65 3m1cA1 LEU 553 HB3 -0.32 -0.11 0.01 -0.04 1.64 1.18 3m1cA1 LEU 553 HG -0.19 0.12 -0.08 -0.04 1.64 1.45 3m1cA1 LEU 553 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.70 3m1cA1 LEU 553 HD23 -0.52 -0.03 -0.02 -0.04 0.89 0.28 3m1cA1 CYS 554 H -0.19 0.41 -0.58 -0.55 8.50 7.60 3m1cA1 CYS 554 HA -0.12 -0.01 0.68 -0.75 4.58 4.38 3m1cA1 CYS 554 HB2 -0.17 -0.02 -0.13 -0.04 2.97 2.61 3m1cA1 CYS 554 HB3 -0.14 0.10 0.19 -0.04 2.97 3.08 3m1cA1 THR 555 H -0.02 0.24 -0.11 -0.55 8.28 7.84 3m1cA1 THR 555 HA 0.07 0.25 0.77 -0.75 4.39 4.73 3m1cA1 THR 555 HB 0.11 0.07 0.27 -0.04 4.32 4.72 3m1cA1 THR 555 HG23 0.18 0.04 0.06 -0.04 1.22 1.46 3m1cA1 SER 556 H 0.14 0.76 0.38 -0.55 8.46 9.20 3m1cA1 SER 556 HA 0.41 0.08 0.42 -0.75 4.49 4.66 3m1cA1 SER 556 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 3m1cA1 SER 556 HB3 0.10 0.12 0.20 -0.04 3.93 4.30 3m1cA1 ASP 557 H 0.09 0.13 -0.17 -0.55 8.40 7.90 3m1cA1 ASP 557 HA 0.06 0.08 0.32 -0.75 4.63 4.33 3m1cA1 ASP 557 HB2 0.07 0.01 0.09 -0.04 2.71 2.83 3m1cA1 ASP 557 HB3 0.06 0.05 -0.04 -0.04 2.70 2.72 3m1cA1 VAL 558 H 0.09 0.09 -0.18 -0.55 8.24 7.69 3m1cA1 VAL 558 HA 0.06 0.04 0.45 -0.75 4.13 3.93 3m1cA1 VAL 558 HB 0.01 0.06 0.22 -0.04 2.12 2.36 3m1cA1 VAL 558 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.85 3m1cA1 VAL 558 HG23 0.08 0.06 0.15 -0.04 0.95 1.21 3m1cA1 ALA 559 H 0.08 0.61 -0.25 -0.55 8.40 8.30 3m1cA1 ALA 559 HA 0.04 -0.00 0.43 -0.75 4.34 4.05 3m1cA1 ALA 559 HB3 0.13 0.06 0.07 -0.04 1.41 1.63 3m1cA1 ALA 560 H 0.15 0.61 -0.02 -0.55 8.40 8.58 3m1cA1 ALA 560 HA 0.16 0.00 0.33 -0.75 4.34 4.08 3m1cA1 ALA 560 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 3m1cA1 ALA 561 H 0.09 0.39 -0.50 -0.55 8.40 7.82 3m1cA1 ALA 561 HA 0.07 0.04 0.45 -0.75 4.34 4.15 3m1cA1 ALA 561 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 3m1cA1 THR 562 H 0.06 0.59 -0.03 -0.55 8.28 8.35 3m1cA1 THR 562 HA 0.04 -0.02 0.39 -0.75 4.39 4.04 3m1cA1 THR 562 HB -0.01 0.07 0.15 -0.04 4.32 4.49 3m1cA1 THR 562 HG23 -0.05 0.08 0.06 -0.04 1.22 1.27 3m1cA1 HIS 563 H 0.17 0.39 -0.41 -0.55 8.41 8.02 3m1cA1 HIS 563 HA 0.04 0.04 0.50 -0.75 4.63 4.46 3m1cA1 HIS 563 HB2 0.04 0.18 0.15 -0.04 3.26 3.59 3m1cA1 HIS 563 HB3 0.03 -0.01 -0.07 -0.04 3.20 3.11 3m1cA1 HIS 563 HD2 0.03 -0.03 0.03 -0.04 6.97 6.95 3m1cA1 HIS 563 HE1 0.04 0.03 -0.07 -0.04 7.75 7.70 3m1cA1 ALA 564 H 0.12 0.39 -0.12 -0.55 8.40 8.25 3m1cA1 ALA 564 HA 0.07 0.01 0.52 -0.75 4.34 4.19 3m1cA1 ALA 564 HB3 0.06 0.04 0.15 -0.04 1.41 1.62 3m1cA1 ASP 565 H 0.07 0.64 -0.03 -0.55 8.40 8.53 3m1cA1 ASP 565 HA 0.07 0.01 0.43 -0.75 4.63 4.39 3m1cA1 ASP 565 HB2 0.08 -0.01 0.07 -0.04 2.71 2.81 3m1cA1 ASP 565 HB3 0.08 0.09 0.12 -0.04 2.70 2.96 3m1cA1 LEU 566 H 0.06 0.53 -0.12 -0.55 8.37 8.29 3m1cA1 LEU 566 HA 0.04 0.01 0.44 -0.75 4.35 4.09 3m1cA1 LEU 566 HB2 0.02 0.13 0.17 -0.04 1.64 1.92 3m1cA1 LEU 566 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 3m1cA1 LEU 566 HG 0.09 0.08 0.10 -0.04 1.64 1.87 3m1cA1 LEU 566 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 3m1cA1 LEU 566 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 3m1cA1 ARG 567 H 0.04 0.54 -0.23 -0.55 8.46 8.26 3m1cA1 ARG 567 HA -0.02 0.01 0.39 -0.75 4.34 3.96 3m1cA1 ARG 567 HB2 0.05 0.30 0.24 -0.04 1.90 2.44 3m1cA1 ARG 567 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 3m1cA1 ARG 567 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 3m1cA1 ARG 567 HG3 0.05 0.04 0.03 -0.04 1.67 1.74 3m1cA1 ARG 567 HD2 0.04 0.00 -0.02 -0.04 3.22 3.20 3m1cA1 ARG 567 HD3 0.03 0.01 0.01 -0.04 3.22 3.23 3m1cA1 ALA 568 H 0.02 0.43 -0.38 -0.55 8.40 7.93 3m1cA1 ALA 568 HA 0.00 0.00 0.46 -0.75 4.34 4.05 3m1cA1 ALA 568 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 3m1cA1 ALA 569 H -0.01 0.36 -0.27 -0.55 8.40 7.94 3m1cA1 ALA 569 HA 0.03 0.00 0.41 -0.75 4.34 4.04 3m1cA1 ALA 569 HB3 -0.15 0.02 0.06 -0.04 1.41 1.30 3m1cA1 LEU 570 H -0.15 0.63 -0.00 -0.55 8.37 8.30 3m1cA1 LEU 570 HA -0.40 -0.01 0.42 -0.75 4.35 3.60 3m1cA1 LEU 570 HB2 -0.17 0.11 0.11 -0.04 1.64 1.65 3m1cA1 LEU 570 HB3 -0.21 -0.02 -0.07 -0.04 1.64 1.30 3m1cA1 LEU 570 HG -0.60 -0.00 0.02 -0.04 1.64 1.01 3m1cA1 LEU 570 HD13 -0.17 0.00 -0.07 -0.04 0.93 0.65 3m1cA1 LEU 570 HD23 -0.59 -0.02 -0.01 -0.04 0.89 0.23 3m1cA1 ALA 571 H -0.08 0.36 -0.35 -0.55 8.40 7.79 3m1cA1 ALA 571 HA -0.07 -0.00 0.38 -0.75 4.34 3.90 3m1cA1 ALA 571 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 3m1cA1 ARG 572 H -0.04 0.32 -0.41 -0.55 8.46 7.78 3m1cA1 ARG 572 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 3m1cA1 ARG 572 HB2 0.02 -0.02 0.10 -0.04 1.90 1.96 3m1cA1 ARG 572 HB3 0.02 0.21 0.15 -0.04 1.80 2.14 3m1cA1 ARG 572 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 3m1cA1 ARG 572 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 3m1cA1 ARG 572 HD2 0.09 0.02 -0.04 -0.04 3.22 3.25 3m1cA1 ARG 572 HD3 0.06 -0.09 -0.02 -0.04 3.22 3.12 3m1cA1 THR 573 H -0.11 0.34 -0.34 -0.55 8.28 7.62 3m1cA1 THR 573 HA -0.09 0.06 0.50 -0.75 4.39 4.11 3m1cA1 THR 573 HB -0.13 0.08 -0.07 -0.04 4.32 4.16 3m1cA1 THR 573 HG23 -0.11 0.02 0.01 -0.04 1.22 1.10 3m1cA1 ASP 574 H -0.10 0.11 0.26 -0.55 8.40 8.12 3m1cA1 ASP 574 HA -0.11 0.29 0.83 -0.75 4.63 4.89 3m1cA1 ASP 574 HB2 -0.02 -0.00 0.18 -0.04 2.71 2.82 3m1cA1 ASP 574 HB3 -0.04 0.12 0.06 -0.04 2.70 2.80 3m1cA1 HIS 575 H -0.29 0.23 -0.07 -0.55 8.41 7.73 3m1cA1 HIS 575 HA -0.09 -0.04 0.17 -0.75 4.63 3.92 3m1cA1 HIS 575 HB2 -0.06 0.19 -0.12 -0.04 3.26 3.23 3m1cA1 HIS 575 HB3 -0.10 0.02 0.19 -0.04 3.20 3.27 3m1cA1 HIS 575 HD2 -0.05 0.04 -0.19 -0.04 6.97 6.71 3m1cA1 HIS 575 HE1 -0.06 0.09 -0.21 -0.04 7.75 7.52 3m1cA1 GLN 576 H -0.01 -0.14 -0.61 -0.55 8.47 7.16 3m1cA1 GLN 576 HA -0.01 0.18 0.48 -0.75 4.36 4.25 3m1cA1 GLN 576 HB2 0.00 -0.00 -0.06 -0.04 2.15 2.05 3m1cA1 GLN 576 HB3 -0.01 0.30 0.04 -0.04 2.02 2.31 3m1cA1 GLN 576 HG2 0.00 0.15 -0.08 -0.04 2.40 2.43 3m1cA1 GLN 576 HG3 0.00 -0.46 0.11 -0.04 2.39 2.00 3m1cA1 GLN 576 HE21 0.00 0.06 -0.06 -0.04 6.97 6.93 3m1cA1 GLN 576 HE22 0.01 -0.09 -0.10 -0.04 7.69 7.47 3m1cA1 LYS 577 H 0.01 0.16 0.07 -0.55 8.42 8.10 3m1cA1 LYS 577 HA 0.03 0.14 0.52 -0.75 4.32 4.25 3m1cA1 LYS 577 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3m1cA1 LYS 577 HB3 0.02 0.04 0.10 -0.04 1.79 1.92 3m1cA1 LYS 577 HG2 0.00 -0.17 0.14 -0.04 1.46 1.39 3m1cA1 LYS 577 HG3 0.01 0.05 0.04 -0.04 1.46 1.51 3m1cA1 LYS 577 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 3m1cA1 LYS 577 HD3 0.01 -0.03 0.09 -0.04 1.68 1.70 3m1cA1 LYS 577 HE2 -0.00 -0.02 0.05 -0.04 2.99 2.97 3m1cA1 LYS 577 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 3m1cA1 ASN 578 H -0.00 -0.05 -0.14 -0.55 8.53 7.79 3m1cA1 ASN 578 HA 0.05 0.21 0.85 -0.75 4.76 5.11 3m1cA1 ASN 578 HB2 -0.02 -0.13 0.23 -0.04 2.88 2.93 3m1cA1 ASN 578 HB3 0.02 0.14 -0.04 -0.04 2.79 2.86 3m1cA1 ASN 578 HD21 0.01 0.00 -0.04 -0.04 7.03 6.97 3m1cA1 ASN 578 HD22 0.00 -0.05 0.03 -0.04 7.74 7.68 3m1cA1 LEU 579 H 0.07 0.20 -0.03 -0.55 8.37 8.07 3m1cA1 LEU 579 HA -0.08 0.04 0.30 -0.75 4.35 3.85 3m1cA1 LEU 579 HB2 0.09 0.00 -0.08 -0.04 1.64 1.61 3m1cA1 LEU 579 HB3 -0.59 -0.07 -0.08 -0.04 1.64 0.87 3m1cA1 LEU 579 HG 0.05 0.15 -0.20 -0.04 1.64 1.60 3m1cA1 LEU 579 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 3m1cA1 LEU 579 HD23 -0.08 -0.02 -0.38 -0.04 0.89 0.36 3m1cA1 PHE 580 H -0.27 0.14 0.00 -0.55 8.34 7.65 3m1cA1 PHE 580 HA -0.06 0.22 0.87 -0.75 4.62 4.90 3m1cA1 PHE 580 HB2 -0.15 0.08 -0.16 -0.04 3.15 2.87 3m1cA1 PHE 580 HB3 -0.09 0.01 0.09 -0.04 3.06 3.03 3m1cA1 PHE 580 HD2 -0.09 0.03 -0.19 -0.04 7.28 6.99 3m1cA1 PHE 580 HE2 -0.19 0.08 -0.22 -0.04 7.38 7.01 3m1cA1 PHE 580 HZ -0.03 0.04 -0.12 -0.04 7.32 7.17 3m1cA1 TRP 581 H -0.03 0.24 -0.06 -0.55 7.97 7.57 3m1cA1 TRP 581 HA -0.43 0.16 0.74 -0.75 4.62 4.33 3m1cA1 TRP 581 HB2 -0.19 -0.01 0.07 -0.04 3.23 3.06 3m1cA1 TRP 581 HB3 -0.24 -0.00 -0.04 -0.04 3.23 2.90 3m1cA1 TRP 581 HD1 -0.04 0.07 -0.16 -0.04 7.22 7.05 3m1cA1 TRP 581 HE1 -0.02 0.03 -0.13 -0.04 10.20 10.03 3m1cA1 TRP 581 HE3 -0.66 0.02 -0.06 -0.04 7.59 6.85 3m1cA1 TRP 581 HZ2 -0.09 -0.00 -0.10 -0.04 7.44 7.21 3m1cA1 TRP 581 HZ3 -0.61 0.02 -0.08 -0.04 7.13 6.42 3m1cA1 TRP 581 HH2 -0.18 -0.04 -0.08 -0.04 7.19 6.85 3m1cA1 LEU 582 H -1.48 0.21 0.07 -0.55 8.37 6.62 3m1cA1 LEU 582 HA -0.52 0.10 0.17 -0.75 4.35 3.34 3m1cA1 LEU 582 HB2 -0.64 0.03 0.08 -0.04 1.64 1.07 3m1cA1 LEU 582 HB3 -0.59 0.02 0.02 -0.04 1.64 1.05 3m1cA1 LEU 582 HG 0.48 -0.02 -0.19 -0.04 1.64 1.87 3m1cA1 LEU 582 HD13 0.25 0.00 -0.07 -0.04 0.93 1.07 3m1cA1 LEU 582 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 3m1cA1 PRO 583 HA -0.71 0.10 0.29 -0.51 4.44 3.60 3m1cA1 PRO 583 HB2 -0.28 -0.02 -0.05 -0.04 2.28 1.88 3m1cA1 PRO 583 HB3 -1.07 0.06 0.03 -0.04 2.02 1.00 3m1cA1 PRO 583 HG2 -0.08 0.02 -0.03 -0.04 2.03 1.91 3m1cA1 PRO 583 HG3 -1.05 0.10 -0.01 -0.04 2.03 1.03 3m1cA1 PRO 583 HD2 -0.42 -0.03 -0.14 -0.04 3.68 3.05 3m1cA1 PRO 583 HD3 -0.88 0.13 0.07 -0.04 3.65 2.93 3m1cA1 ASP 584 H -0.13 0.19 -0.42 -0.55 8.40 7.50 3m1cA1 ASP 584 HA -0.12 0.02 0.44 -0.75 4.63 4.22 3m1cA1 ASP 584 HB2 -0.14 0.13 0.02 -0.04 2.71 2.68 3m1cA1 ASP 584 HB3 -0.23 -0.05 0.10 -0.04 2.70 2.48 3m1cA1 HIS 585 H -0.01 0.70 -0.35 -0.55 8.41 8.20 3m1cA1 HIS 585 HA 0.03 0.18 0.88 -0.75 4.63 4.96 3m1cA1 HIS 585 HB2 -0.00 0.04 0.02 -0.04 3.26 3.28 3m1cA1 HIS 585 HB3 0.08 -0.04 0.11 -0.04 3.20 3.31 3m1cA1 HIS 585 HD2 -0.33 0.22 -0.18 -0.04 6.97 6.64 3m1cA1 HIS 585 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.73 3m1cA1 PHE 586 H 0.14 0.28 -0.28 -0.55 8.34 7.94 3m1cA1 PHE 586 HA -0.01 -0.00 0.32 -0.75 4.62 4.18 3m1cA1 PHE 586 HB2 -0.06 0.11 0.07 -0.04 3.15 3.24 3m1cA1 PHE 586 HB3 -0.02 -0.05 -0.07 -0.04 3.06 2.87 3m1cA1 PHE 586 HD2 -0.07 -0.04 -0.18 -0.04 7.28 6.94 3m1cA1 PHE 586 HE2 -0.40 0.02 -0.20 -0.04 7.38 6.76 3m1cA1 PHE 586 HZ -0.25 0.06 -0.19 -0.04 7.32 6.90 3m1cA1 SER 587 H -0.90 0.19 0.18 -0.55 8.46 7.38 3m1cA1 SER 587 HA -0.24 0.24 0.71 -0.75 4.49 4.45 3m1cA1 SER 587 HB2 -0.19 -0.04 0.10 -0.04 3.95 3.78 3m1cA1 SER 587 HB3 -0.13 0.16 -0.03 -0.04 3.93 3.89 3m1cA1 PRO 588 HA -0.29 0.10 0.39 -0.51 4.44 4.12 3m1cA1 PRO 588 HB2 -0.21 0.08 -0.18 -0.04 2.28 1.93 3m1cA1 PRO 588 HB3 -0.20 0.04 0.05 -0.04 2.02 1.88 3m1cA1 PRO 588 HG2 -0.18 0.13 -0.06 -0.04 2.03 1.88 3m1cA1 PRO 588 HG3 -0.15 0.03 0.03 -0.04 2.03 1.90 3m1cA1 PRO 588 HD2 -0.18 0.09 0.15 -0.04 3.68 3.70 3m1cA1 PRO 588 HD3 -0.16 0.22 0.17 -0.04 3.65 3.83 3m1cA1 CYS 589 H -0.27 0.08 -0.34 -0.55 8.50 7.42 3m1cA1 CYS 589 HA -0.19 0.07 0.31 -0.75 4.58 4.02 3m1cA1 CYS 589 HB2 -0.18 -0.02 -0.01 -0.04 2.97 2.72 3m1cA1 CYS 589 HB3 -0.12 0.07 -0.03 -0.04 2.97 2.85 3m1cA1 ALA 590 H -0.55 0.26 -0.39 -0.55 8.40 7.16 3m1cA1 ALA 590 HA -0.22 0.30 0.62 -0.75 4.34 4.29 3m1cA1 ALA 590 HB3 -1.19 -0.01 0.04 -0.04 1.41 0.21 3m1cA1 ALA 591 H -0.33 0.38 -0.30 -0.55 8.40 7.60 3m1cA1 ALA 591 HA -0.00 0.26 0.80 -0.75 4.34 4.65 3m1cA1 ALA 591 HB3 0.06 -0.04 0.06 -0.04 1.41 1.45 3m1cA1 SER 592 H -0.14 0.19 -0.22 -0.55 8.46 7.74 3m1cA1 SER 592 HA -0.16 0.10 0.72 -0.75 4.49 4.39 3m1cA1 SER 592 HB2 -0.20 -0.12 0.07 -0.04 3.95 3.66 3m1cA1 SER 592 HB3 -0.19 0.09 -0.12 -0.04 3.93 3.67 3m1cA1 LEU 593 H -0.24 0.13 0.08 -0.55 8.37 7.79 3m1cA1 LEU 593 HA -0.48 0.28 0.76 -0.75 4.35 4.16 3m1cA1 LEU 593 HB2 -0.20 0.07 0.22 -0.04 1.64 1.69 3m1cA1 LEU 593 HB3 -0.19 -0.12 0.30 -0.04 1.64 1.60 3m1cA1 LEU 593 HG -0.14 -0.03 -0.13 -0.04 1.64 1.30 3m1cA1 LEU 593 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.76 3m1cA1 LEU 593 HD23 0.09 0.05 -0.02 -0.04 0.89 0.97 3m1cA1 ARG 594 H -0.48 0.19 -0.30 -0.55 8.46 7.33 3m1cA1 ARG 594 HA -0.41 0.13 1.03 -0.75 4.34 4.35 3m1cA1 ARG 594 HB2 -0.23 0.05 0.18 -0.04 1.90 1.86 3m1cA1 ARG 594 HB3 -0.21 -0.10 0.04 -0.04 1.80 1.48 3m1cA1 ARG 594 HG2 -0.19 0.00 -0.06 -0.04 1.67 1.39 3m1cA1 ARG 594 HG3 -0.20 -0.07 0.03 -0.04 1.67 1.39 3m1cA1 ARG 594 HD2 -0.08 0.09 0.03 -0.04 3.22 3.22 3m1cA1 ARG 594 HD3 -0.12 0.11 0.09 -0.04 3.22 3.26 3m1cA1 PHE 595 H -0.19 0.76 0.30 -0.55 8.34 8.66 3m1cA1 PHE 595 HA -0.01 0.14 0.82 -0.75 4.62 4.82 3m1cA1 PHE 595 HB2 0.03 0.16 0.15 -0.04 3.15 3.45 3m1cA1 PHE 595 HB3 0.03 -0.04 0.12 -0.04 3.06 3.13 3m1cA1 PHE 595 HD2 0.08 0.17 -0.20 -0.04 7.28 7.29 3m1cA1 PHE 595 HE2 0.08 0.05 -0.34 -0.04 7.38 7.13 3m1cA1 PHE 595 HZ 0.01 0.00 -0.04 -0.04 7.32 7.26 3m1cA1 ASP 596 H -0.09 0.12 -0.06 -0.55 8.40 7.82 3m1cA1 ASP 596 HA 0.06 0.22 0.86 -0.75 4.63 5.01 3m1cA1 ASP 596 HB2 0.13 -0.06 0.13 -0.04 2.71 2.87 3m1cA1 ASP 596 HB3 0.05 0.05 -0.02 -0.04 2.70 2.74 3m1cA1 LEU 597 H -0.14 0.23 -0.24 -0.55 8.37 7.68 3m1cA1 LEU 597 HA -0.94 0.04 0.18 -0.75 4.35 2.87 3m1cA1 LEU 597 HB2 -0.08 0.11 -0.03 -0.04 1.64 1.61 3m1cA1 LEU 597 HB3 -0.10 0.00 0.02 -0.04 1.64 1.52 3m1cA1 LEU 597 HG -0.23 -0.03 -0.08 -0.04 1.64 1.26 3m1cA1 LEU 597 HD13 -0.09 0.03 -0.04 -0.04 0.93 0.78 3m1cA1 LEU 597 HD23 -0.47 -0.01 -0.06 -0.04 0.89 0.31 3m1cA1 ALA 598 H -0.01 0.11 -0.61 -0.55 8.40 7.35 3m1cA1 ALA 598 HA 0.08 0.20 0.80 -0.75 4.34 4.66 3m1cA1 ALA 598 HB3 0.05 0.01 -0.12 -0.04 1.41 1.32 3m1cA1 GLU 599 H 0.12 0.39 -0.21 -0.55 8.60 8.36 3m1cA1 GLU 599 HA 0.10 0.12 0.53 -0.75 4.29 4.29 3m1cA1 GLU 599 HB2 0.34 0.06 0.07 -0.04 2.09 2.52 3m1cA1 GLU 599 HB3 0.17 -0.09 0.09 -0.04 1.99 2.12 3m1cA1 GLU 599 HG2 0.15 0.02 0.04 -0.04 2.34 2.50 3m1cA1 GLU 599 HG3 0.15 -0.00 0.07 -0.04 2.34 2.51 3m1cA1 GLY 600 H 0.07 0.19 0.14 -0.55 8.43 8.28 3m1cA1 GLY 600 HA2 0.04 0.09 0.30 -0.51 4.01 3.93 3m1cA1 GLY 600 HA3 0.03 0.07 0.35 -0.51 4.01 3.95 3m1cA1 GLY 601 H 0.03 0.18 -0.10 -0.55 8.43 7.99 3m1cA1 GLY 601 HA2 -0.06 0.03 0.36 -0.51 4.01 3.82 3m1cA1 GLY 601 HA3 -0.13 0.05 0.22 -0.51 4.01 3.64 3m1cA1 PHE 602 H 0.20 0.38 -0.46 -0.55 8.34 7.91 3m1cA1 PHE 602 HA 0.01 0.04 0.57 -0.75 4.62 4.49 3m1cA1 PHE 602 HB2 0.03 0.19 -0.07 -0.04 3.15 3.26 3m1cA1 PHE 602 HB3 0.04 0.08 0.01 -0.04 3.06 3.14 3m1cA1 PHE 602 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.25 3m1cA1 PHE 602 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.32 3m1cA1 PHE 602 HZ 0.03 0.29 0.03 -0.04 7.32 7.63 3m1cA1 ILE 603 H 0.09 0.41 -0.12 -0.55 8.25 8.09 3m1cA1 ILE 603 HA -0.06 0.10 0.44 -0.75 4.18 3.90 3m1cA1 ILE 603 HB 0.01 0.04 0.08 -0.04 1.89 1.99 3m1cA1 ILE 603 HG12 0.07 0.21 -0.17 -0.04 1.49 1.56 3m1cA1 ILE 603 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 3m1cA1 ILE 603 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3m1cA1 ILE 603 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 3m1cA1 LEU 604 H -0.01 0.38 -0.12 -0.55 8.37 8.08 3m1cA1 LEU 604 HA -0.02 0.05 0.43 -0.75 4.35 4.06 3m1cA1 LEU 604 HB2 -0.04 0.10 0.07 -0.04 1.64 1.74 3m1cA1 LEU 604 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 3m1cA1 LEU 604 HG -0.01 0.10 0.01 -0.04 1.64 1.70 3m1cA1 LEU 604 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3m1cA1 LEU 604 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3m1cA1 ASP 605 H -0.03 0.36 -0.26 -0.55 8.40 7.92 3m1cA1 ASP 605 HA -0.02 0.01 0.41 -0.75 4.63 4.27 3m1cA1 ASP 605 HB2 0.03 0.21 0.15 -0.04 2.71 3.06 3m1cA1 ASP 605 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.62 3m1cA1 ALA 606 H -0.03 0.45 -0.31 -0.55 8.40 7.96 3m1cA1 ALA 606 HA 0.00 0.04 0.33 -0.75 4.34 3.96 3m1cA1 ALA 606 HB3 -0.30 0.03 0.10 -0.04 1.41 1.20 3m1cA1 LEU 607 H -0.04 0.29 -0.52 -0.55 8.37 7.55 3m1cA1 LEU 607 HA -0.02 0.09 0.51 -0.75 4.35 4.18 3m1cA1 LEU 607 HB2 -0.02 0.09 0.12 -0.04 1.64 1.78 3m1cA1 LEU 607 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.46 3m1cA1 LEU 607 HG -0.05 0.18 -0.01 -0.04 1.64 1.71 3m1cA1 LEU 607 HD13 -0.02 -0.05 -0.11 -0.04 0.93 0.71 3m1cA1 LEU 607 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.67 3m1cA1 ALA 608 H -0.01 0.48 -0.03 -0.55 8.40 8.29 3m1cA1 ALA 608 HA -0.00 0.06 0.56 -0.75 4.34 4.20 3m1cA1 ALA 608 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3m1cA1 MET 609 H 0.00 0.27 -0.40 -0.55 8.47 7.79 3m1cA1 MET 609 HA 0.01 0.11 0.72 -0.75 4.52 4.61 3m1cA1 MET 609 HB2 0.02 -0.04 -0.01 -0.04 2.15 2.08 3m1cA1 MET 609 HB3 0.03 0.10 -0.04 -0.04 2.03 2.08 3m1cA1 MET 609 HG2 0.03 -0.01 0.12 -0.04 2.63 2.73 3m1cA1 MET 609 HG3 0.02 -0.04 0.03 -0.04 2.56 2.53 3m1cA1 MET 609 HE3 0.03 0.00 -0.04 -0.04 2.10 2.06 3m1cA1 ALA 610 H 0.01 0.18 -0.64 -0.55 8.40 7.40 3m1cA1 ALA 610 HA 0.02 0.07 0.74 -0.75 4.34 4.43 3m1cA1 ALA 610 HB3 0.01 0.09 0.10 -0.04 1.41 1.56 3m1cA1 THR 611 H 0.02 0.12 0.13 -0.55 8.28 8.00 3m1cA1 THR 611 HA 0.01 0.08 0.74 -0.75 4.39 4.46 3m1cA1 THR 611 HB 0.01 -0.01 0.08 -0.04 4.32 4.35 3m1cA1 THR 611 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 3m1cA1 ARG 612 H 0.00 0.08 0.12 -0.55 8.46 8.11 3m1cA1 ARG 612 HA 0.00 0.03 0.41 -0.75 4.34 4.02 3m1cA1 ARG 612 HB2 0.00 -0.02 0.02 -0.04 1.90 1.86 3m1cA1 ARG 612 HB3 0.00 0.01 0.09 -0.04 1.80 1.87 3m1cA1 ARG 612 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 3m1cA1 ARG 612 HG3 0.00 0.04 0.15 -0.04 1.67 1.81 3m1cA1 ARG 612 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 3m1cA1 ARG 612 HD3 0.00 -0.02 0.08 -0.04 3.22 3.24 3m1cA1 SER 613 H -0.00 0.11 0.19 -0.55 8.46 8.21 3m1cA1 SER 613 HA -0.00 0.23 0.66 -0.75 4.49 4.62 3m1cA1 SER 613 HB2 -0.00 -0.17 0.19 -0.04 3.95 3.92 3m1cA1 SER 613 HB3 -0.00 0.18 -0.03 -0.04 3.93 4.04 3m1cA1 ASP 614 H -0.00 0.20 0.08 -0.55 8.40 8.13 3m1cA1 ASP 614 HA -0.00 0.20 0.76 -0.75 4.63 4.83 3m1cA1 ASP 614 HB2 -0.00 0.03 0.09 -0.04 2.71 2.78 3m1cA1 ASP 614 HB3 -0.00 -0.01 0.18 -0.04 2.70 2.83 3m1cA1 ILE 615 H -0.00 0.12 -0.33 -0.55 8.25 7.48 3m1cA1 ILE 615 HA -0.00 0.20 0.80 -0.75 4.18 4.43 3m1cA1 ILE 615 HB -0.00 -0.01 0.04 -0.04 1.89 1.87 3m1cA1 ILE 615 HG12 -0.01 -0.20 -0.14 -0.04 1.49 1.10 3m1cA1 ILE 615 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.21 3m1cA1 ILE 615 HG23 -0.01 0.02 -0.06 -0.04 0.93 0.84 3m1cA1 ILE 615 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.81 3m1cA1 PRO 616 HA -0.00 0.08 0.49 -0.51 4.44 4.49 3m1cA1 PRO 616 HB2 -0.00 -0.14 0.06 -0.04 2.28 2.15 3m1cA1 PRO 616 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 3m1cA1 PRO 616 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 3m1cA1 PRO 616 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 3m1cA1 PRO 616 HD2 -0.00 0.09 0.23 -0.04 3.68 3.95 3m1cA1 PRO 616 HD3 -0.00 0.30 0.19 -0.04 3.65 4.10 3m1cA1 ALA 617 H -0.00 0.18 0.19 -0.55 8.40 8.22 3m1cA1 ALA 617 HA -0.00 0.15 0.40 -0.75 4.34 4.13 3m1cA1 ALA 617 HB3 -0.00 0.03 0.11 -0.04 1.41 1.50 3m1cA1 ASP 618 H -0.00 0.07 -0.23 -0.55 8.40 7.69 3m1cA1 ASP 618 HA -0.00 0.12 0.30 -0.75 4.63 4.29 3m1cA1 ASP 618 HB2 -0.00 0.06 0.04 -0.04 2.71 2.76 3m1cA1 ASP 618 HB3 -0.00 0.02 0.05 -0.04 2.70 2.73 3m1cA1 VAL 619 H -0.00 0.18 -0.40 -0.55 8.24 7.47 3m1cA1 VAL 619 HA -0.00 0.12 0.63 -0.75 4.13 4.13 3m1cA1 VAL 619 HB -0.00 0.08 0.09 -0.04 2.12 2.25 3m1cA1 VAL 619 HG13 -0.01 0.02 -0.11 -0.04 0.97 0.83 3m1cA1 VAL 619 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.88 3m1cA1 MET 620 H -0.00 0.57 -0.04 -0.55 8.47 8.46 3m1cA1 MET 620 HA -0.00 0.03 0.35 -0.75 4.52 4.14 3m1cA1 MET 620 HB2 -0.00 0.05 0.01 -0.04 2.15 2.16 3m1cA1 MET 620 HB3 -0.01 0.05 -0.02 -0.04 2.03 2.02 3m1cA1 MET 620 HG2 0.00 -0.00 0.04 -0.04 2.63 2.62 3m1cA1 MET 620 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 3m1cA1 MET 620 HE3 -0.00 -0.04 -0.01 -0.04 2.10 2.00 3m1cA1 ALA 621 H -0.01 0.43 -0.37 -0.55 8.40 7.91 3m1cA1 ALA 621 HA -0.02 0.07 0.49 -0.75 4.34 4.13 3m1cA1 ALA 621 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3m1cA1 GLN 622 H -0.00 0.24 -0.30 -0.55 8.47 7.86 3m1cA1 GLN 622 HA 0.00 0.01 0.44 -0.75 4.36 4.06 3m1cA1 GLN 622 HB2 -0.00 0.06 0.19 -0.04 2.15 2.35 3m1cA1 GLN 622 HB3 -0.00 0.03 0.19 -0.04 2.02 2.20 3m1cA1 GLN 622 HG2 -0.00 0.02 -0.08 -0.04 2.40 2.30 3m1cA1 GLN 622 HG3 -0.00 -0.03 0.07 -0.04 2.39 2.39 3m1cA1 GLN 622 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 3m1cA1 GLN 622 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 3m1cA1 GLN 623 H 0.00 0.67 -0.02 -0.55 8.47 8.57 3m1cA1 GLN 623 HA 0.00 0.06 0.45 -0.75 4.36 4.11 3m1cA1 GLN 623 HB2 0.01 0.05 0.12 -0.04 2.15 2.28 3m1cA1 GLN 623 HB3 0.01 0.03 -0.00 -0.04 2.02 2.01 3m1cA1 GLN 623 HG2 -0.01 0.00 -0.01 -0.04 2.40 2.34 3m1cA1 GLN 623 HG3 -0.00 0.05 -0.10 -0.04 2.39 2.30 3m1cA1 GLN 623 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 3m1cA1 GLN 623 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 3m1cA1 THR 624 H 0.01 0.53 -0.22 -0.55 8.28 8.05 3m1cA1 THR 624 HA 0.11 0.03 0.46 -0.75 4.39 4.24 3m1cA1 THR 624 HB -0.04 0.12 0.21 -0.04 4.32 4.58 3m1cA1 THR 624 HG23 -0.32 -0.01 -0.11 -0.04 1.22 0.74 3m1cA1 ARG 625 H 0.01 0.55 -0.03 -0.55 8.46 8.44 3m1cA1 ARG 625 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 3m1cA1 ARG 625 HB2 0.01 0.10 0.20 -0.04 1.90 2.18 3m1cA1 ARG 625 HB3 0.02 -0.01 -0.01 -0.04 1.80 1.76 3m1cA1 ARG 625 HG2 0.03 0.07 0.10 -0.04 1.67 1.83 3m1cA1 ARG 625 HG3 0.03 -0.04 0.06 -0.04 1.67 1.67 3m1cA1 ARG 625 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 3m1cA1 ARG 625 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 3m1cA1 GLY 626 H 0.03 0.40 -0.45 -0.55 8.43 7.87 3m1cA1 GLY 626 HA2 0.00 -0.04 0.44 -0.51 4.01 3.91 3m1cA1 GLY 626 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 3m1cA1 VAL 627 H 0.08 0.39 -0.07 -0.55 8.24 8.09 3m1cA1 VAL 627 HA -0.01 0.15 0.66 -0.75 4.13 4.18 3m1cA1 VAL 627 HB 0.16 0.03 0.16 -0.04 2.12 2.44 3m1cA1 VAL 627 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.71 3m1cA1 VAL 627 HG23 0.01 0.07 0.05 -0.04 0.95 1.04 3m1cA1 ALA 628 H 0.26 0.76 0.04 -0.55 8.40 8.92 3m1cA1 ALA 628 HA 0.13 -0.00 0.41 -0.75 4.34 4.13 3m1cA1 ALA 628 HB3 0.16 0.03 -0.05 -0.04 1.41 1.50 3m1cA1 SER 629 H 0.05 0.50 -0.38 -0.55 8.46 8.09 3m1cA1 SER 629 HA 0.04 -0.05 0.29 -0.75 4.49 4.02 3m1cA1 SER 629 HB2 0.01 0.16 0.17 -0.04 3.95 4.25 3m1cA1 SER 629 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 3m1cA1 VAL 630 H 0.00 0.36 -0.21 -0.55 8.24 7.84 3m1cA1 VAL 630 HA -0.05 0.07 0.54 -0.75 4.13 3.93 3m1cA1 VAL 630 HB -0.06 0.07 0.27 -0.04 2.12 2.36 3m1cA1 VAL 630 HG13 -0.22 -0.03 -0.13 -0.04 0.97 0.54 3m1cA1 VAL 630 HG23 -0.26 0.06 0.09 -0.04 0.95 0.80 3m1cA1 LEU 631 H 0.09 0.54 -0.17 -0.55 8.37 8.29 3m1cA1 LEU 631 HA 0.44 0.01 0.38 -0.75 4.35 4.43 3m1cA1 LEU 631 HB2 0.05 0.16 0.06 -0.04 1.64 1.87 3m1cA1 LEU 631 HB3 0.04 -0.07 -0.12 -0.04 1.64 1.45 3m1cA1 LEU 631 HG 0.04 0.20 0.01 -0.04 1.64 1.85 3m1cA1 LEU 631 HD13 -0.10 -0.04 -0.09 -0.04 0.93 0.66 3m1cA1 LEU 631 HD23 0.31 -0.03 -0.06 -0.04 0.89 1.07 3m1cA1 THR 632 H 0.11 0.31 -0.28 -0.55 8.28 7.87 3m1cA1 THR 632 HA 0.22 0.19 0.63 -0.75 4.39 4.67 3m1cA1 THR 632 HB 0.19 0.00 0.01 -0.04 4.32 4.48 3m1cA1 THR 632 HG23 0.07 0.04 -0.03 -0.04 1.22 1.26 3m1cA1 ARG 633 H 0.12 0.46 -0.14 -0.55 8.46 8.35 3m1cA1 ARG 633 HA 0.03 0.02 0.46 -0.75 4.34 4.09 3m1cA1 ARG 633 HB2 0.06 0.09 0.20 -0.04 1.90 2.22 3m1cA1 ARG 633 HB3 0.04 -0.01 0.02 -0.04 1.80 1.82 3m1cA1 ARG 633 HG2 -0.05 -0.10 -0.00 -0.04 1.67 1.48 3m1cA1 ARG 633 HG3 0.00 0.08 0.09 -0.04 1.67 1.80 3m1cA1 ARG 633 HD2 -0.01 0.03 0.04 -0.04 3.22 3.23 3m1cA1 ARG 633 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.03 3m1cA1 TRP 634 H 0.37 0.56 -0.10 -0.55 7.97 8.25 3m1cA1 TRP 634 HA 0.10 -0.04 0.41 -0.75 4.62 4.34 3m1cA1 TRP 634 HB2 0.23 0.19 0.16 -0.04 3.23 3.77 3m1cA1 TRP 634 HB3 0.16 0.08 0.15 -0.04 3.23 3.57 3m1cA1 TRP 634 HD1 0.15 0.02 0.03 -0.04 7.22 7.38 3m1cA1 TRP 634 HE1 0.28 -0.07 -0.06 -0.04 10.20 10.32 3m1cA1 TRP 634 HE3 0.22 0.04 -0.08 -0.04 7.59 7.72 3m1cA1 TRP 634 HZ2 0.30 -0.07 -0.10 -0.04 7.44 7.53 3m1cA1 TRP 634 HZ3 0.21 -0.00 -0.08 -0.04 7.13 7.22 3m1cA1 TRP 634 HH2 0.21 -0.07 -0.15 -0.04 7.19 7.14 3m1cA1 ALA 635 H 0.30 0.29 -0.36 -0.55 8.40 8.08 3m1cA1 ALA 635 HA 0.21 0.20 0.33 -0.75 4.34 4.32 3m1cA1 ALA 635 HB3 0.20 0.01 0.08 -0.04 1.41 1.65 3m1cA1 HIS 636 H 0.19 0.31 -0.70 -0.55 8.41 7.67 3m1cA1 HIS 636 HA -0.04 0.00 0.54 -0.75 4.63 4.38 3m1cA1 HIS 636 HB2 -0.44 0.15 0.05 -0.04 3.26 2.98 3m1cA1 HIS 636 HB3 -0.16 0.09 0.20 -0.04 3.20 3.29 3m1cA1 HIS 636 HD2 -1.59 0.04 -0.09 -0.04 6.97 5.30 3m1cA1 HIS 636 HE1 -0.11 -0.08 -0.11 -0.04 7.75 7.41 3m1cA1 TYR 637 H 0.12 0.27 0.18 -0.55 8.29 8.31 3m1cA1 TYR 637 HA 0.03 0.16 0.89 -0.75 4.56 4.89 3m1cA1 TYR 637 HB2 -0.01 0.01 0.14 -0.04 3.06 3.16 3m1cA1 TYR 637 HB3 0.02 -0.19 -0.00 -0.04 2.98 2.76 3m1cA1 TYR 637 HD2 0.07 0.01 -0.06 -0.04 7.15 7.14 3m1cA1 TYR 637 HE2 0.12 0.03 -0.02 -0.04 6.85 6.93 3m1cA1 ASN 638 H 0.05 0.18 0.14 -0.55 8.53 8.36 3m1cA1 ASN 638 HA -0.07 0.12 0.32 -0.75 4.76 4.37 3m1cA1 ASN 638 HB2 0.06 -0.11 0.15 -0.04 2.88 2.94 3m1cA1 ASN 638 HB3 0.03 0.04 0.02 -0.04 2.79 2.84 3m1cA1 ASN 638 HD21 0.05 0.11 0.01 -0.04 7.03 7.16 3m1cA1 ASN 638 HD22 0.04 -0.05 0.03 -0.04 7.74 7.72 3m1cA1 ALA 639 H 0.11 0.04 -0.16 -0.55 8.40 7.84 3m1cA1 ALA 639 HA 0.07 0.07 0.24 -0.75 4.34 3.96 3m1cA1 ALA 639 HB3 0.13 0.02 -0.04 -0.04 1.41 1.49 3m1cA1 LEU 640 H 0.07 0.18 -0.41 -0.55 8.37 7.66 3m1cA1 LEU 640 HA -0.04 0.09 0.53 -0.75 4.35 4.18 3m1cA1 LEU 640 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 3m1cA1 LEU 640 HB3 0.08 0.05 -0.05 -0.04 1.64 1.68 3m1cA1 LEU 640 HG -0.17 -0.12 -0.05 -0.04 1.64 1.25 3m1cA1 LEU 640 HD13 -0.19 0.03 -0.01 -0.04 0.93 0.72 3m1cA1 LEU 640 HD23 -0.69 0.01 -0.05 -0.04 0.89 0.12 3m1cA1 ILE 641 H 0.01 0.38 0.06 -0.55 8.25 8.16 3m1cA1 ILE 641 HA 0.11 0.04 0.44 -0.75 4.18 4.01 3m1cA1 ILE 641 HB -0.07 0.05 0.13 -0.04 1.89 1.96 3m1cA1 ILE 641 HG12 0.10 -0.01 0.02 -0.04 1.49 1.56 3m1cA1 ILE 641 HG13 -0.21 0.11 0.07 -0.04 1.21 1.13 3m1cA1 ILE 641 HG23 0.04 -0.00 -0.14 -0.04 0.93 0.79 3m1cA1 ILE 641 HD13 -0.31 0.00 -0.06 -0.04 0.88 0.47 3m1cA1 ARG 642 H 0.01 0.71 -0.12 -0.55 8.46 8.51 3m1cA1 ARG 642 HA 0.00 -0.01 0.33 -0.75 4.34 3.92 3m1cA1 ARG 642 HB2 0.02 0.15 0.01 -0.04 1.90 2.03 3m1cA1 ARG 642 HB3 0.01 0.09 -0.07 -0.04 1.80 1.78 3m1cA1 ARG 642 HG2 -0.01 0.00 0.03 -0.04 1.67 1.65 3m1cA1 ARG 642 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.59 3m1cA1 ARG 642 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 3m1cA1 ARG 642 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 3m1cA1 ALA 643 H -0.04 0.29 -0.69 -0.55 8.40 7.40 3m1cA1 ALA 643 HA -0.14 0.05 0.47 -0.75 4.34 3.96 3m1cA1 ALA 643 HB3 -0.25 -0.01 0.11 -0.04 1.41 1.21 3m1cA1 PHE 644 H 0.03 0.39 -0.07 -0.55 8.34 8.14 3m1cA1 PHE 644 HA 0.02 0.19 0.84 -0.75 4.62 4.93 3m1cA1 PHE 644 HB2 0.00 0.03 -0.01 -0.04 3.15 3.13 3m1cA1 PHE 644 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 3m1cA1 PHE 644 HD2 -0.02 0.05 -0.04 -0.04 7.28 7.23 3m1cA1 PHE 644 HE2 -0.18 -0.06 -0.07 -0.04 7.38 7.04 3m1cA1 PHE 644 HZ 0.17 -0.03 -0.00 -0.04 7.32 7.41 3m1cA1 VAL 