============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 71 rings ring int. center anis. iso. HIS 3 0.900 -55.741 59.136 15.889 -99.200 -91.000 PHE 7 1.000 -56.267 64.214 19.537 -99.200 -91.000 TRP 17 1.040 -46.999 67.427 8.923 -99.200 -91.000 TRP6 17 1.020 -47.549 65.181 8.459 -99.200 -91.000 TRP 35 1.040 -31.654 49.820 18.575 -99.200 -91.000 TRP6 35 1.020 -30.263 48.698 20.121 -99.200 -91.000 PHE 41 1.000 -34.999 56.949 15.919 -99.200 -91.000 TRP 53 1.040 -25.443 68.758 11.731 -99.200 -91.000 TRP6 53 1.020 -26.059 69.349 13.929 -99.200 -91.000 PHE 63 1.000 -23.990 55.880 17.625 -99.200 -91.000 TYR 77 0.840 -20.227 59.193 23.938 -99.200 -91.000 PHE 78 1.000 -22.699 66.155 25.464 -99.200 -91.000 HIS 102 0.900 -37.762 59.448 28.850 -99.200 -91.000 HIS 105 0.900 -42.306 56.150 23.351 -99.200 -91.000 PHE 114 1.000 -44.405 59.932 6.661 -99.200 -91.000 HIS 120 0.900 -47.918 48.079 23.624 -99.200 -91.000 PHE 121 1.000 -45.844 43.652 22.914 -99.200 -91.000 TYR 123 0.840 -53.993 45.826 22.367 -99.200 -91.000 TYR 140 0.840 -26.855 67.489 20.908 -99.200 -91.000 PHE 142 1.000 -29.682 64.448 30.438 -99.200 -91.000 PHE 144 1.000 -23.820 58.063 29.372 -99.200 -91.000 PHE 149 1.000 -23.187 62.268 38.380 -99.200 -91.000 TYR 172 0.840 -34.259 62.821 31.235 -99.200 -91.000 TYR 174 0.840 -32.925 66.939 37.628 -99.200 -91.000 PHE 176 1.000 -39.573 68.410 45.838 -99.200 -91.000 TYR 180 0.840 -30.315 80.484 43.977 -99.200 -91.000 PHE 189 1.000 -31.373 84.114 31.084 -99.200 -91.000 TRP 218 1.040 -35.262 80.583 31.411 -99.200 -91.000 TRP6 218 1.020 -35.447 82.170 33.149 -99.200 -91.000 HIS 226 0.900 -56.220 60.383 29.399 -99.200 -91.000 PHE 231 1.000 -54.623 51.497 22.754 -99.200 -91.000 TRP 246 1.040 -57.813 49.883 29.242 -99.200 -91.000 TRP6 246 1.020 -57.109 51.670 27.875 -99.200 -91.000 PHE 249 1.000 -53.085 38.539 27.017 -99.200 -91.000 PHE 254 1.000 -60.951 30.414 21.371 -99.200 -91.000 TYR 262 0.840 -70.440 39.878 42.191 -99.200 -91.000 PHE 294 1.000 -56.357 47.054 36.337 -99.200 -91.000 PHE 311 1.000 -58.988 42.894 36.441 -99.200 -91.000 PHE 319 1.000 -59.678 53.665 32.036 -99.200 -91.000 PHE 324 1.000 -55.577 44.483 30.903 -99.200 -91.000 TYR 342 0.840 -74.968 36.637 31.458 -99.200 -91.000 PHE 355 1.000 -58.288 39.711 25.420 -99.200 -91.000 TYR 359 0.840 -62.931 49.668 18.900 -99.200 -91.000 TYR 379 0.840 -41.278 84.776 37.664 -99.200 -91.000 TYR 398 0.840 -39.025 50.817 24.975 -99.200 -91.000 PHE 403 1.000 -40.649 44.765 31.343 -99.200 -91.000 TYR 417 0.840 -41.746 51.519 15.768 -99.200 -91.000 HIS 429 0.900 -46.933 64.068 20.554 -99.200 -91.000 HIS 441 0.900 -44.393 82.043 9.800 -99.200 -91.000 TRP 444 1.040 -42.607 84.350 12.927 -99.200 -91.000 TRP6 444 1.020 -44.701 83.361 13.385 -99.200 -91.000 HIS 483 0.900 -54.510 68.723 21.990 -99.200 -91.000 TYR 496 0.840 -49.897 88.797 23.395 -99.200 -91.000 TYR 503 0.840 -37.177 85.639 27.649 -99.200 -91.000 PHE 512 1.000 -32.687 84.725 41.598 -99.200 -91.000 PHE 517 1.000 -27.834 88.660 36.382 -99.200 -91.000 HIS 527 0.900 -26.005 91.726 39.169 -99.200 -91.000 TYR 537 0.840 -45.167 83.520 29.069 -99.200 -91.000 PHE 540 1.000 -52.652 88.931 29.936 -99.200 -91.000 TYR 544 0.840 -56.022 84.146 45.837 -99.200 -91.000 PHE 550 1.000 -58.163 84.948 51.735 -99.200 -91.000 