645 H 0.05 0.34 -0.17 -0.55 8.24 7.91 3m1cA1 VAL 645 HA 0.04 0.17 0.82 -0.75 4.13 4.41 3m1cA1 VAL 645 HB 0.03 0.05 0.07 -0.04 2.12 2.22 3m1cA1 VAL 645 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 3m1cA1 VAL 645 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.89 3m1cA1 PRO 646 HA -0.03 0.05 0.35 -0.51 4.44 4.29 3m1cA1 PRO 646 HB2 -0.08 -0.11 -0.33 -0.04 2.28 1.71 3m1cA1 PRO 646 HB3 -0.07 -0.01 -0.06 -0.04 2.02 1.84 3m1cA1 PRO 646 HG2 -0.13 0.08 -0.05 -0.04 2.03 1.89 3m1cA1 PRO 646 HG3 -0.05 0.17 -0.18 -0.04 2.03 1.93 3m1cA1 PRO 646 HD2 -0.04 0.01 0.04 -0.04 3.68 3.65 3m1cA1 PRO 646 HD3 0.01 0.38 -0.26 -0.04 3.65 3.74 3m1cA1 GLU 647 H -0.03 0.17 0.18 -0.55 8.60 8.37 3m1cA1 GLU 647 HA -0.03 0.15 0.82 -0.75 4.29 4.48 3m1cA1 GLU 647 HB2 -0.02 0.08 0.10 -0.04 2.09 2.21 3m1cA1 GLU 647 HB3 -0.02 0.08 -0.04 -0.04 1.99 1.97 3m1cA1 GLU 647 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.25 3m1cA1 GLU 647 HG3 -0.02 -0.09 0.07 -0.04 2.34 2.25 3m1cA1 ALA 648 H -0.04 0.12 0.08 -0.55 8.40 8.02 3m1cA1 ALA 648 HA 0.00 0.07 0.53 -0.75 4.34 4.19 3m1cA1 ALA 648 HB3 -0.05 -0.00 -0.05 -0.04 1.41 1.26 3m1cA1 THR 649 H 0.11 0.06 0.11 -0.55 8.28 8.01 3m1cA1 THR 649 HA 0.04 0.17 0.39 -0.75 4.39 4.23 3m1cA1 THR 649 HB 0.10 -0.05 -0.00 -0.04 4.32 4.33 3m1cA1 THR 649 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 3m1cA1 HIS 650 H 0.28 0.01 -0.05 -0.55 8.41 8.12 3m1cA1 HIS 650 HA -0.01 0.21 0.71 -0.75 4.63 4.79 3m1cA1 HIS 650 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 3m1cA1 HIS 650 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.13 3m1cA1 HIS 650 HD2 -0.00 0.03 -0.04 -0.04 6.97 6.91 3m1cA1 HIS 650 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.64 3m1cA1 GLN 651 H 0.03 0.09 0.07 -0.55 8.47 8.11 3m1cA1 GLN 651 HA -0.08 0.09 0.43 -0.75 4.36 4.04 3m1cA1 GLN 651 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 3m1cA1 GLN 651 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.98 3m1cA1 GLN 651 HG2 -0.04 0.14 -0.39 -0.04 2.40 2.07 3m1cA1 GLN 651 HG3 -0.03 0.02 -0.01 -0.04 2.39 2.32 3m1cA1 GLN 651 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3m1cA1 GLN 651 HE22 -0.02 0.13 -0.08 -0.04 7.69 7.68 3m1cA1 CYS 652 H -0.10 0.16 0.14 -0.55 8.50 8.15 3m1cA1 CYS 652 HA -0.17 0.03 0.68 -0.75 4.58 4.37 3m1cA1 CYS 652 HB2 -0.08 -0.03 0.14 -0.04 2.97 2.96 3m1cA1 CYS 652 HB3 -0.07 0.17 -0.01 -0.04 2.97 3.01 3m1cA1 SER 653 H -0.05 0.04 0.15 -0.55 8.46 8.05 3m1cA1 SER 653 HA -0.02 0.03 0.36 -0.75 4.49 4.11 3m1cA1 SER 653 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.95 3m1cA1 SER 653 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.98 3m1cA1 GLY 654 H -0.01 -0.01 0.12 -0.55 8.43 7.98 3m1cA1 GLY 654 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 3m1cA1 GLY 654 HA3 0.01 0.17 0.54 -0.51 4.01 4.21 3m1cA1 PRO 655 HA -0.02 0.05 0.52 -0.51 4.44 4.48 3m1cA1 PRO 655 HB2 -0.12 0.08 -0.06 -0.04 2.28 2.15 3m1cA1 PRO 655 HB3 -0.05 0.01 0.06 -0.04 2.02 1.99 3m1cA1 PRO 655 HG2 0.04 0.04 0.06 -0.04 2.03 2.14 3m1cA1 PRO 655 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 3m1cA1 PRO 655 HD2 0.10 0.14 0.17 -0.04 3.68 4.05 3m1cA1 PRO 655 HD3 0.03 0.02 0.21 -0.04 3.65 3.87 3m1cA1 SER 656 H -0.03 0.09 0.15 -0.55 8.46 8.13 3m1cA1 SER 656 HA 0.02 0.08 0.31 -0.75 4.49 4.15 3m1cA1 SER 656 HB2 -0.01 0.03 -0.07 -0.04 3.95 3.87 3m1cA1 SER 656 HB3 -0.02 0.04 0.09 -0.04 3.93 4.00 3m1cA1 HIS 657 H 0.15 0.18 0.12 -0.55 8.41 8.32 3m1cA1 HIS 657 HA -0.03 0.10 0.70 -0.75 4.63 4.65 3m1cA1 HIS 657 HB2 -0.04 -0.03 0.19 -0.04 3.26 3.34 3m1cA1 HIS 657 HB3 -0.05 0.05 0.05 -0.04 3.20 3.21 3m1cA1 HIS 657 HD2 -0.04 0.00 -0.04 -0.04 6.97 6.84 3m1cA1 HIS 657 HE1 -0.02 -0.06 -0.02 -0.04 7.75 7.60 3m1cA1 ASN 658 H -0.03 0.29 -0.17 -0.55 8.53 8.07 3m1cA1 ASN 658 HA 0.01 0.11 0.53 -0.75 4.76 4.66 3m1cA1 ASN 658 HB2 -0.01 -0.04 -0.07 -0.04 2.88 2.72 3m1cA1 ASN 658 HB3 -0.01 -0.01 0.09 -0.04 2.79 2.81 3m1cA1 ASN 658 HD21 0.01 0.03 -0.09 -0.04 7.03 6.93 3m1cA1 ASN 658 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.57 3m1cA1 ALA 659 H 0.01 0.26 0.13 -0.55 8.40 8.26 3m1cA1 ALA 659 HA 0.01 0.12 0.82 -0.75 4.34 4.53 3m1cA1 ALA 659 HB3 -0.00 0.00 -0.06 -0.04 1.41 1.31 3m1cA1 GLU 660 H 0.02 0.11 0.05 -0.55 8.60 8.23 3m1cA1 GLU 660 HA 0.04 0.14 0.50 -0.75 4.29 4.21 3m1cA1 GLU 660 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 3m1cA1 GLU 660 HB3 0.01 0.11 -0.09 -0.04 1.99 1.99 3m1cA1 GLU 660 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 3m1cA1 GLU 660 HG3 0.01 -0.04 -0.07 -0.04 2.34 2.19 3m1cA1 PRO 661 HA 0.06 -0.00 0.26 -0.51 4.44 4.24 3m1cA1 PRO 661 HB2 0.20 0.01 -0.25 -0.04 2.28 2.20 3m1cA1 PRO 661 HB3 0.10 0.01 0.02 -0.04 2.02 2.12 3m1cA1 PRO 661 HG2 0.20 0.03 0.01 -0.04 2.03 2.22 3m1cA1 PRO 661 HG3 0.12 0.05 0.01 -0.04 2.03 2.17 3m1cA1 PRO 661 HD2 0.08 0.03 0.17 -0.04 3.68 3.92 3m1cA1 PRO 661 HD3 0.06 0.23 0.21 -0.04 3.65 4.11 3m1cA1 ARG 662 H 0.01 0.56 0.42 -0.55 8.46 8.91 3m1cA1 ARG 662 HA 0.12 0.14 0.59 -0.75 4.34 4.43 3m1cA1 ARG 662 HB2 -0.06 0.13 0.14 -0.04 1.90 2.06 3m1cA1 ARG 662 HB3 0.00 -0.13 -0.04 -0.04 1.80 1.59 3m1cA1 ARG 662 HG2 -0.46 -0.10 0.06 -0.04 1.67 1.13 3m1cA1 ARG 662 HG3 -0.23 -0.05 0.00 -0.04 1.67 1.35 3m1cA1 ARG 662 HD2 -0.02 0.23 -0.07 -0.04 3.22 3.32 3m1cA1 ARG 662 HD3 -0.05 -0.09 0.02 -0.04 3.22 3.06 3m1cA1 ILE 663 H 0.02 0.29 0.29 -0.55 8.25 8.30 3m1cA1 ILE 663 HA -0.14 0.31 0.92 -0.75 4.18 4.51 3m1cA1 ILE 663 HB -0.01 -0.09 0.06 -0.04 1.89 1.81 3m1cA1 ILE 663 HG12 -0.06 0.01 -0.08 -0.04 1.49 1.32 3m1cA1 ILE 663 HG13 -0.00 -0.08 -0.22 -0.04 1.21 0.87 3m1cA1 ILE 663 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.70 3m1cA1 ILE 663 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 3m1cA1 LEU 664 H -0.13 0.62 0.21 -0.55 8.37 8.53 3m1cA1 LEU 664 HA 0.06 0.19 1.07 -0.75 4.35 4.91 3m1cA1 LEU 664 HB2 0.14 -0.03 -0.05 -0.04 1.64 1.66 3m1cA1 LEU 664 HB3 0.05 0.02 0.14 -0.04 1.64 1.82 3m1cA1 LEU 664 HG 0.05 -0.02 -0.29 -0.04 1.64 1.33 3m1cA1 LEU 664 HD13 0.09 0.08 -0.07 -0.04 0.93 0.99 3m1cA1 LEU 664 HD23 0.16 -0.01 -0.13 -0.04 0.89 0.87 3m1cA1 VAL 665 H 0.08 0.72 0.24 -0.55 8.24 8.73 3m1cA1 VAL 665 HA -0.03 0.24 0.91 -0.75 4.13 4.50 3m1cA1 VAL 665 HB 0.16 -0.07 0.19 -0.04 2.12 2.35 3m1cA1 VAL 665 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 3m1cA1 VAL 665 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.64 3m1cA1 PRO 666 HA 0.03 0.13 0.60 -0.51 4.44 4.69 3m1cA1 PRO 666 HB2 -0.23 -0.04 0.23 -0.04 2.28 2.19 3m1cA1 PRO 666 HB3 -0.07 0.11 0.12 -0.04 2.02 2.14 3m1cA1 PRO 666 HG2 -0.43 -0.00 0.08 -0.04 2.03 1.63 3m1cA1 PRO 666 HG3 -0.20 0.06 -0.01 -0.04 2.03 1.84 3m1cA1 PRO 666 HD2 -0.13 0.04 0.05 -0.04 3.68 3.61 3m1cA1 PRO 666 HD3 -0.10 0.35 0.12 -0.04 3.65 3.98 3m1cA1 ILE 667 H 0.11 0.21 0.37 -0.55 8.25 8.39 3m1cA1 ILE 667 HA 0.07 0.03 -0.05 -0.75 4.18 3.47 3m1cA1 ILE 667 HB 0.28 -0.03 -0.00 -0.04 1.89 2.10 3m1cA1 ILE 667 HG12 0.19 -0.14 -0.10 -0.04 1.49 1.39 3m1cA1 ILE 667 HG13 0.11 0.08 0.15 -0.04 1.21 1.51 3m1cA1 ILE 667 HG23 0.25 -0.00 -0.10 -0.04 0.93 1.04 3m1cA1 ILE 667 HD13 0.17 -0.02 -0.13 -0.04 0.88 0.86 3m1cA1 THR 668 H 0.08 0.59 0.07 -0.55 8.28 8.47 3m1cA1 THR 668 HA 0.12 0.12 0.72 -0.75 4.39 4.60 3m1cA1 THR 668 HB 0.15 -0.04 0.18 -0.04 4.32 4.57 3m1cA1 THR 668 HG23 0.16 0.07 -0.13 -0.04 1.22 1.27 3m1cA1 HIS 669 H 0.31 0.08 0.16 -0.55 8.41 8.42 3m1cA1 HIS 669 HA 0.12 0.18 0.41 -0.75 4.63 4.58 3m1cA1 HIS 669 HB2 0.09 0.04 0.08 -0.04 3.26 3.43 3m1cA1 HIS 669 HB3 0.07 -0.02 0.14 -0.04 3.20 3.35 3m1cA1 HIS 669 HD2 0.05 -0.03 0.11 -0.04 6.97 7.05 3m1cA1 HIS 669 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.69 3m1cA1 ASN 670 H -0.36 -0.06 -0.13 -0.55 8.53 7.44 3m1cA1 ASN 670 HA -0.32 0.12 0.69 -0.75 4.76 4.51 3m1cA1 ASN 670 HB2 -0.19 -0.09 0.08 -0.04 2.88 2.64 3m1cA1 ASN 670 HB3 -0.11 0.05 -0.13 -0.04 2.79 2.55 3m1cA1 ASN 670 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.95 3m1cA1 ASN 670 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 3m1cA1 ALA 671 H -0.04 0.06 -0.18 -0.55 8.40 7.70 3m1cA1 ALA 671 HA -0.19 0.28 1.03 -0.75 4.34 4.70 3m1cA1 ALA 671 HB3 -0.36 -0.02 -0.03 -0.04 1.41 0.97 3m1cA1 SER 672 H -0.29 0.57 0.37 -0.55 8.46 8.57 3m1cA1 SER 672 HA 0.02 -0.05 0.93 -0.75 4.49 4.63 3m1cA1 SER 672 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.92 3m1cA1 SER 672 HB3 0.05 0.01 -0.02 -0.04 3.93 3.93 3m1cA1 TYR 673 H 0.21 0.54 0.40 -0.55 8.29 8.88 3m1cA1 TYR 673 HA 0.14 0.36 1.14 -0.75 4.56 5.44 3m1cA1 TYR 673 HB2 0.07 -0.01 0.15 -0.04 3.06 3.22 3m1cA1 TYR 673 HB3 0.08 -0.02 -0.04 -0.04 2.98 2.95 3m1cA1 TYR 673 HD2 0.15 0.02 -0.15 -0.04 7.15 7.13 3m1cA1 TYR 673 HE2 0.09 0.09 -0.25 -0.04 6.85 6.74 3m1cA1 VAL 674 H 0.21 0.55 0.43 -0.55 8.24 8.88 3m1cA1 VAL 674 HA 0.10 0.28 1.10 -0.75 4.13 4.86 3m1cA1 VAL 674 HB 0.07 0.01 -0.01 -0.04 2.12 2.15 3m1cA1 VAL 674 