PHE 557 1.000 -51.594 91.082 35.049 -99.200 -91.000 TYR 569 0.840 -56.068 91.507 15.053 -99.200 -91.000 PHE 590 1.000 -51.866 95.798 15.226 -99.200 -91.000 TYR 599 0.840 -53.188 94.005 25.382 -99.200 -91.000 TYR 605 0.840 -56.440 89.507 41.846 -99.200 -91.000 TRP 617 1.040 -56.930 92.849 20.927 -99.200 -91.000 TRP6 617 1.020 -56.132 92.776 23.140 -99.200 -91.000 HIS 624 0.900 -55.206 86.305 11.045 -99.200 -91.000 TRP 639 1.040 -39.881 74.108 44.911 -99.200 -91.000 TRP6 639 1.020 -40.095 73.318 42.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i6sB1 THR 113 HA 0.14 -0.21 0.24 -0.75 4.39 3.80 3i6sB1 THR 113 HB 0.06 0.35 0.23 -0.04 4.32 4.92 3i6sB1 THR 113 HG23 0.04 -0.00 0.04 -0.04 1.22 1.26 3i6sB1 THR 114 H 0.10 0.23 0.07 -0.55 8.28 8.13 3i6sB1 THR 114 HA 0.07 0.46 0.69 -0.75 4.39 4.85 3i6sB1 THR 114 HB 0.06 -0.02 -0.17 -0.04 4.32 4.14 3i6sB1 THR 114 HG23 -0.01 -0.01 -0.57 -0.04 1.22 0.59 3i6sB1 HIS 115 H 0.17 -0.15 -0.09 -0.55 8.41 7.79 3i6sB1 HIS 115 HA 0.06 0.23 0.81 -0.75 4.63 4.99 3i6sB1 HIS 115 HB2 0.03 0.11 -0.14 -0.04 3.26 3.22 3i6sB1 HIS 115 HB3 0.04 -0.02 0.00 -0.04 3.20 3.17 3i6sB1 HIS 115 HD2 -0.11 -0.04 -0.10 -0.04 6.97 6.68 3i6sB1 HIS 115 HE1 0.07 0.08 -0.06 -0.04 7.75 7.80 3i6sB1 THR 116 H 0.12 -0.02 0.07 -0.55 8.28 7.90 3i6sB1 THR 116 HA 0.00 0.02 0.26 -0.75 4.39 3.92 3i6sB1 THR 116 HB 0.18 0.01 0.18 -0.04 4.32 4.65 3i6sB1 THR 116 HG23 0.37 0.04 -0.14 -0.04 1.22 1.44 3i6sB1 SER 117 H 0.08 0.20 -0.24 -0.55 8.46 7.96 3i6sB1 SER 117 HA 0.01 0.10 0.56 -0.75 4.49 4.40 3i6sB1 SER 117 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 3i6sB1 SER 117 HB3 0.21 0.13 -0.01 -0.04 3.93 4.23 3i6sB1 ASP 118 H -0.07 0.24 -0.20 -0.55 8.40 7.82 3i6sB1 ASP 118 HA -0.12 0.15 0.57 -0.75 4.63 4.47 3i6sB1 ASP 118 HB2 -0.11 0.19 0.20 -0.04 2.71 2.94 3i6sB1 ASP 118 HB3 0.02 -0.03 0.02 -0.04 2.70 2.66 3i6sB1 PHE 119 H -0.26 0.41 -0.10 -0.55 8.34 7.83 3i6sB1 PHE 119 HA -0.15 0.05 0.42 -0.75 4.62 4.18 3i6sB1 PHE 119 HB2 -0.53 -0.10 0.02 -0.04 3.15 2.50 3i6sB1 PHE 119 HB3 -0.19 0.18 0.10 -0.04 3.06 3.11 3i6sB1 PHE 119 HD2 0.01 0.03 0.03 -0.04 7.28 7.31 3i6sB1 PHE 119 HE2 -0.05 0.04 -0.04 -0.04 7.38 7.29 3i6sB1 PHE 119 HZ -0.22 0.02 -0.11 -0.04 7.32 6.97 3i6sB1 LEU 120 H -0.09 0.19 -0.54 -0.55 8.37 7.39 3i6sB1 LEU 120 HA -0.22 0.19 0.72 -0.75 4.35 4.28 3i6sB1 LEU 120 HB2 -0.09 0.02 0.17 -0.04 1.64 1.70 3i6sB1 LEU 120 HB3 -0.10 -0.08 0.19 -0.04 1.64 1.61 3i6sB1 LEU 120 HG 0.01 0.17 0.07 -0.04 1.64 1.85 3i6sB1 LEU 120 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 3i6sB1 LEU 120 HD23 -0.10 0.02 0.00 -0.04 0.89 0.77 3i6sB1 LYS 121 H -0.16 0.41 -0.43 -0.55 8.42 7.69 3i6sB1 LYS 121 HA -0.14 0.07 0.34 -0.75 4.32 3.84 3i6sB1 LYS 121 HB2 -0.13 0.24 0.23 -0.04 1.87 2.17 3i6sB1 LYS 121 HB3 -0.11 -0.13 0.19 -0.04 1.79 1.70 3i6sB1 LYS 121 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.29 3i6sB1 LYS 121 HG3 -0.14 0.09 -0.36 -0.04 1.46 1.01 3i6sB1 LYS 121 HD2 -0.08 0.00 -0.03 -0.04 1.69 1.54 3i6sB1 LYS 121 HD3 -0.07 -0.09 0.01 -0.04 1.68 1.49 3i6sB1 LYS 121 HE2 -0.06 -0.04 0.01 -0.04 2.99 2.86 3i6sB1 LYS 121 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.85 3i6sB1 LEU 122 H -0.31 0.29 -0.22 -0.55 8.37 7.58 3i6sB1 LEU 122 HA -0.50 -0.06 0.53 -0.75 4.35 3.56 3i6sB1 LEU 122 HB2 -0.75 0.06 0.11 -0.04 1.64 1.01 