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.80 3m1cA1 VAL 674 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 3m1cA1 VAL 675 H 0.06 0.69 0.40 -0.55 8.24 8.84 3m1cA1 VAL 675 HA 0.07 0.40 1.22 -0.75 4.13 5.07 3m1cA1 VAL 675 HB 0.01 -0.20 0.29 -0.04 2.12 2.18 3m1cA1 VAL 675 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 3m1cA1 VAL 675 HG23 0.02 0.01 -0.10 -0.04 0.95 0.83 3m1cA1 THR 676 H 0.08 0.53 0.32 -0.55 8.28 8.66 3m1cA1 THR 676 HA -0.17 0.14 0.85 -0.75 4.39 4.46 3m1cA1 THR 676 HB -0.04 -0.05 0.05 -0.04 4.32 4.24 3m1cA1 THR 676 HG23 0.02 0.00 -0.45 -0.04 1.22 0.75 3m1cA1 HIS 677 H -0.07 0.18 0.12 -0.55 8.41 8.08 3m1cA1 HIS 677 HA 0.22 0.36 0.80 -0.75 4.63 5.25 3m1cA1 HIS 677 HB2 0.06 -0.04 0.07 -0.04 3.26 3.31 3m1cA1 HIS 677 HB3 0.09 0.04 0.18 -0.04 3.20 3.46 3m1cA1 HIS 677 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 3m1cA1 HIS 677 HE1 0.09 -0.00 -0.05 -0.04 7.75 7.74 3m1cA1 THR 678 H -0.08 0.13 -0.32 -0.55 8.28 7.46 3m1cA1 THR 678 HA -0.53 0.17 0.69 -0.75 4.39 3.96 3m1cA1 THR 678 HB -0.13 0.11 -0.18 -0.04 4.32 4.08 3m1cA1 THR 678 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 3m1cA1 PRO 679 HA -0.33 -0.00 0.41 -0.51 4.44 4.00 3m1cA1 PRO 679 HB2 -0.17 0.14 -0.12 -0.04 2.28 2.09 3m1cA1 PRO 679 HB3 -0.17 -0.02 0.03 -0.04 2.02 1.82 3m1cA1 PRO 679 HG2 -0.26 0.03 0.01 -0.04 2.03 1.77 3m1cA1 PRO 679 HG3 -0.19 0.00 0.02 -0.04 2.03 1.82 3m1cA1 PRO 679 HD2 -0.50 0.11 0.19 -0.04 3.68 3.43 3m1cA1 PRO 679 HD3 -1.46 0.12 0.05 -0.04 3.65 2.31 3m1cA1 LEU 680 H -0.06 0.07 0.12 -0.55 8.37 7.95 3m1cA1 LEU 680 HA -0.05 0.25 0.88 -0.75 4.35 4.68 3m1cA1 LEU 680 HB2 -0.01 0.16 0.06 -0.04 1.64 1.81 3m1cA1 LEU 680 HB3 -0.01 -0.02 0.18 -0.04 1.64 1.75 3m1cA1 LEU 680 HG -0.00 -0.07 -0.01 -0.04 1.64 1.52 3m1cA1 LEU 680 HD13 0.02 0.00 -0.01 -0.04 0.93 0.89 3m1cA1 LEU 680 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 3m1cA1 PRO 681 HA -0.09 0.09 0.44 -0.51 4.44 4.37 3m1cA1 PRO 681 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.22 3m1cA1 PRO 681 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 3m1cA1 PRO 681 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 3m1cA1 PRO 681 HG3 0.07 0.01 0.15 -0.04 2.03 2.22 3m1cA1 PRO 681 HD2 -0.01 0.06 0.20 -0.04 3.68 3.88 3m1cA1 PRO 681 HD3 0.01 0.31 0.32 -0.04 3.65 4.24 3m1cA1 ARG 682 H -0.03 0.13 -0.11 -0.55 8.46 7.90 3m1cA1 ARG 682 HA -0.06 0.15 0.48 -0.75 4.34 4.15 3m1cA1 ARG 682 HB2 -0.04 0.05 -0.11 -0.04 1.90 1.76 3m1cA1 ARG 682 HB3 -0.05 0.05 -0.16 -0.04 1.80 1.60 3m1cA1 ARG 682 HG2 -0.03 -0.11 -0.00 -0.04 1.67 1.49 3m1cA1 ARG 682 HG3 -0.03 0.01 -0.15 -0.04 1.67 1.46 3m1cA1 ARG 682 HD2 -0.04 0.37 0.18 -0.04 3.22 3.68 3m1cA1 ARG 682 HD3 -0.05 -0.11 0.04 -0.04 3.22 3.07 3m1cA1 GLY 683 H -0.03 0.92 0.31 -0.55 8.43 9.07 3m1cA1 GLY 683 HA2 0.02 -0.01 0.45 -0.51 4.01 3.96 3m1cA1 GLY 683 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 3m1cA1 ILE 684 H 0.18 0.31 0.25 -0.55 8.25 8.45 3m1cA1 ILE 684 HA 0.10 0.03 0.68 -0.75 4.18 4.24 3m1cA1 ILE 684 HB 0.28 -0.02 0.22 -0.04 1.89 2.34 3m1cA1 ILE 684 HG12 0.31 0.02 0.18 -0.04 1.49 1.96 3m1cA1 ILE 684 HG13 0.29 0.03 0.07 -0.04 1.21 1.56 3m1cA1 ILE 684 HG23 -0.09 0.00 -0.07 -0.04 0.93 0.73 3m1cA1 ILE 684 HD13 0.16 -0.02 -0.03 -0.04 0.88 0.95 3m1cA1 GLY 685 H -0.05 0.83 0.47 -0.55 8.43 9.13 3m1cA1 GLY 685 HA2 0.14 0.18 1.08 -0.51 4.01 4.90 3m1cA1 GLY 685 HA3 0.06 -0.00 0.31 -0.51 4.01 3.86 3m1cA1 TYR 686 H 0.31 0.83 0.42 -0.55 8.29 9.31 3m1cA1 TYR 686 HA 0.06 0.21 0.98 -0.75 4.56 5.05 3m1cA1 TYR 686 HB2 0.06 0.01 0.15 -0.04 3.06 3.24 3m1cA1 TYR 686 HB3 0.01 -0.05 -0.05 -0.04 2.98 2.85 3m1cA1 TYR 686 HD2 0.11 0.09 -0.17 -0.04 7.15 7.14 3m1cA1 TYR 686 HE2 0.11 0.14 -0.05 -0.04 6.85 7.00 3m1cA1 LYS 687 H 0.06 0.23 0.19 -0.55 8.42 8.35 3m1cA1 LYS 687 HA -0.36 0.21 1.10 -0.75 4.32 4.52 3m1cA1 LYS 687 HB2 -0.19 0.02 -0.01 -0.04 1.87 1.64 3m1cA1 LYS 687 HB3 -0.06 -0.07 0.15 -0.04 1.79 1.78 3m1cA1 LYS 687 HG2 -0.16 -0.10 -0.09 -0.04 1.46 1.07 3m1cA1 LYS 687 HG3 -0.45 0.22 -0.16 -0.04 1.46 1.03 3m1cA1 LYS 687 HD2 -0.91 0.05 -0.06 -0.04 1.69 0.73 3m1cA1 LYS 687 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 3m1cA1 LYS 687 HE2 -0.20 0.07 -0.02 -0.04 2.99 2.80 3m1cA1 LYS 687 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 3m1cA1 LEU 688 H -0.31 0.44 0.16 -0.55 8.37 8.11 3m1cA1 LEU 688 HA -0.15 -0.02 0.30 -0.75 4.35 3.73 3m1cA1 LEU 688 HB2 -0.42 0.00 -0.01 -0.04 1.64 1.18 3m1cA1 LEU 688 HB3 -0.72 0.01 -0.07 -0.04 1.64 0.82 3m1cA1 LEU 688 HG -0.29 0.05 -0.24 -0.04 1.64 1.13 3m1cA1 LEU 688 HD13 -0.83 0.00 -0.18 -0.04 0.93 -0.12 3m1cA1 LEU 688 HD23 -0.24 -0.01 -0.19 -0.04 0.89 0.40 3m1cA1 THR 689 H 0.00 0.12 0.15 -0.55 8.28 8.01 3m1cA1 THR 689 HA -0.03 0.17 0.83 -0.75 4.39 4.61 3m1cA1 THR 689 HB 0.02 -0.04 0.03 -0.04 4.32 4.28 3m1cA1 THR 689 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 3m1cA1 GLY 690 H 0.01 0.12 0.18 -0.55 8.43 8.19 3m1cA1 GLY 690 HA2 0.02 -0.02 0.30 -0.51 4.01 3.80 3m1cA1 GLY 690 HA3 0.03 0.12 0.62 -0.51 4.01 4.27 3m1cA1 VAL 691 H 0.01 0.12 0.01 -0.55 8.24 7.83 3m1cA1 VAL 691 HA 0.06 0.24 1.06 -0.75 4.13 4.74 3m1cA1 VAL 691 HB -0.03 0.01 -0.06 -0.04 2.12 2.00 3m1cA1 VAL 691 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 3m1cA1 VAL 691 HG23 0.09 -0.01 -0.53 -0.04 0.95 0.46 3m1cA1 ASP 692 H 0.02 0.66 0.17 -0.55 8.40 8.70 3m1cA1 ASP 692 HA 0.01 -0.09 0.32 -0.75 4.63 4.12 3m1cA1 ASP 692 HB2 0.01 0.03 0.08 -0.04 2.71 2.79 3m1cA1 ASP 692 HB3 0.01 0.15 0.06 -0.04 2.70 2.87 3m1cA1 VAL 693 H 0.01 0.07 0.16 -0.55 8.24 7.93 3m1cA1 VAL 693 HA 0.02 0.15 0.28 -0.75 4.13 3.82 3m1cA1 VAL 693 HB 0.01 -0.00 0.15 -0.04 2.12 2.24 3m1cA1 VAL 693 HG13 0.01 -0.01 0.03 -0.04 0.97 0.95 3m1cA1 VAL 693 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 3m1cA1 ARG 694 H 0.01 -0.06 -0.44 -0.55 8.46 7.41 3m1cA1 ARG 694 HA 0.01 0.10 0.47 -0.75 4.34 4.16 3m1cA1 ARG 694 HB2 -0.00 -0.00 -0.01 -0.04 1.90 1.84 3m1cA1 ARG 694 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 3m1cA1 ARG 694 HG2 0.00 0.03 0.00 -0.04 1.67 1.66 3m1cA1 ARG 694 HG3 0.01 -0.11 -0.01 -0.04 1.67 1.52 3m1cA1 ARG 694 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3m1cA1 ARG 694 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.20 3m1cA1 ARG 695 H 0.00 0.39 -0.27 -0.55 8.46 8.03 3m1cA1 ARG 695 HA -0.07 0.19 0.87 -0.75 4.34 4.57 3m1cA1 ARG 695 HB2 -0.01 0.04 0.22 -0.04 1.90 2.11 3m1cA1 ARG 695 HB3 -0.09 -0.02 0.11 -0.04 1.80 1.76 3m1cA1 ARG 695 HG2 -0.02 -0.01 -0.52 -0.04 1.67 1.07 3m1cA1 ARG 695 HG3 -0.01 -0.06 -0.06 -0.04 1.67 1.50 3m1cA1 ARG 695 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 3m1cA1 ARG 695 HD3 -0.03 -0.00 0.00 -0.04 3.22 3.15 3m1cA1 PRO 696 HA 0.01 0.02 0.11 -0.51 4.44 4.07 3m1cA1 PRO 696 HB2 0.29 0.03 -0.14 -0.04 2.28 2.42 3m1cA1 PRO 696 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 3m1cA1 PRO 696 HG2 0.18 0.03 0.04 -0.04 2.03 2.23 3m1cA1 PRO 696 HG3 0.07 0.20 0.01 -0.04 2.03 2.28 3m1cA1 PRO 696 HD2 0.10 0.10 0.09 -0.04 3.68 3.92 3m1cA1 PRO 696 HD3 0.03 0.19 -0.40 -0.04 3.65 3.42 3m1cA1 LEU 697 H -0.12 0.13 0.13 -0.55 8.37 7.95 3m1cA1 LEU 697 HA 0.16 0.31 0.98 -0.75 4.35 5.04 3m1cA1 LEU 697 HB2 -0.21 -0.09 0.05 -0.04 1.64 1.35 3m1cA1 LEU 697 HB3 -0.15 -0.03 -0.09 -0.04 1.64 1.33 3m1cA1 LEU 697 HG 0.06 0.12 -0.20 -0.04 1.64 1.57 3m1cA1 LEU 697 HD13 -0.08 -0.01 -0.28 -0.04 0.93 0.52 3m1cA1 LEU 697 HD23 0.11 0.03 -0.04 -0.04 0.89 0.95 3m1cA1 PHE 698 H 0.24 0.62 0.31 -0.55 8.34 8.95 3m1cA1 PHE 698 HA 0.01 0.13 1.00 -0.75 4.62 5.01 3m1cA1 PHE 698 HB2 0.02 -0.02 -0.15 -0.04 3.15 2.96 3m1cA1 PHE 698 HB3 0.04 0.03 -0.11 -0.04 3.06 2.98 3m1cA1 PHE 698 HD2 0.04 0.06 -0.40 -0.04 7.28 6.93 3m1cA1 PHE 698 HE2 0.03 0.04 -0.20 -0.04 7.38 7.21 3m1cA1 PHE 698 HZ 0.02 -0.02 -0.08 -0.04 7.32 7.19 3m1cA1 ILE 699 H 0.17 0.59 0.29 -0.55 8.25 8.76 3m1cA1 ILE 699 HA 0.15 0.34 1.11 -0.75 4.18 5.02 3m1cA1 ILE 699 HB 0.11 -0.07 0.10 -0.04 1.89 1.99 3m1cA1 ILE 699 HG12 -0.01 0.10 -0.22 -0.04 1.49 1.32 3m1cA1 ILE 699 HG13 -0.07 -0.08 -0.25 -0.04 1.21 0.77 3m1cA1 ILE 699 HG23 0.11 0.01 -0.14 -0.04 0.93 0.87 3m1cA1 ILE 699 HD13 -0.14 -0.01 -0.14 -0.04 0.88 0.55 3m1cA1 THR 700 H 0.22 0.67 0.39 -0.55 8.28 9.01 3m1cA1 THR 700 HA 0.26 0.30 1.22 -0.75 4.39 5.41 3m1cA1 THR 700 HB 0.11 -0.00 0.11 -0.04 4.32 4.49 3m1cA1 THR 700 HG23 0.06 0.01 -0.24 -0.04 1.22 1.01 3m1cA1 TYR 701 H 0.26 0.91 0.32 -0.55 8.29 9.23 3m1cA1 TYR 701 HA -0.25 0.22 1.03 -0.75 4.56 4.81 3m1cA1 TYR 701 HB2 -0.07 0.01 0.06 -0.04 3.06 3.02 3m1cA1 TYR 701 HB3 0.04 -0.10 0.32 -0.04 2.98 3.20 3m1cA1 TYR 701 HD2 -0.68 -0.06 -0.08 -0.04 7.15 6.29 3m1cA1 TYR 701 HE2 -0.12 0.01 -0.18 -0.04 6.85 6.52 3m1cA1 LEU 702 H -0.26 0.86 0.43 -0.55 8.37 8.86 3m1cA1 LEU 702 HA -0.14 0.04 0.71 -0.75 4.35 4.21 3m1cA1 LEU 702 HB2 -0.10 0.04 0.16 -0.04 1.64 1.70 3m1cA1 LEU 702 HB3 -0.09 0.14 0.03 -0.04 1.64 1.68 3m1cA1 LEU 702 HG -0.01 -0.06 -0.19 -0.04 1.64 1.34 3m1cA1 LEU 702 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 3m1cA1 LEU 702 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 3m1cA1 THR 703 H -0.13 0.31 0.30 -0.55 8.28 8.20 3m1cA1 THR 703 HA -0.18 0.27 0.64 -0.75 4.39 4.36 3m1cA1 THR 703 HB -0.13 0.01 0.05 -0.04 4.32 4.21 3m1cA1 THR 703 HG23 -0.36 0.05 -0.34 -0.04 1.22 0.52 3m1cA1 ALA 704 H -0.06 0.18 0.05 -0.55 8.40 8.03 3m1cA1 ALA 704 HA -0.03 0.14 0.07 -0.75 4.34 3.76 3m1cA1 ALA 704 HB3 -0.02 -0.02 0.16 -0.04 1.41 1.50 3m1cA1 THR 705 H -0.03 0.67 0.30 -0.55 8.28 8.68 3m1cA1 THR 705 HA 0.03 0.00 0.54 -0.75 4.39 4.21 3m1cA1 THR 705 HB 0.01 0.10 -0.44 -0.04 4.32 3.95 3m1cA1 THR 705 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 3m1cA1 CYS 706 H 0.01 0.10 0.17 -0.55 8.50 8.24 3m1cA1 CYS 706 HA -0.06 0.24 0.79 -0.75 4.58 4.80 3m1cA1 CYS 706 HB2 -0.03 -0.03 0.03 -0.04 2.97 2.89 3m1cA1 CYS 706 HB3 -0.08 0.05 0.13 -0.04 2.97 3.02 3m1cA1 GLU 707 H -0.01 -0.06 -0.06 -0.55 8.60 7.92 3m1cA1 GLU 707 HA -0.10 0.14 0.57 -0.75 4.29 4.15 3m1cA1 GLU 707 HB2 0.02 -0.05 0.06 -0.04 2.09 2.08 3m1cA1 GLU 707 HB3 -0.14 0.08 -0.06 -0.04 1.99 1.83 3m1cA1 GLU 707 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 3m1cA1 GLU 707 HG3 0.02 -0.09 0.02 -0.04 2.34 2.25 3m1cA1 GLY 708 H -0.29 0.23 0.24 -0.55 8.43 8.06 3m1cA1 GLY 708 HA2 -0.14 0.15 0.54 -0.51 4.01 4.05 3m1cA1 GLY 708 HA3 -0.14 0.21 0.20 -0.51 4.01 3.76 3m1cA1 HIS 709 H -0.02 0.50 0.09 -0.55 8.41 8.43 3m1cA1 HIS 709 HA -0.02 0.08 0.71 -0.75 4.63 4.64 3m1cA1 HIS 709 HB2 -0.04 -0.04 0.01 -0.04 3.26 3.15 3m1cA1 HIS 709 HB3 -0.03 0.08 0.09 -0.04 3.20 3.29 3m1cA1 HIS 709 HD2 -0.00 -0.01 0.03 -0.04 6.97 6.95 3m1cA1 HIS 709 HE1 0.02 -0.03 -0.17 -0.04 7.75 7.53 3m1cA1 ALA 710 H 0.03 0.08 0.15 -0.55 8.40 8.11 3m1cA1 ALA 710 HA -0.04 0.36 0.94 -0.75 4.34 4.84 3m1cA1 ALA 710 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 3m1cA1 ARG 711 H -0.17 0.55 0.34 -0.55 8.46 8.62 3m1cA1 ARG 711 HA -0.05 0.05 0.64 -0.75 4.34 4.22 3m1cA1 ARG 711 HB2 -0.83 0.02 -0.08 -0.04 1.90 0.97 3m1cA1 ARG 711 HB3 -0.06 0.02 0.07 -0.04 1.80 1.79 3m1cA1 ARG 711 HG2 -0.13 0.07 -0.99 -0.04 1.67 0.58 3m1cA1 ARG 711 HG3 -0.27 -0.01 -0.19 -0.04 1.67 1.16 3m1cA1 ARG 711 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 3m1cA1 ARG 711 HD3 -0.04 0.03 0.07 -0.04 3.22 3.24 3m1cA1 GLU 712 H 0.04 0.10 0.15 -0.55 8.60 8.34 3m1cA1 GLU 712 HA 0.09 0.14 0.81 -0.75 4.29 4.58 3m1cA1 GLU 712 HB2 0.06 -0.03 0.10 -0.04 2.09 2.18 3m1cA1 GLU 712 HB3 0.07 0.05 -0.05 -0.04 1.99 2.03 3m1cA1 GLU 712 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 3m1cA1 GLU 712 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.29 3m1cA1 ILE 713 H 0.12 0.15 0.13 -0.55 8.25 8.10 3m1cA1 ILE 713 HA 0.16 0.28 0.89 -0.75 4.18 4.76 3m1cA1 ILE 713 HB 0.06 -0.06 0.12 -0.04 1.89 1.97 3m1cA1 ILE 713 HG12 0.24 0.08 -0.16 -0.04 1.49 1.60 3m1cA1 ILE 713 HG13 0.13 -0.01 -0.03 -0.04 1.21 1.27 3m1cA1 ILE 713 HG23 0.00 0.07 -0.36 -0.04 0.93 0.60 3m1cA1 ILE 713 HD13 -0.07 -0.01 -0.18 -0.04 0.88 0.57 3m1cA1 GLU 714 H 0.10 0.25 0.20 -0.55 8.60 8.61 3m1cA1 GLU 714 HA 0.08 0.10 0.53 -0.75 4.29 4.23 3m1cA1 GLU 714 HB2 0.07 0.01 0.16 -0.04 2.09 2.29 3m1cA1 GLU 714 HB3 0.05 0.05 -0.05 -0.04 1.99 1.99 3m1cA1 GLU 714 HG2 0.03 -0.01 0.03 -0.04 2.34 2.36 3m1cA1 GLU 714 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 3m1cA1 PRO 715 HA -0.01 0.12 0.74 -0.51 4.44 4.79 3m1cA1 PRO 715 HB2 -0.07 -0.00 0.05 -0.04 2.28 2.21 3m1cA1 PRO 715 HB3 -0.26 0.03 0.18 -0.04 2.02 1.92 3m1cA1 PRO 715 HG2 -0.00 0.01 0.12 -0.04 2.03 2.12 3m1cA1 PRO 715 HG3 0.06 0.09 0.14 -0.04 2.03 2.27 3m1cA1 PRO 715 HD2 0.02 0.08 0.26 -0.04 3.68 3.99 3m1cA1 PRO 715 HD3 0.06 0.14 0.33 -0.04 3.65 4.14 3m1cA1 LYS 716 H -0.03 0.51 0.41 -0.55 8.42 8.75 3m1cA1 LYS 716 HA 0.00 0.12 0.75 -0.75 4.32 4.44 3m1cA1 LYS 716 HB2 0.07 -0.07 -0.11 -0.04 1.87 1.72 3m1cA1 LYS 716 HB3 0.05 0.07 -0.01 -0.04 1.79 1.86 3m1cA1 LYS 716 HG2 0.03 0.40 -0.27 -0.04 1.46 1.57 3m1cA1 LYS 716 HG3 0.06 -0.03 -0.25 -0.04 1.46 1.20 3m1cA1 LYS 716 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 3m1cA1 LYS 716 HD3 0.03 0.02 0.05 -0.04 1.68 1.73 3m1cA1 LYS 716 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3m1cA1 LYS 716 HE3 0.00 -0.03 0.01 -0.04 2.99 2.94 3m1cA1 ARG 717 H 0.02 0.23 0.20 -0.55 8.46 8.34 3m1cA1 ARG 717 HA 0.04 0.12 0.81 -0.75 4.34 4.55 3m1cA1 ARG 717 HB2 0.00 0.00 0.06 -0.04 1.90 1.92 3m1cA1 ARG 717 HB3 0.01 0.11 0.11 -0.04 1.80 1.98 3m1cA1 ARG 717 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 3m1cA1 ARG 717 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 3m1cA1 ARG 717 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 3m1cA1 ARG 717 HD3 -0.01 0.08 0.03 -0.04 3.22 3.27 3m1cA1 LEU 718 H 0.04 0.16 0.11 -0.55 8.37 8.13 3m1cA1 LEU 718 HA 0.04 0.20 0.89 -0.75 4.35 4.72 3m1cA1 LEU 718 HB2 0.05 0.20 0.06 -0.04 1.64 1.91 3m1cA1 LEU 718 HB3 0.04 -0.16 0.14 -0.04 1.64 1.62 3m1cA1 LEU 718 HG 0.06 0.04 -0.12 -0.04 1.64 1.58 3m1cA1 LEU 718 HD13 0.08 0.00 -0.25 -0.04 0.93 0.71 3m1cA1 LEU 718 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.89 3m1cA1 VAL 719 H 0.03 0.07 0.08 -0.55 8.24 7.86 3m1cA1 VAL 719 HA 0.01 0.02 0.26 -0.75 4.13 3.67 3m1cA1 ARG 725 HA 0.01 -0.01 0.18 -0.75 4.34 3.76 3m1cA1 ARG 725 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 3m1cA1 ARG 725 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.73 3m1cA1 ARG 725 HG2 0.00 -0.05 -0.08 -0.04 1.67 1.50 3m1cA1 ARG 725 HG3 0.00 0.00 0.06 -0.04 1.67 1.70 3m1cA1 ARG 725 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 3m1cA1 ARG 725 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 3m1cA1 ASP 726 H 0.01 0.25 0.09 -0.55 8.40 8.20 3m1cA1 ASP 726 HA 0.02 0.03 0.84 -0.75 4.63 4.76 3m1cA1 ASP 726 HB2 0.02 0.00 0.08 -0.04 2.71 2.77 3m1cA1 ASP 726 HB3 0.02 0.06 0.19 -0.04 2.70 2.92 3m1cA1 LEU 727 H 0.03 0.14 0.16 -0.55 8.37 8.15 3m1cA1 LEU 727 HA 0.03 0.21 0.57 -0.75 4.35 4.41 3m1cA1 LEU 727 HB2 0.04 -0.05 0.03 -0.04 1.64 1.61 3m1cA1 LEU 727 HB3 0.05 0.05 0.10 -0.04 1.64 1.80 3m1cA1 LEU 727 HG 0.02 0.03 -0.04 -0.04 1.64 1.60 3m1cA1 LEU 727 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 3m1cA1 LEU 727 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 3m1cA1 GLY 728 H 0.05 -0.04 -0.11 -0.55 8.43 7.78 3m1cA1 GLY 728 HA2 0.07 0.01 0.24 -0.51 4.01 3.81 3m1cA1 GLY 728 HA3 0.09 0.17 0.41 -0.51 4.01 4.17 3m1cA1 LEU 729 H 0.06 -0.11 -0.04 -0.55 8.37 7.73 3m1cA1 LEU 729 HA 0.07 0.20 0.48 -0.75 4.35 4.34 3m1cA1 LEU 729 HB2 -0.00 -0.11 0.02 -0.04 1.64 1.50 3m1cA1 LEU 729 HB3 -0.05 0.05 -0.08 -0.04 1.64 1.52 3m1cA1 LEU 729 HG 0.06 -0.11 -0.20 -0.04 1.64 1.35 3m1cA1 LEU 729 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.81 3m1cA1 LEU 729 HD23 0.07 0.04 -0.19 -0.04 0.89 0.77 3m1cA1 VAL 730 H 0.04 -0.16 -0.07 -0.55 8.24 7.50 3m1cA1 VAL 730 HA 0.03 0.24 0.33 -0.75 4.13 3.98 3m1cA1 VAL 730 HB 0.05 -0.01 -0.04 -0.04 2.12 2.08 3m1cA1 VAL 730 HG13 0.04 0.01 -0.13 -0.04 0.97 0.86 3m1cA1 VAL 730 HG23 0.03 -0.05 -0.08 -0.04 0.95 0.81 3m1cA1 GLY 731 H 0.05 0.61 0.27 -0.55 8.43 8.81 3m1cA1 GLY 731 HA2 0.05 -0.00 0.39 -0.51 4.01 3.93 3m1cA1 GLY 731 HA3 0.06 0.04 0.58 -0.51 4.01 4.18 3m1cA1 ALA 732 H 0.01 0.49 -0.37 -0.55 8.40 7.98 3m1cA1 ALA 732 HA -0.03 0.15 0.65 -0.75 4.34 4.36 3m1cA1 ALA 732 HB3 -0.28 -0.03 -0.00 -0.04 1.41 1.06 3m1cA1 VAL 733 H -0.14 0.51 0.23 -0.55 8.24 8.29 3m1cA1 VAL 733 HA 0.04 0.16 1.03 -0.75 4.13 4.60 3m1cA1 VAL 733 HB -0.08 -0.01 0.03 -0.04 2.12 2.02 3m1cA1 VAL 733 HG13 -0.03 -0.00 -0.46 -0.04 0.97 0.43 3m1cA1 VAL 733 HG23 0.01 0.01 -0.29 -0.04 0.95 0.65 3m1cA1 PHE 734 H 0.22 0.80 0.26 -0.55 8.34 9.07 3m1cA1 PHE 734 HA -0.07 0.19 0.75 -0.75 4.62 4.74 3m1cA1 PHE 734 HB2 0.09 -0.05 0.01 -0.04 3.15 3.16 3m1cA1 PHE 734 HB3 0.17 -0.01 0.13 -0.04 3.06 3.31 3m1cA1 PHE 734 HD2 -0.10 -0.09 -0.21 -0.04 7.28 6.85 3m1cA1 PHE 734 HE2 -0.34 -0.03 -0.10 -0.04 7.38 6.87 3m1cA1 PHE 734 HZ 0.05 0.18 -0.01 -0.04 7.32 7.49 3m1cA1 LEU 735 H -0.44 0.52 0.27 -0.55 8.37 8.18 3m1cA1 LEU 735 HA -0.01 0.42 1.06 -0.75 4.35 5.06 3m1cA1 LEU 735 HB2 -0.12 0.02 -0.18 -0.04 1.64 1.31 3m1cA1 LEU 735 HB3 -0.15 -0.11 0.09 -0.04 1.64 1.43 3m1cA1 LEU 735 HG -0.10 -0.03 -0.14 -0.04 1.64 1.34 3m1cA1 LEU 735 HD13 0.06 -0.01 -0.37 -0.04 0.93 0.57 3m1cA1 LEU 735 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 3m1cA1 ARG 736 H 0.06 0.47 0.34 -0.55 8.46 8.77 3m1cA1 ARG 736 HA -0.09 0.41 1.13 -0.75 4.34 5.04 3m1cA1 ARG 736 HB2 0.22 0.06 -0.04 -0.04 1.90 2.10 3m1cA1 ARG 736 HB3 0.12 -0.19 0.16 -0.04 1.80 1.85 3m1cA1 ARG 736 HG2 0.02 -0.09 -0.23 -0.04 1.67 1.33 3m1cA1 ARG 736 HG3 0.02 0.09 -0.14 -0.04 1.67 1.60 3m1cA1 ARG 736 HD2 0.12 -0.05 -0.18 -0.04 3.22 3.07 3m1cA1 ARG 736 HD3 0.08 -0.02 -0.17 -0.04 3.22 3.07 3m1cA1 TYR 737 H -0.21 0.60 0.36 -0.55 