3i6sB1 LEU 122 HB3 -2.12 -0.03 0.03 -0.04 1.64 -0.52 3i6sB1 LEU 122 HG -0.24 0.05 -0.00 -0.04 1.64 1.40 3i6sB1 LEU 122 HD13 0.11 0.03 0.08 -0.04 0.93 1.11 3i6sB1 LEU 122 HD23 -0.19 -0.03 0.04 -0.04 0.89 0.67 3i6sB1 ASN 123 H -0.55 0.21 0.29 -0.55 8.53 7.93 3i6sB1 ASN 123 HA -0.36 0.12 0.51 -0.75 4.76 4.27 3i6sB1 ASN 123 HB2 -0.05 -0.08 0.13 -0.04 2.88 2.84 3i6sB1 ASN 123 HB3 -0.18 0.22 -0.26 -0.04 2.79 2.53 3i6sB1 ASN 123 HD21 -0.07 -0.09 -0.01 -0.04 7.03 6.82 3i6sB1 ASN 123 HD22 -0.15 0.39 -0.07 -0.04 7.74 7.87 3i6sB1 PRO 124 HA 0.34 0.10 0.37 -0.51 4.44 4.74 3i6sB1 PRO 124 HB2 0.11 0.02 -0.04 -0.04 2.28 2.33 3i6sB1 PRO 124 HB3 0.18 0.05 0.05 -0.04 2.02 2.26 3i6sB1 PRO 124 HG2 0.14 0.03 0.05 -0.04 2.03 2.21 3i6sB1 PRO 124 HG3 0.39 0.07 0.03 -0.04 2.03 2.48 3i6sB1 PRO 124 HD2 0.09 0.05 0.19 -0.04 3.68 3.98 3i6sB1 PRO 124 HD3 0.16 0.19 0.22 -0.04 3.65 4.18 3i6sB1 SER 125 H 0.06 0.06 -0.16 -0.55 8.46 7.87 3i6sB1 SER 125 HA 0.04 0.06 0.41 -0.75 4.49 4.24 3i6sB1 SER 125 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 3i6sB1 SER 125 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 3i6sB1 SER 126 H 0.01 0.16 -0.04 -0.55 8.46 8.05 3i6sB1 SER 126 HA 0.03 0.21 0.80 -0.75 4.49 4.77 3i6sB1 SER 126 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 3i6sB1 SER 126 HB3 0.01 0.03 -0.19 -0.04 3.93 3.74 3i6sB1 GLY 127 H 0.01 0.15 0.15 -0.55 8.43 8.20 3i6sB1 GLY 127 HA2 0.00 0.11 0.35 -0.51 4.01 3.97 3i6sB1 GLY 127 HA3 -0.02 0.09 0.72 -0.51 4.01 4.29 3i6sB1 LEU 128 H -0.00 0.12 0.14 -0.55 8.37 8.08 3i6sB1 LEU 128 HA 0.04 0.15 0.24 -0.75 4.35 4.02 3i6sB1 LEU 128 HB2 0.03 -0.06 -0.06 -0.04 1.64 1.51 3i6sB1 LEU 128 HB3 0.15 0.02 -0.04 -0.04 1.64 1.72 3i6sB1 LEU 128 HG 0.04 0.10 -0.14 -0.04 1.64 1.60 3i6sB1 LEU 128 HD13 0.09 0.01 -0.06 -0.04 0.93 0.93 3i6sB1 LEU 128 HD23 0.04 -0.01 -0.26 -0.04 0.89 0.62 3i6sB1 TRP 129 H 0.23 0.10 -0.08 -0.55 7.97 7.67 3i6sB1 TRP 129 HA -0.00 0.00 0.30 -0.75 4.62 4.17 3i6sB1 TRP 129 HB2 0.01 0.29 0.09 -0.04 3.23 3.58 3i6sB1 TRP 129 HB3 0.03 -0.01 -0.15 -0.04 3.23 3.05 3i6sB1 TRP 129 HD1 0.00 -0.08 -0.08 -0.04 7.22 7.02 3i6sB1 TRP 129 HE1 0.00 0.50 0.11 -0.04 10.20 10.78 3i6sB1 TRP 129 HE3 0.08 -0.06 -0.40 -0.04 7.59 7.16 3i6sB1 TRP 129 HZ2 -0.00 0.14 -0.09 -0.04 7.44 7.44 3i6sB1 TRP 129 HZ3 0.19 -0.05 -0.12 -0.04 7.13 7.11 3i6sB1 TRP 129 HH2 0.13 -0.00 -0.13 -0.04 7.19 7.15 3i6sB1 PRO 130 HA 0.08 0.03 0.41 -0.51 4.44 4.44 3i6sB1 PRO 130 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 3i6sB1 PRO 130 HB3 0.08 0.23 0.01 -0.04 2.02 2.29 3i6sB1 PRO 130 HG2 0.06 0.07 -0.23 -0.04 2.03 1.89 3i6sB1 PRO 130 HG3 0.07 0.04 -0.64 -0.04 2.03 1.47 3i6sB1 PRO 130 HD2 0.17 -0.09 -0.52 -0.04 3.68 3.20 3i6sB1 PRO 130 HD3 0.24 0.31 -0.02 -0.04 3.65 4.14 3i6sB1 ALA 131 H 0.05 0.35 -0.26 -0.55 8.40 7.99 3i6sB1 ALA 131 HA -0.03 -0.01 0.38 -0.75 4.34 3.93 3i6sB1 ALA 131 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 3i6sB1 SER 132 H 0.03 0.30 -0.55 -0.55 8.46 7.69 3i6sB1 SER 132 HA -0.07 0.25 0.69 -0.75 4.49 4.61 3i6sB1 SER 132 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.91 3i6sB1 SER 132 HB3 -0.02 0.07 -0.04 -0.04 3.93 3.90 3i6sB1 GLY 133 H -0.00 0.44 -0.04 -0.55 8.43 8.28 3i6sB1 GLY 133 HA2 -0.03 0.03 0.34 -0.51 4.01 3.84 3i6sB1 GLY 133 HA3 -0.04 0.03 0.50 -0.51 4.01 3.98 3i6sB1 LEU 134 H -0.07 0.52 -0.05 -0.55 8.37 8.22 3i6sB1 LEU 134 HA -0.40 0.02 0.22 -0.75 4.35 3.43 3i6sB1 LEU 134 HB2 -0.26 0.21 -0.07 -0.04 1.64 1.48 3i6sB1 LEU 134 HB3 -0.60 -0.09 0.09 -0.04 1.64 0.99 3i6sB1 LEU 134 HG -0.21 0.02 -0.35 -0.04 1.64 1.06 3i6sB1 LEU 134 HD13 -0.52 0.00 -0.11 -0.04 0.93 0.27 3i6sB1 LEU 134 HD23 -0.64 0.03 -0.12 -0.04 0.89 0.12 3i6sB1 GLY 135 H -0.08 0.39 -0.86 -0.55 8.43 7.34 3i6sB1 GLY 135 HA2 -0.05 0.06 0.17 -0.51 4.01 3.67 3i6sB1 GLY 135 HA3 -0.07 0.04 0.18 -0.51 4.01 3.65 3i6sB1 GLN 136 H -0.08 0.39 -0.26 -0.55 8.47 7.98 3i6sB1 GLN 136 HA -0.07 0.67 0.29 -0.75 4.36 4.49 3i6sB1 GLN 136 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.15 3i6sB1 GLN 136 HB3 -0.06 0.04 0.14 -0.04 2.02 2.09 3i6sB1 GLN 136 HG2 -0.05 -0.01 0.15 -0.04 2.40 2.44 3i6sB1 GLN 136 HG3 -0.04 -0.02 -0.08 -0.04 2.39 2.21 3i6sB1 GLN 136 HE21 -0.02 -0.08 0.04 -0.04 6.97 6.86 3i6sB1 GLN 136 HE22 -0.03 0.01 0.02 -0.04 7.69 7.64 3i6sB1 ASP 137 H -0.05 0.06 -0.32 -0.55 8.40 7.55 3i6sB1 ASP 137 HA -0.03 0.18 0.71 -0.75 4.63 4.74 3i6sB1 ASP 137 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.64 3i6sB1 ASP 137 HB3 -0.03 0.05 0.05 -0.04 2.70 2.73 3i6sB1 VAL 138 H -0.05 0.63 -0.27 -0.55 8.24 8.00 3i6sB1 VAL 138 HA -0.02 0.18 0.98 -0.75 4.13 4.52 3i6sB1 VAL 138 HB -0.03 -0.06 -0.08 -0.04 2.12 1.91 3i6sB1 VAL 138 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 3i6sB1 VAL 138 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 3i6sB1 ILE 139 H -0.02 0.17 0.20 -0.55 8.25 8.05 3i6sB1 ILE 139 HA -0.13 0.30 1.07 -0.75 4.18 4.67 3i6sB1 ILE 139 HB -0.03 -0.10 0.14 -0.04 1.89 1.86 3i6sB1 ILE 139 HG12 -0.30 0.10 -0.19 -0.04 1.49 1.06 3i6sB1 ILE 139 HG13 -0.08 -0.02 -0.42 -0.04 1.21 0.64 3i6sB1 ILE 139 HG23 -0.38 -0.01 -0.29 -0.04 0.93 0.20 3i6sB1 ILE 139 HD13 -0.18 0.01 -0.12 -0.04 0.88 0.55 3i6sB1 VAL 140 H -0.07 0.73 0.24 -0.55 8.24 8.59 3i6sB1 VAL 140 HA 0.03 0.18 1.10 -0.75 4.13 4.68 3i6sB1 VAL 140 HB 0.02 0.01 -0.12 -0.04 2.12 1.98 3i6sB1 VAL 140 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 3i6sB1 VAL 140 HG23 0.04 -0.04 -0.36 -0.04 0.95 0.55 3i6sB1 ALA 141 H 0.07 0.69 0.35 -0.55 8.40 8.97 3i6sB1 ALA 141 HA 0.20 0.26 0.93 -0.75 4.34 4.98 3i6sB1 ALA 141 HB3 0.20 -0.02 0.04 -0.04 1.41 1.60 3i6sB1 VAL 142 H 0.23 0.57 0.33 -0.55 8.24 8.81 3i6sB1 VAL 142 HA 0.15 0.28 1.11 -0.75 4.13 4.92 3i6sB1 VAL 142 HB 0.09 -0.06 0.14 -0.04 2.12 2.26 3i6sB1 VAL 142 HG13 0.14 -0.02 -0.14 -0.04 0.97 0.91 3i6sB1 VAL 142 HG23 0.07 0.03 -0.21 -0.04 0.95 0.80 3i6sB1 LEU 143 H 0.20 0.58 0.22 -0.55 8.37 8.82 3i6sB1 LEU 143 HA 0.33 0.36 0.66 -0.75 4.35 4.94 3i6sB1 LEU 143 HB2 0.20 0.04 0.15 -0.04 1.64 1.99 3i6sB1 LEU 143 HB3 0.31 -0.10 0.10 -0.04 1.64 1.91 3i6sB1 LEU 143 HG -0.01 -0.05 -0.10 -0.04 1.64 1.44 3i6sB1 LEU 143 HD13 0.04 0.05 -0.29 -0.04 0.93 0.69 3i6sB1 LEU 143 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.68 3i6sB1 SER 145 HA -0.27 0.09 0.34 -0.75 4.49 3.89 3i6sB1 SER 145 HB2 -0.08 0.01 0.15 -0.04 3.95 3.99 3i6sB1 SER 145 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 3i6sB1 GLY 146 H -0.03 0.21 0.17 -0.55 8.43 8.23 3i6sB1 GLY 146 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.71 3i6sB1 GLY 146 HA3 -0.11 0.26 0.60 -0.51 4.01 4.25 3i6sB1 ILE 147 H -0.02 0.67 0.35 -0.55 8.25 8.70 3i6sB1 ILE 