8.29 8.48 3m1cA1 TYR 737 HA -0.02 0.14 1.09 -0.75 4.56 5.01 3m1cA1 TYR 737 HB2 -0.02 0.11 -0.02 -0.04 3.06 3.09 3m1cA1 TYR 737 HB3 -0.04 -0.05 -0.23 -0.04 2.98 2.62 3m1cA1 TYR 737 HD2 -0.07 0.16 -0.24 -0.04 7.15 6.95 3m1cA1 TYR 737 HE2 -0.11 0.03 -0.27 -0.04 6.85 6.45 3m1cA1 THR 738 H 0.10 0.56 0.31 -0.55 8.28 8.69 3m1cA1 THR 738 HA -0.10 0.29 0.86 -0.75 4.39 4.68 3m1cA1 THR 738 HB -0.03 0.08 0.22 -0.04 4.32 4.55 3m1cA1 THR 738 HG23 -0.04 0.06 -0.06 -0.04 1.22 1.13 3m1cA1 PRO 739 HA 0.07 0.33 0.76 -0.51 4.44 5.09 3m1cA1 PRO 739 HB2 -0.00 -0.06 0.05 -0.04 2.28 2.23 3m1cA1 PRO 739 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 3m1cA1 PRO 739 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 3m1cA1 PRO 739 HG3 -0.03 0.11 0.09 -0.04 2.03 2.16 3m1cA1 PRO 739 HD2 -0.04 0.13 0.27 -0.04 3.68 4.00 3m1cA1 PRO 739 HD3 -0.09 0.20 0.14 -0.04 3.65 3.86 3m1cA1 ALA 740 H 0.00 0.17 -0.06 -0.55 8.40 7.97 3m1cA1 ALA 740 HA 0.00 0.05 0.41 -0.75 4.34 4.06 3m1cA1 ALA 740 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.41 3m1cA1 GLY 741 H 0.07 0.21 -0.93 -0.55 8.43 7.23 3m1cA1 GLY 741 HA2 0.08 0.08 0.16 -0.51 4.01 3.81 3m1cA1 GLY 741 HA3 0.05 0.27 0.56 -0.51 4.01 4.38 3m1cA1 GLU 742 H 0.03 -0.09 -0.13 -0.55 8.60 7.86 3m1cA1 GLU 742 HA 0.06 0.20 0.67 -0.75 4.29 4.46 3m1cA1 GLU 742 HB2 -0.13 -0.04 -0.10 -0.04 2.09 1.77 3m1cA1 GLU 742 HB3 -0.11 -0.07 -0.01 -0.04 1.99 1.76 3m1cA1 GLU 742 HG2 -0.36 0.10 -0.37 -0.04 2.34 1.68 3m1cA1 GLU 742 HG3 -0.85 0.01 -0.12 -0.04 2.34 1.34 3m1cA1 VAL 743 H 0.20 0.20 0.09 -0.55 8.24 8.19 3m1cA1 VAL 743 HA 0.14 0.20 1.04 -0.75 4.13 4.75 3m1cA1 VAL 743 HB 0.18 -0.02 0.08 -0.04 2.12 2.31 3m1cA1 VAL 743 HG13 0.08 0.01 -0.25 -0.04 0.97 0.77 3m1cA1 VAL 743 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 3m1cA1 MET 744 H 0.09 0.83 0.34 -0.55 8.47 9.19 3m1cA1 MET 744 HA 0.07 0.03 0.52 -0.75 4.52 4.39 3m1cA1 MET 744 HB2 0.06 0.08 0.04 -0.04 2.15 2.28 3m1cA1 MET 744 HB3 0.05 -0.06 -0.02 -0.04 2.03 1.96 3m1cA1 MET 744 HG2 -0.05 -0.05 -0.17 -0.04 2.63 2.32 3m1cA1 MET 744 HG3 -0.00 0.03 -0.18 -0.04 2.56 2.36 3m1cA1 MET 744 HE3 0.00 0.04 -0.21 -0.04 2.10 1.90 3m1cA1 SER 745 H 0.10 0.27 0.25 -0.55 8.46 8.53 3m1cA1 SER 745 HA 0.09 0.18 0.68 -0.75 4.49 4.68 3m1cA1 SER 745 HB2 0.11 0.06 0.03 -0.04 3.95 4.10 3m1cA1 SER 745 HB3 0.10 0.03 -0.01 -0.04 3.93 4.01 3m1cA1 VAL 746 H 0.04 0.31 -0.04 -0.55 8.24 8.01 3m1cA1 VAL 746 HA 0.04 0.20 0.82 -0.75 4.13 4.43 3m1cA1 VAL 746 HB -0.03 0.06 0.04 -0.04 2.12 2.15 3m1cA1 VAL 746 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 3m1cA1 VAL 746 HG23 -0.00 0.00 -0.22 -0.04 0.95 0.69 3m1cA1 LEU 747 H 0.18 0.53 0.04 -0.55 8.37 8.56 3m1cA1 LEU 747 HA 0.10 0.09 0.51 -0.75 4.35 4.30 3m1cA1 LEU 747 HB2 0.07 -0.05 0.05 -0.04 1.64 1.67 3m1cA1 LEU 747 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.53 3m1cA1 LEU 747 HG 0.07 -0.11 -0.06 -0.04 1.64 1.50 3m1cA1 LEU 747 HD13 -0.55 0.01 -0.11 -0.04 0.93 0.24 3m1cA1 LEU 747 HD23 0.21 0.01 -0.03 -0.04 0.89 1.04 3m1cA1 LEU 748 H 0.11 0.15 0.18 -0.55 8.37 8.27 3m1cA1 LEU 748 HA 0.06 0.16 0.60 -0.75 4.35 4.42 3m1cA1 LEU 748 HB2 -0.10 0.12 0.00 -0.04 1.64 1.62 3m1cA1 LEU 748 HB3 -0.18 -0.08 0.11 -0.04 1.64 1.45 3m1cA1 LEU 748 HG 0.06 -0.11 -0.50 -0.04 1.64 1.05 3m1cA1 LEU 748 HD13 0.00 0.05 -0.12 -0.04 0.93 0.82 3m1cA1 LEU 748 HD23 -0.11 -0.02 -0.09 -0.04 0.89 0.63 3m1cA1 VAL 749 H 0.09 0.82 0.27 -0.55 8.24 8.87 3m1cA1 VAL 749 HA 0.17 -0.02 0.44 -0.75 4.13 3.97 3m1cA1 VAL 749 HB 0.02 0.15 0.14 -0.04 2.12 2.39 3m1cA1 VAL 749 HG13 -0.00 -0.06 -0.38 -0.04 0.97 0.48 3m1cA1 VAL 749 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 3m1cA1 ASP 750 H 0.18 0.17 0.20 -0.55 8.40 8.41 3m1cA1 ASP 750 HA 0.11 0.10 -0.01 -0.75 4.63 4.08 3m1cA1 ASP 750 HB2 0.47 0.17 0.08 -0.04 2.71 3.39 3m1cA1 ASP 750 HB3 0.16 -0.18 0.15 -0.04 2.70 2.78 3m1cA1 THR 751 H 0.07 0.03 0.11 -0.55 8.28 7.94 3m1cA1 THR 751 HA 0.04 0.30 0.88 -0.75 4.39 4.86 3m1cA1 THR 751 HB 0.03 -0.08 0.19 -0.04 4.32 4.42 3m1cA1 THR 751 HG23 0.05 0.06 -0.08 -0.04 1.22 1.21 3m1cA1 ASP 752 H 0.02 0.23 0.17 -0.55 8.40 8.27 3m1cA1 ASP 752 HA 0.01 0.11 0.51 -0.75 4.63 4.51 3m1cA1 ASP 752 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 3m1cA1 ASP 752 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 3m1cA1 ALA 753 H 0.01 0.13 -0.02 -0.55 8.40 7.98 3m1cA1 ALA 753 HA -0.01 0.10 0.41 -0.75 4.34 4.09 3m1cA1 ALA 753 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 3m1cA1 THR 754 H 0.01 0.03 -0.44 -0.55 8.28 7.32 3m1cA1 THR 754 HA 0.00 0.13 0.39 -0.75 4.39 4.17 3m1cA1 THR 754 HB 0.05 0.10 -0.09 -0.04 4.32 4.34 3m1cA1 THR 754 HG23 0.19 0.05 0.01 -0.04 1.22 1.42 3m1cA1 GLN 755 H -0.02 0.18 -0.37 -0.55 8.47 7.71 3m1cA1 GLN 755 HA -0.09 0.12 0.49 -0.75 4.36 4.13 3m1cA1 GLN 755 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.13 3m1cA1 GLN 755 HB3 -0.01 0.13 0.21 -0.04 2.02 2.31 3m1cA1 GLN 755 HG2 -0.02 0.08 -0.20 -0.04 2.40 2.22 3m1cA1 GLN 755 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 3m1cA1 GLN 755 HE21 0.02 -0.03 0.08 -0.04 6.97 7.00 3m1cA1 GLN 755 HE22 0.01 0.09 0.09 -0.04 7.69 7.84 3m1cA1 GLN 756 H -0.03 0.43 -0.13 -0.55 8.47 8.19 3m1cA1 GLN 756 HA -0.02 0.07 0.64 -0.75 4.36 4.29 3m1cA1 GLN 756 HB2 -0.02 0.09 0.14 -0.04 2.15 2.32 3m1cA1 GLN 756 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 3m1cA1 GLN 756 HG2 -0.01 0.13 0.02 -0.04 2.40 2.50 3m1cA1 GLN 756 HG3 -0.01 -0.02 -0.01 -0.04 2.39 2.32 3m1cA1 GLN 756 HE21 0.00 0.35 0.03 -0.04 6.97 7.31 3m1cA1 GLN 756 HE22 0.00 -0.10 -0.05 -0.04 7.69 7.51 3m1cA1 GLN 757 H -0.05 0.60 0.07 -0.55 8.47 8.54 3m1cA1 GLN 757 HA -0.02 0.03 0.42 -0.75 4.36 4.04 3m1cA1 GLN 757 HB2 -0.02 0.06 0.15 -0.04 2.15 2.29 3m1cA1 GLN 757 HB3 -0.09 0.08 0.04 -0.04 2.02 2.01 3m1cA1 GLN 757 HG2 0.05 -0.00 0.07 -0.04 2.40 2.48 3m1cA1 GLN 757 HG3 0.01 -0.00 0.09 -0.04 2.39 2.45 3m1cA1 GLN 757 HE21 0.01 0.18 0.08 -0.04 6.97 7.21 3m1cA1 GLN 757 HE22 0.16 -0.12 0.09 -0.04 7.69 7.78 3m1cA1 LEU 758 H -0.14 -0.03 -1.33 -0.55 8.37 6.33 3m1cA1 LEU 758 HA -0.16 0.17 0.65 -0.75 4.35 4.26 3m1cA1 LEU 758 HB2 -0.34 0.12 0.02 -0.04 1.64 1.40 3m1cA1 LEU 758 HB3 -0.20 -0.03 -0.13 -0.04 1.64 1.23 3m1cA1 LEU 758 HG -1.50 0.01 -0.11 -0.04 1.64 -0.00 3m1cA1 LEU 758 HD13 -0.30 -0.02 -0.11 -0.04 0.93 0.47 3m1cA1 LEU 758 HD23 -0.88 0.00 -0.02 -0.04 0.89 -0.05 3m1cA1 ALA 759 H -0.03 0.20 0.07 -0.55 8.40 8.10 3m1cA1 ALA 759 HA 0.04 0.01 0.42 -0.75 4.34 4.06 3m1cA1 ALA 759 HB3 0.00 -0.02 0.12 -0.04 1.41 1.48 3m1cA1 GLN 760 H 0.02 0.32 -0.25 -0.55 8.47 8.01 3m1cA1 GLN 760 HA -0.00 0.03 0.49 -0.75 4.36 4.12 3m1cA1 GLN 760 HB2 0.01 0.13 0.02 -0.04 2.15 2.26 3m1cA1 GLN 760 HB3 -0.01 -0.05 -0.06 -0.04 2.02 1.86 3m1cA1 GLN 760 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.28 3m1cA1 GLN 760 HG3 -0.00 -0.01 -0.04 -0.04 2.39 2.30 3m1cA1 GLN 760 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.85 3m1cA1 GLN 760 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 3m1cA1 GLY 761 H 0.10 0.15 -0.31 -0.55 8.43 7.82 3m1cA1 GLY 761 HA2 -0.40 0.03 0.21 -0.51 4.01 3.34 3m1cA1 GLY 761 HA3 -0.20 0.18 0.77 -0.51 4.01 4.25 3m1cA1 PRO 762 HA -0.05 0.13 0.64 -0.51 4.44 4.64 3m1cA1 PRO 762 HB2 -0.13 -0.02 0.17 -0.04 2.28 2.27 3m1cA1 PRO 762 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 3m1cA1 PRO 762 HG2 -0.31 0.16 0.18 -0.04 2.03 2.02 3m1cA1 PRO 762 HG3 -1.05 0.00 -0.01 -0.04 2.03 0.93 3m1cA1 PRO 762 HD2 -0.29 0.05 0.08 -0.04 3.68 3.48 3m1cA1 PRO 762 HD3 -0.66 0.02 0.13 -0.04 3.65 3.10 3m1cA1 VAL 763 H -0.03 0.26 -0.06 -0.55 8.24 7.86 3m1cA1 VAL 763 HA -0.05 -0.01 0.27 -0.75 4.13 3.59 3m1cA1 VAL 763 HB -0.01 -0.01 -0.00 -0.04 2.12 2.05 3m1cA1 VAL 763 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.85 3m1cA1 VAL 763 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 3m1cA1 ALA 764 H -0.03 0.08 0.16 -0.55 8.40 8.05 3m1cA1 ALA 764 HA -0.02 0.11 0.61 -0.75 4.34 4.29 3m1cA1 ALA 764 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 3m1cA1 GLY 765 H -0.01 0.18 0.12 -0.55 8.43 8.16 3m1cA1 GLY 765 HA2 -0.01 0.00 0.30 -0.51 4.01 3.79 3m1cA1 GLY 765 HA3 -0.01 0.09 0.54 -0.51 4.01 4.12 3m1cA1 THR 766 H -0.01 0.32 -0.47 -0.55 8.28 7.58 3m1cA1 THR 766 HA -0.01 0.19 0.65 -0.75 4.39 4.46 3m1cA1 THR 766 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 3m1cA1 THR 766 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.11 3m1cA1 PRO 767 HA -0.00 0.05 0.36 -0.51 4.44 4.34 3m1cA1 PRO 767 HB2 -0.04 0.05 0.19 -0.04 2.28 2.44 3m1cA1 PRO 767 HB3 -0.02 0.03 0.07 -0.04 2.02 2.05 3m1cA1 PRO 767 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 3m1cA1 PRO 767 HG3 -0.01 -0.03 -0.04 -0.04 2.03 1.91 3m1cA1 PRO 767 HD2 -0.02 0.13 -0.01 -0.04 3.68 3.73 3m1cA1 PRO 767 HD3 -0.01 0.11 -0.69 -0.04 3.65 3.02 3m1cA1 ASN 768 H 0.03 0.35 0.38 -0.55 8.53 8.73 3m1cA1 ASN 768 HA -0.03 0.16 0.53 -0.75 4.76 4.66 