147 HA 0.03 0.02 0.63 -0.75 4.18 4.11 3i6sB1 ILE 147 HB -0.13 0.04 -0.46 -0.04 1.89 1.30 3i6sB1 ILE 147 HG12 -0.39 -0.02 -0.27 -0.04 1.49 0.76 3i6sB1 ILE 147 HG13 -0.31 -0.01 -0.03 -0.04 1.21 0.81 3i6sB1 ILE 147 HG23 -0.05 0.02 -0.24 -0.04 0.93 0.63 3i6sB1 ILE 147 HD13 -1.00 0.03 -0.14 -0.04 0.88 -0.27 3i6sB1 TRP 148 H 0.28 0.19 0.05 -0.55 7.97 7.95 3i6sB1 TRP 148 HA 0.03 0.19 0.93 -0.75 4.62 5.02 3i6sB1 TRP 148 HB2 -0.01 -0.02 0.07 -0.04 3.23 3.24 3i6sB1 TRP 148 HB3 0.08 0.01 0.13 -0.04 3.23 3.42 3i6sB1 TRP 148 HD1 0.03 -0.05 -0.18 -0.04 7.22 6.98 3i6sB1 TRP 148 HE1 -0.01 0.04 -0.06 -0.04 10.20 10.14 3i6sB1 TRP 148 HE3 -0.02 0.12 0.05 -0.04 7.59 7.70 3i6sB1 TRP 148 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.39 3i6sB1 TRP 148 HZ3 -0.02 0.04 -0.04 -0.04 7.13 7.08 3i6sB1 TRP 148 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 3i6sB1 PRO 149 HA 0.01 0.11 0.19 -0.51 4.44 4.24 3i6sB1 PRO 149 HB2 -0.21 0.15 -0.01 -0.04 2.28 2.17 3i6sB1 PRO 149 HB3 -0.12 0.08 0.04 -0.04 2.02 1.98 3i6sB1 PRO 149 HG2 -0.49 -0.01 0.10 -0.04 2.03 1.58 3i6sB1 PRO 149 HG3 -0.54 0.05 0.06 -0.04 2.03 1.56 3i6sB1 PRO 149 HD2 -0.74 0.05 0.22 -0.04 3.68 3.17 3i6sB1 PRO 149 HD3 -0.09 0.30 0.05 -0.04 3.65 3.86 3i6sB1 GLU 150 H -0.29 0.05 -0.18 -0.55 8.60 7.63 3i6sB1 GLU 150 HA 0.02 0.20 0.34 -0.75 4.29 4.10 3i6sB1 GLU 150 HB2 0.07 -0.00 0.14 -0.04 2.09 2.25 3i6sB1 GLU 150 HB3 -0.08 0.02 0.06 -0.04 1.99 1.94 3i6sB1 GLU 150 HG2 0.18 -0.01 -0.11 -0.04 2.34 2.36 3i6sB1 GLU 150 HG3 0.14 -0.00 -0.01 -0.04 2.34 2.42 3i6sB1 SER 151 H 0.36 0.27 -0.63 -0.55 8.46 7.91 3i6sB1 SER 151 HA 0.14 0.05 0.57 -0.75 4.49 4.50 3i6sB1 SER 151 HB2 0.18 0.03 0.08 -0.04 3.95 4.20 3i6sB1 SER 151 HB3 0.25 0.15 0.07 -0.04 3.93 4.36 3i6sB1 ALA 152 H 0.07 0.14 0.18 -0.55 8.40 8.24 3i6sB1 ALA 152 HA 0.04 0.10 0.39 -0.75 4.34 4.11 3i6sB1 ALA 152 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 3i6sB1 SER 153 H -0.16 -0.01 -0.27 -0.55 8.46 7.47 3i6sB1 SER 153 HA -0.14 0.32 0.33 -0.75 4.49 4.26 3i6sB1 SER 153 HB2 -1.14 -0.04 -0.02 -0.04 3.95 2.71 3i6sB1 SER 153 HB3 -0.46 -0.00 0.10 -0.04 3.93 3.53 3i6sB1 PHE 154 H -0.14 0.41 -0.63 -0.55 8.34 7.43 3i6sB1 PHE 154 HA 0.00 0.26 0.84 -0.75 4.62 4.96 3i6sB1 PHE 154 HB2 0.02 0.26 0.10 -0.04 3.15 3.49 3i6sB1 PHE 154 HB3 0.01 -0.07 0.13 -0.04 3.06 3.09 3i6sB1 PHE 154 HD2 0.04 0.18 -0.14 -0.04 7.28 7.31 3i6sB1 PHE 154 HE2 0.04 -0.03 -0.26 -0.04 7.38 7.08 3i6sB1 PHE 154 HZ 0.02 0.16 0.01 -0.04 7.32 7.47 3i6sB1 GLN 155 H 0.04 0.34 -0.18 -0.55 8.47 8.12 3i6sB1 GLN 155 HA 0.05 0.10 0.72 -0.75 4.36 4.48 3i6sB1 GLN 155 HB2 0.03 0.07 0.07 -0.04 2.15 2.28 3i6sB1 GLN 155 HB3 0.03 -0.12 0.11 -0.04 2.02 1.99 3i6sB1 GLN 155 HG2 0.04 0.05 0.06 -0.04 2.40 2.51 3i6sB1 GLN 155 HG3 0.03 -0.08 -0.00 -0.04 2.39 2.30 3i6sB1 GLN 155 HE21 0.06 -0.03 -0.13 -0.04 6.97 6.83 3i6sB1 GLN 155 HE22 0.09 0.48 -0.44 -0.04 7.69 7.78 3i6sB1 ASP 156 H 0.02 0.11 0.05 -0.55 8.40 8.03 3i6sB1 ASP 156 HA 0.02 0.34 0.87 -0.75 4.63 5.10 3i6sB1 ASP 156 HB2 0.00 0.12 0.06 -0.04 2.71 2.85 3i6sB1 ASP 156 HB3 0.01 -0.06 -0.15 -0.04 2.70 2.46 3i6sB1 ASP 157 H 0.03 0.24 -0.10 -0.55 8.40 8.01 3i6sB1 ASP 157 HA 0.01 0.07 0.33 -0.75 4.63 4.29 3i6sB1 ASP 157 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 3i6sB1 ASP 157 HB3 0.01 0.02 -0.04 -0.04 2.70 2.66 3i6sB1 GLY 158 H 0.03 0.13 -0.07 -0.55 8.43 7.97 3i6sB1 GLY 158 HA2 -0.00 0.17 0.77 -0.51 4.01 4.44 3i6sB1 GLY 158 HA3 0.01 -0.02 0.30 -0.51 4.01 3.80 3i6sB1 MET 159 H 0.00 0.17 -0.52 -0.55 8.47 7.58 3i6sB1 MET 159 HA -0.02 0.19 0.41 -0.75 4.52 4.35 3i6sB1 MET 159 HB2 -0.01 -0.10 0.02 -0.04 2.15 2.02 3i6sB1 MET 159 HB3 -0.02 0.31 -0.06 -0.04 2.03 2.22 3i6sB1 MET 159 HG2 -0.00 -0.33 -0.14 -0.04 2.63 2.12 3i6sB1 MET 159 HG3 -0.01 -0.03 -0.21 -0.04 2.56 2.28 3i6sB1 MET 159 HE3 -0.05 0.07 0.04 -0.04 2.10 2.12 3i6sB1 PRO 160 HA -0.01 -0.01 0.60 -0.51 4.44 4.51 3i6sB1 PRO 160 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 3i6sB1 PRO 160 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.04 3i6sB1 PRO 160 HG2 -0.02 0.17 0.03 -0.04 2.03 2.17 3i6sB1 PRO 160 HG3 -0.02 -0.02 0.09 -0.04 2.03 2.03 3i6sB1 PRO 160 HD2 -0.03 0.14 0.28 -0.04 3.68 4.03 3i6sB1 PRO 160 HD3 -0.02 0.21 0.26 -0.04 3.65 4.05 3i6sB1 GLU 161 H -0.00 -0.02 0.12 -0.55 8.60 8.15 3i6sB1 GLU 161 HA 0.01 0.00 0.34 -0.75 4.29 3.89 3i6sB1 GLU 161 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3i6sB1 GLU 161 HB3 0.02 0.08 0.03 -0.04 1.99 2.08 3i6sB1 GLU 161 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 3i6sB1 GLU 161 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 3i6sB1 ILE 162 H 0.02 -0.01 0.13 -0.55 8.25 7.84 3i6sB1 ILE 162 HA -0.01 0.26 0.55 -0.75 4.18 4.23 3i6sB1 ILE 162 HB 0.08 -0.10 0.05 -0.04 1.89 1.89 3i6sB1 ILE 162 HG12 -0.02 0.17 0.03 -0.04 1.49 1.63 3i6sB1 ILE 162 HG13 0.02 -0.15 0.07 -0.04 1.21 1.11 3i6sB1 ILE 162 HG23 0.09 0.06 -0.09 -0.04 0.93 0.95 3i6sB1 ILE 162 HD13 0.06 -0.01 -0.15 -0.04 0.88 0.74 3i6sB1 PRO 163 HA 0.04 -0.03 0.42 -0.51 4.44 4.36 3i6sB1 PRO 163 HB2 0.08 -0.10 0.01 -0.04 2.28 2.22 3i6sB1 PRO 163 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 3i6sB1 PRO 163 HG2 0.06 -0.06 0.06 -0.04 2.03 2.05 3i6sB1 PRO 163 HG3 -0.01 0.17 0.04 -0.04 2.03 2.19 3i6sB1 PRO 163 HD2 -0.03 0.07 0.24 -0.04 3.68 3.91 3i6sB1 PRO 163 HD3 -0.02 0.32 0.25 -0.04 3.65 4.16 3i6sB1 LYS 164 H 0.05 0.08 0.19 -0.55 8.42 8.18 3i6sB1 LYS 164 HA 0.08 0.14 0.34 -0.75 4.32 4.12 3i6sB1 LYS 164 HB2 0.04 0.01 0.00 -0.04 1.87 1.88 3i6sB1 LYS 164 HB3 0.04 -0.01 0.13 -0.04 1.79 1.90 3i6sB1 LYS 164 HG2 0.03 0.00 0.11 -0.04 1.46 1.57 3i6sB1 LYS 164 HG3 0.04 -0.12 0.13 -0.04 1.46 1.47 3i6sB1 LYS 164 HD2 0.03 0.03 -0.03 -0.04 1.69 1.67 3i6sB1 LYS 164 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3i6sB1 LYS 164 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 3i6sB1 LYS 164 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 3i6sB1 ARG 165 H 0.08 0.01 -0.19 -0.55 8.46 7.81 3i6sB1 ARG 165 HA 0.06 -0.04 0.30 -0.75 4.34 3.92 3i6sB1 ARG 165 HB2 0.07 -0.05 0.09 -0.04 1.90 1.97 3i6sB1 ARG 165 HB3 0.11 -0.02 0.02 -0.04 1.80 1.86 3i6sB1 ARG 165 HG2 0.20 0.06 -0.46 -0.04 1.67 1.43 3i6sB1 ARG 165 HG3 0.10 -0.04 -0.01 -0.04 1.67 1.67 3i6sB1 ARG 165 HD2 0.14 0.16 -0.01 -0.04 3.22 3.48 3i6sB1 ARG 165 HD3 0.08 -0.04 0.02 -0.04 3.22 3.24 3i6sB1 TRP 166 H 0.28 0.32 -0.57 -0.55 7.97 7.45 3i6sB1 TRP 166 HA 0.03 0.06 0.40 -0.75 4.62 4.35 3i6sB1 TRP 166 HB2 0.02 -0.01 -0.01 -0.04 3.23 3.19 3i6sB1 TRP 166 HB3 0.02 0.16 0.04 -0.04 3.23 3.40 3i6sB1 TRP 166 HD1 0.01 0.03 -0.18 -0.04 7.22 7.04 3i6sB1 TRP 166 HE1 0.01 0.29 -0.21 -0.04 10.20 10.24 3i6sB1 TRP 