3m1cA1 ASN 768 HB2 0.15 -0.12 0.09 -0.04 2.88 2.96 3m1cA1 ASN 768 HB3 0.20 -0.05 0.20 -0.04 2.79 3.10 3m1cA1 ASN 768 HD21 0.10 0.05 0.16 -0.04 7.03 7.29 3m1cA1 ASN 768 HD22 0.24 -0.06 0.05 -0.04 7.74 7.92 3m1cA1 VAL 769 H -0.24 0.20 0.17 -0.55 8.24 7.82 3m1cA1 VAL 769 HA -0.24 0.19 0.69 -0.75 4.13 4.01 3m1cA1 VAL 769 HB -0.68 -0.06 0.05 -0.04 2.12 1.39 3m1cA1 VAL 769 HG13 -0.29 -0.01 0.07 -0.04 0.97 0.70 3m1cA1 VAL 769 HG23 -0.66 0.03 0.05 -0.04 0.95 0.33 3m1cA1 PHE 770 H -0.05 -0.06 -0.31 -0.55 8.34 7.36 3m1cA1 PHE 770 HA -0.56 0.15 0.52 -0.75 4.62 3.98 3m1cA1 PHE 770 HB2 -0.17 0.01 -0.00 -0.04 3.15 2.95 3m1cA1 PHE 770 HB3 -0.69 0.03 0.03 -0.04 3.06 2.38 3m1cA1 PHE 770 HD2 -1.45 0.00 -0.04 -0.04 7.28 5.76 3m1cA1 PHE 770 HE2 -0.29 -0.03 -0.08 -0.04 7.38 6.94 3m1cA1 PHE 770 HZ -0.15 -0.05 -0.14 -0.04 7.32 6.94 3m1cA1 SER 771 H 0.05 0.20 -0.37 -0.55 8.46 7.79 3m1cA1 SER 771 HA 0.23 0.27 0.92 -0.75 4.49 5.16 3m1cA1 SER 771 HB2 0.07 0.04 -0.06 -0.04 3.95 3.95 3m1cA1 SER 771 HB3 0.14 0.05 -0.01 -0.04 3.93 4.06 3m1cA1 SER 772 H 0.10 0.33 0.12 -0.55 8.46 8.46 3m1cA1 SER 772 HA 0.03 0.18 0.63 -0.75 4.49 4.58 3m1cA1 SER 772 HB2 0.06 0.06 -0.18 -0.04 3.95 3.86 3m1cA1 SER 772 HB3 0.04 0.15 -0.03 -0.04 3.93 4.05 3m1cA1 ASP 773 H 0.01 0.14 0.09 -0.55 8.40 8.10 3m1cA1 ASP 773 HA 0.01 0.19 0.66 -0.75 4.63 4.73 3m1cA1 ASP 773 HB2 0.00 -0.01 0.03 -0.04 2.71 2.69 3m1cA1 ASP 773 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 3m1cA1 VAL 774 H 0.01 -0.02 -0.21 -0.55 8.24 7.47 3m1cA1 VAL 774 HA -0.01 0.22 0.82 -0.75 4.13 4.40 3m1cA1 VAL 774 HB -0.01 -0.05 -0.00 -0.04 2.12 2.02 3m1cA1 VAL 774 HG13 -0.03 0.04 -0.17 -0.04 0.97 0.77 3m1cA1 VAL 774 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.79 3m1cA1 PRO 775 HA -0.02 0.63 0.54 -0.51 4.44 5.08 3m1cA1 PRO 775 HB2 -0.03 -0.10 0.15 -0.04 2.28 2.25 3m1cA1 PRO 775 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.02 3m1cA1 PRO 775 HG2 -0.02 -0.06 0.07 -0.04 2.03 1.99 3m1cA1 PRO 775 HG3 -0.01 0.09 -0.10 -0.04 2.03 1.96 3m1cA1 PRO 775 HD2 -0.02 -0.01 0.20 -0.04 3.68 3.82 3m1cA1 PRO 775 HD3 -0.01 0.33 0.21 -0.04 3.65 4.14 3m1cA1 SER 776 H -0.05 0.40 0.44 -0.55 8.46 8.70 3m1cA1 SER 776 HA -0.18 0.05 0.80 -0.75 4.49 4.41 3m1cA1 SER 776 HB2 -0.12 -0.05 -0.11 -0.04 3.95 3.63 3m1cA1 SER 776 HB3 -0.06 0.00 -0.46 -0.04 3.93 3.37 3m1cA1 VAL 777 H -0.59 0.79 0.41 -0.55 8.24 8.30 3m1cA1 VAL 777 HA -0.17 0.14 1.07 -0.75 4.13 4.41 3m1cA1 VAL 777 HB -1.32 0.02 0.06 -0.04 2.12 0.83 3m1cA1 VAL 777 HG13 -0.34 -0.01 -0.15 -0.04 0.97 0.42 3m1cA1 VAL 777 HG23 -0.27 0.01 -0.10 -0.04 0.95 0.56 3m1cA1 ALA 778 H -0.04 0.13 0.09 -0.55 8.40 8.04 3m1cA1 ALA 778 HA -0.27 0.30 1.04 -0.75 4.34 4.66 3m1cA1 ALA 778 HB3 -0.05 0.05 -0.06 -0.04 1.41 1.31 3m1cA1 LEU 779 H -0.33 0.82 0.43 -0.55 8.37 8.73 3m1cA1 LEU 779 HA -0.10 0.23 1.10 -0.75 4.35 4.83 3m1cA1 LEU 779 HB2 -0.17 -0.01 0.11 -0.04 1.64 1.53 3m1cA1 LEU 779 HB3 -0.18 0.01 0.01 -0.04 1.64 1.45 3m1cA1 LEU 779 HG 0.12 0.01 -0.21 -0.04 1.64 1.51 3m1cA1 LEU 779 HD13 -0.13 -0.01 -0.14 -0.04 0.93 0.61 3m1cA1 LEU 779 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.66 3m1cA1 LEU 780 H -0.14 0.55 0.24 -0.55 8.37 8.47 3m1cA1 LEU 780 HA -0.24 0.24 0.74 -0.75 4.35 4.33 3m1cA1 LEU 780 HB2 -0.16 -0.03 -0.13 -0.04 1.64 1.28 3m1cA1 LEU 780 HB3 -0.22 -0.08 0.05 -0.04 1.64 1.34 3m1cA1 LEU 780 HG -0.69 0.01 -0.23 -0.04 1.64 0.70 3m1cA1 LEU 780 HD13 -0.11 0.04 -0.21 -0.04 0.93 0.61 3m1cA1 LEU 780 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 3m1cA1 LEU 781 H -0.26 0.97 0.25 -0.55 8.37 8.79 3m1cA1 LEU 781 HA -0.27 0.15 1.00 -0.75 4.35 4.48 3m1cA1 LEU 781 HB2 -0.44 -0.02 0.12 -0.04 1.64 1.26 3m1cA1 LEU 781 HB3 -1.24 0.04 -0.04 -0.04 1.64 0.36 3m1cA1 LEU 781 HG -0.33 0.08 -0.09 -0.04 1.64 1.25 3m1cA1 LEU 781 HD13 -0.69 0.00 -0.12 -0.04 0.93 0.08 3m1cA1 LEU 781 HD23 -0.32 -0.07 -0.33 -0.04 0.89 0.13 3m1cA1 PHE 782 H 0.20 0.67 0.24 -0.55 8.34 8.89 3m1cA1 PHE 782 HA 0.03 0.13 0.53 -0.75 4.62 4.56 3m1cA1 PHE 782 HB2 -0.00 0.00 0.12 -0.04 3.15 3.23 3m1cA1 PHE 782 HB3 0.02 -0.09 0.04 -0.04 3.06 2.99 3m1cA1 PHE 782 HD2 -0.01 0.16 -0.01 -0.04 7.28 7.38 3m1cA1 PHE 782 HE2 -0.01 0.02 -0.12 -0.04 7.38 7.24 3m1cA1 PHE 782 HZ -0.00 -0.03 -0.12 -0.04 7.32 7.13 3m1cA1 PRO 783 HA 0.22 0.13 0.28 -0.51 4.44 4.56 3m1cA1 PRO 783 HB2 0.14 -0.06 -0.04 -0.04 2.28 2.28 3m1cA1 PRO 783 HB3 0.14 0.09 0.04 -0.04 2.02 2.25 3m1cA1 PRO 783 HG2 0.13 0.04 -0.02 -0.04 2.03 2.14 3m1cA1 PRO 783 HG3 0.11 0.36 -0.22 -0.04 2.03 2.24 3m1cA1 PRO 783 HD2 0.30 0.07 0.13 -0.04 3.68 4.14 3m1cA1 PRO 783 HD3 0.11 0.13 0.08 -0.04 3.65 3.94 3m1cA1 ASN 784 H 0.14 0.03 -0.52 -0.55 8.53 7.64 3m1cA1 ASN 784 HA 0.07 0.22 0.58 -0.75 4.76 4.87 3m1cA1 ASN 784 HB2 0.01 0.01 0.12 -0.04 2.88 2.97 3m1cA1 ASN 784 HB3 0.04 0.01 -0.02 -0.04 2.79 2.78 3m1cA1 ASN 784 HD21 -0.14 0.01 -0.04 -0.04 7.03 6.82 3m1cA1 ASN 784 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 3m1cA1 GLY 785 H -0.30 0.48 -0.39 -0.55 8.43 7.67 3m1cA1 GLY 785 HA2 -1.83 0.05 0.22 -0.51 4.01 1.95 3m1cA1 GLY 785 HA3 -0.90 0.15 0.65 -0.51 4.01 3.40 3m1cA1 THR 786 H -0.02 0.01 -0.31 -0.55 8.28 7.41 3m1cA1 THR 786 HA 0.18 0.18 0.79 -0.75 4.39 4.79 3m1cA1 THR 786 HB 0.03 0.04 -0.12 -0.04 4.32 4.23 3m1cA1 THR 786 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 3m1cA1 VAL 787 H -0.18 0.22 0.16 -0.55 8.24 7.90 3m1cA1 VAL 787 HA -0.12 0.29 1.09 -0.75 4.13 4.64 3m1cA1 VAL 787 HB -1.39 -0.02 0.07 -0.04 2.12 0.73 3m1cA1 VAL 787 HG13 -0.31 -0.01 -0.19 -0.04 0.97 0.43 3m1cA1 VAL 787 HG23 -0.38 0.02 -0.20 -0.04 0.95 0.34 3m1cA1 ILE 788 H -0.01 0.50 0.30 -0.55 8.25 8.49 3m1cA1 ILE 788 HA 0.05 0.28 1.01 -0.75 4.18 4.77 3m1cA1 ILE 788 HB 0.10 -0.02 0.04 -0.04 1.89 1.98 3m1cA1 ILE 788 HG12 0.24 0.11 0.04 -0.04 1.49 1.84 3m1cA1 ILE 788 HG13 0.06 -0.11 -0.25 -0.04 1.21 0.86 3m1cA1 ILE 788 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.82 3m1cA1 ILE 788 HD13 0.25 -0.01 -0.16 -0.04 0.88 0.92 3m1cA1 HIS 789 H 0.13 0.45 0.21 -0.55 8.41 8.65 3m1cA1 HIS 789 HA -0.02 0.27 0.81 -0.75 4.63 4.94 3m1cA1 HIS 789 HB2 0.02 0.06 -0.18 -0.04 3.26 3.11 3m1cA1 HIS 789 HB3 0.02 -0.07 -0.02 -0.04 3.20 3.09 3m1cA1 HIS 789 HD2 -0.00 0.16 -0.32 -0.04 6.97 6.77 3m1cA1 HIS 789 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 3m1cA1 LEU 790 H 0.10 0.49 0.09 -0.55 8.37 8.50 3m1cA1 LEU 790 HA 0.09 0.16 0.52 -0.75 4.35 4.37 3m1cA1 LEU 790 HB2 0.04 0.06 -0.04 -0.04 1.64 1.66 3m1cA1 LEU 790 HB3 0.29 -0.06 0.11 -0.04 1.64 1.94 3m1cA1 LEU 790 HG -0.00 -0.04 -0.23 -0.04 1.64 1.32 3m1cA1 LEU 790 HD13 -0.09 0.03 -0.16 -0.04 0.93 0.67 3m1cA1 LEU 790 HD23 0.11 0.02 -0.13 -0.04 0.89 0.85 3m1cA1 LEU 791 H -0.11 0.50 0.39 -0.55 8.37 8.60 3m1cA1 LEU 791 HA -0.15 -0.00 0.34 -0.75 4.35 3.79 3m1cA1 LEU 791 HB2 -0.08 0.04 0.14 -0.04 1.64 1.71 3m1cA1 LEU 791 HB3 -0.09 0.01 -0.01 -0.04 1.64 1.51 3m1cA1 LEU 791 HG -0.39 0.05 0.21 -0.04 1.64 1.46 3m1cA1 LEU 791 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 3m1cA1 LEU 791 HD23 -0.34 -0.01 0.06 -0.04 0.89 0.56 3m1cA1 ALA 792 H 0.05 0.09 -0.27 -0.55 8.40 7.72 3m1cA1 ALA 792 HA -0.07 0.05 0.35 -0.75 4.34 3.92 3m1cA1 ALA 792 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 3m1cA1 PHE 793 H 0.29 0.65 -0.10 -0.55 8.34 8.62 3m1cA1 PHE 793 HA 0.07 0.21 0.86 -0.75 4.62 5.01 3m1cA1 PHE 793 HB2 0.17 -0.04 0.09 -0.04 3.15 3.33 3m1cA1 PHE 793 HB3 0.28 0.05 0.12 -0.04 3.06 3.48 3m1cA1 PHE 793 HD2 0.13 0.05 -0.04 -0.04 7.28 7.37 3m1cA1 PHE 793 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.26 3m1cA1 PHE 793 HZ -0.11 0.05 -0.02 -0.04 7.32 7.20 3m1cA1 ASP 794 H 0.11 0.27 -0.14 -0.55 8.40 8.10 3m1cA1 ASP 794 HA 0.05 0.04 0.54 -0.75 4.63 4.51 3m1cA1 ASP 794 HB2 0.06 0.20 0.15 -0.04 2.71 3.07 3m1cA1 ASP 794 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.63 3m1cA1 THR 795 H 0.00 0.40 0.27 -0.55 8.28 8.41 3m1cA1 THR 795 HA 0.00 0.12 0.77 -0.75 4.39 4.54 3m1cA1 THR 795 HB 0.01 0.01 0.01 -0.04 4.32 4.30 3m1cA1 THR 795 HG23 0.05 0.10 -0.13 -0.04 1.22 1.20 3m1cA1 LEU 796 H -0.01 0.15 0.07 -0.55 8.37 8.03 3m1cA1 LEU 796 HA -0.01 0.11 0.60 -0.75 4.35 4.29 3m1cA1 LEU 796 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 3m1cA1 LEU 796 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.65 3m1cA1 LEU 796 HG -0.00 0.00 -0.12 -0.04 1.64 1.48 3m1cA1 LEU 796 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.86 3m1cA1 LEU 796 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 3m1cA1 PRO 797 HA -0.01 0.23 0.45 -0.51 4.44 4.60 3m1cA1 PRO 797 HB2 -0.01 -0.00 0.10 -0.04 2.28 2.33 3m1cA1 PRO 797 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 3m1cA1 PRO 797 HG2 -0.01 0.01 0.08 -0.04 2.03 2.08 3m1cA1 PRO 797 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 3m1cA1 PRO 797 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3m1cA1 PRO 797 HD3 -0.01 0.12 0.23 -0.04 3.65 3.95