166 HE3 0.05 0.14 -0.11 -0.04 7.59 7.63 3i6sB1 TRP 166 HZ2 0.00 -0.06 -0.14 -0.04 7.44 7.20 3i6sB1 TRP 166 HZ3 0.11 0.02 -0.28 -0.04 7.13 6.93 3i6sB1 TRP 166 HH2 0.19 -0.07 -0.12 -0.04 7.19 7.16 3i6sB1 LYS 167 H -0.86 0.13 0.21 -0.55 8.42 7.35 3i6sB1 LYS 167 HA -0.29 0.19 0.79 -0.75 4.32 4.26 3i6sB1 LYS 167 HB2 -0.24 0.06 0.05 -0.04 1.87 1.69 3i6sB1 LYS 167 HB3 -0.21 -0.12 0.17 -0.04 1.79 1.59 3i6sB1 LYS 167 HG2 -0.09 -0.12 0.04 -0.04 1.46 1.25 3i6sB1 LYS 167 HG3 -0.08 0.32 -0.27 -0.04 1.46 1.39 3i6sB1 LYS 167 HD2 -0.08 -0.11 -0.01 -0.04 1.69 1.45 3i6sB1 LYS 167 HD3 -0.04 -0.08 -0.04 -0.04 1.68 1.47 3i6sB1 LYS 167 HE2 -0.03 0.25 -0.14 -0.04 2.99 3.04 3i6sB1 LYS 167 HE3 -0.09 0.01 -0.01 -0.04 2.99 2.86 3i6sB1 GLY 168 H -2.78 0.06 0.05 -0.55 8.43 5.21 3i6sB1 GLY 168 HA2 -0.55 0.00 0.45 -0.51 4.01 3.40 3i6sB1 GLY 168 HA3 -0.98 0.03 0.29 -0.51 4.01 2.83 3i6sB1 ILE 169 H -0.08 0.04 0.17 -0.55 8.25 7.83 3i6sB1 ILE 169 HA -0.01 0.25 0.70 -0.75 4.18 4.36 3i6sB1 ILE 169 HB -0.02 -0.04 0.03 -0.04 1.89 1.81 3i6sB1 ILE 169 HG12 -0.05 -0.01 0.08 -0.04 1.49 1.47 3i6sB1 ILE 169 HG13 -0.04 0.01 -0.21 -0.04 1.21 0.93 3i6sB1 ILE 169 HG23 -0.07 0.02 0.01 -0.04 0.93 0.84 3i6sB1 ILE 169 HD13 -0.09 -0.02 0.00 -0.04 0.88 0.74 3i6sB1 CYS 170 H 0.04 0.19 0.09 -0.55 8.50 8.27 3i6sB1 CYS 170 HA 0.07 0.10 0.86 -0.75 4.58 4.86 3i6sB1 CYS 170 HB2 0.10 0.13 0.04 -0.04 2.97 3.19 3i6sB1 CYS 170 HB3 0.10 -0.05 0.23 -0.04 2.97 3.20 3i6sB1 LYS 171 H -0.03 0.68 0.05 -0.55 8.42 8.57 3i6sB1 LYS 171 HA -0.00 0.04 0.34 -0.75 4.32 3.94 3i6sB1 LYS 171 HB2 -0.13 -0.03 0.14 -0.04 1.87 1.81 3i6sB1 LYS 171 HB3 -0.09 -0.06 0.20 -0.04 1.79 1.80 3i6sB1 LYS 171 HG2 0.02 0.20 -0.14 -0.04 1.46 1.50 3i6sB1 LYS 171 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 3i6sB1 LYS 171 HD2 -0.32 -0.01 0.07 -0.04 1.69 1.39 3i6sB1 LYS 171 HD3 -0.80 -0.14 0.09 -0.04 1.68 0.79 3i6sB1 LYS 171 HE2 -0.45 0.04 0.02 -0.04 2.99 2.55 3i6sB1 LYS 171 HE3 -0.20 0.00 0.03 -0.04 2.99 2.78 3i6sB1 PRO 172 HA 0.17 0.12 0.38 -0.51 4.44 4.60 3i6sB1 PRO 172 HB2 0.06 -0.00 0.05 -0.04 2.28 2.34 3i6sB1 PRO 172 HB3 0.07 -0.05 0.25 -0.04 2.02 2.25 3i6sB1 PRO 172 HG2 0.03 0.01 0.14 -0.04 2.03 2.16 3i6sB1 PRO 172 HG3 0.06 -0.02 0.19 -0.04 2.03 2.21 3i6sB1 PRO 172 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 3i6sB1 PRO 172 HD3 0.03 0.23 0.30 -0.04 3.65 4.17 3i6sB1 GLY 173 H 0.10 0.72 0.38 -0.55 8.43 9.09 3i6sB1 GLY 173 HA2 0.06 0.01 0.39 -0.51 4.01 3.96 3i6sB1 GLY 173 HA3 -0.10 0.13 0.55 -0.51 4.01 4.08 3i6sB1 THR 174 H -0.07 0.33 -0.03 -0.55 8.28 7.97 3i6sB1 THR 174 HA 0.00 0.02 0.45 -0.75 4.39 4.10 3i6sB1 THR 174 HB -0.03 -0.08 -0.06 -0.04 4.32 4.11 3i6sB1 THR 174 HG23 0.01 0.08 0.03 -0.04 1.22 1.29 3i6sB1 GLN 175 H -0.00 0.11 0.19 -0.55 8.47 8.22 3i6sB1 GLN 175 HA -0.03 -0.00 0.32 -0.75 4.36 3.89 3i6sB1 GLN 175 HB2 -0.03 0.08 -0.24 -0.04 2.15 1.92 3i6sB1 GLN 175 HB3 -0.09 0.01 0.18 -0.04 2.02 2.08 3i6sB1 GLN 175 HG2 -0.01 0.01 0.06 -0.04 2.40 2.41 3i6sB1 GLN 175 HG3 -0.00 -0.05 -0.06 -0.04 2.39 2.24 3i6sB1 GLN 175 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 3i6sB1 GLN 175 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.65 3i6sB1 PHE 176 H 0.07 0.41 -0.59 -0.55 8.34 7.68 3i6sB1 PHE 176 HA -0.12 0.09 0.71 -0.75 4.62 4.55 3i6sB1 PHE 176 HB2 -0.15 0.11 -0.31 -0.04 3.15 2.75 3i6sB1 PHE 176 HB3 -0.10 -0.09 -0.09 -0.04 3.06 2.74 3i6sB1 PHE 176 HD2 -0.12 -0.02 -0.30 -0.04 7.28 6.80 3i6sB1 PHE 176 HE2 -0.10 0.03 -0.21 -0.04 7.38 7.05 3i6sB1 PHE 176 HZ -0.10 0.08 -0.18 -0.04 7.32 7.09 3i6sB1 ASN 177 H -0.21 0.18 0.11 -0.55 8.53 8.07 3i6sB1 ASN 177 HA 0.10 0.24 1.06 -0.75 4.76 5.41 3i6sB1 ASN 177 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 3i6sB1 ASN 177 HB3 -0.01 0.04 -0.05 -0.04 2.79 2.73 3i6sB1 ASN 177 HD21 -0.06 0.05 -0.04 -0.04 7.03 6.94 3i6sB1 ASN 177 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.63 3i6sB1 ALA 178 H 0.04 0.15 0.17 -0.55 8.40 8.22 3i6sB1 ALA 178 HA 0.10 0.26 0.18 -0.75 4.34 4.13 3i6sB1 ALA 178 HB3 0.03 0.01 0.19 -0.04 1.41 1.60 3i6sB1 SER 179 H -0.03 -0.01 -0.75 -0.55 8.46 7.12 3i6sB1 SER 179 HA -0.01 0.26 0.89 -0.75 4.49 4.88 3i6sB1 SER 179 HB2 -0.03 0.06 0.13 -0.04 3.95 4.07 3i6sB1 SER 179 HB3 -0.02 -0.06 -0.01 -0.04 3.93 3.79 3i6sB1 MET 180 H -0.08 0.55 0.07 -0.55 8.47 8.47 3i6sB1 MET 180 HA -0.23 0.03 0.33 -0.75 4.52 3.89 3i6sB1 MET 180 HB2 -0.60 0.16 0.20 -0.04 2.15 1.88 3i6sB1 MET 180 HB3 -0.59 0.02 -0.08 -0.04 2.03 1.33 3i6sB1 MET 180 HG2 -1.93 -0.05 0.05 -0.04 2.63 0.67 3i6sB1 MET 180 HG3 -0.62 0.03 0.10 -0.04 2.56 2.03 3i6sB1 MET 180 HE3 -0.48 0.04 0.09 -0.04 2.10 1.71 3i6sB1 CYS 181 H 0.01 -0.00 -0.61 -0.55 8.50 7.35 3i6sB1 CYS 181 HA 0.02 0.19 0.72 -0.75 4.58 4.75 3i6sB1 CYS 181 HB2 0.07 -0.06 -0.06 -0.04 2.97 2.87 3i6sB1 CYS 181 HB3 0.06 0.18 0.05 -0.04 2.97 3.22 3i6sB1 ASN 182 H 0.01 0.68 0.14 -0.55 8.53 8.81 3i6sB1 ASN 182 HA 0.01 0.11 0.36 -0.75 4.76 4.48 3i6sB1 ASN 182 HB2 0.00 -0.15 0.20 -0.04 2.88 2.90 3i6sB1 ASN 182 HB3 -0.00 0.19 -0.07 -0.04 2.79 2.88 3i6sB1 ASN 182 HD21 0.04 0.43 0.17 -0.04 7.03 7.63 3i6sB1 ASN 182 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 3i6sB1 ARG 183 H 0.00 0.14 0.09 -0.55 8.46 8.14 3i6sB1 ARG 183 HA -0.01 0.10 0.29 -0.75 4.34 3.95 3i6sB1 ARG 183 HB2 -0.01 0.03 -0.02 -0.04 1.90 1.86 3i6sB1 ARG 183 HB3 -0.01 0.19 0.04 -0.04 1.80 1.98 3i6sB1 ARG 183 HG2 0.01 -0.13 0.06 -0.04 1.67 1.56 3i6sB1 ARG 183 HG3 0.00 0.00 0.07 -0.04 1.67 1.70 3i6sB1 ARG 183 HD2 0.01 -0.09 -0.03 -0.04 3.22 3.07 3i6sB1 ARG 183 HD3 0.01 -0.08 -0.01 -0.04 3.22 3.09 3i6sB1 LYS 184 H -0.01 -0.15 -0.70 -0.55 8.42 7.01 3i6sB1 LYS 184 HA -0.04 0.33 0.84 -0.75 4.32 4.71 3i6sB1 LYS 184 HB2 0.01 0.03 -0.14 -0.04 1.87 1.74 3i6sB1 LYS 184 HB3 0.03 -0.13 -0.19 -0.04 1.79 1.46 3i6sB1 LYS 184 HG2 0.14 -0.07 -0.17 -0.04 1.46 1.32 3i6sB1 LYS 184 HG3 0.06 -0.07 -0.45 -0.04 1.46 0.96 3i6sB1 LYS 184 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 3i6sB1 LYS 184 HD3 0.10 0.05 0.11 -0.04 1.68 1.89 3i6sB1 LYS 184 HE2 0.00 -0.11 0.01 -0.04 2.99 2.85 3i6sB1 LYS 184 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.88 3i6sB1 LEU 185 H 0.01 0.11 -0.01 -0.55 8.37 7.94 3i6sB1 LEU 185 HA -0.07 0.13 0.79 -0.75 4.35 4.44 3i6sB1 LEU 185 HB2 -0.00 0.10 0.17 -0.04 1.64 1.86 3i6sB1 LEU 185 HB3 -0.01 -0.06 0.28 -0.04 1.64 1.81 3i6sB1 LEU 185 HG -0.20 -0.05 -0.02 -0.04 1.64 1.33 3i6sB1 LEU 185 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.82 3i6sB1 LEU 185 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 3i6sB1 ILE 186 H -0.16 0.44 0.15 -0.55 8.25 8.13 3i6sB1 ILE 186 HA -0.01 0.16 0.36 -0.75 4.18 3.94 3i6sB1 ILE 186 HB -0.18 -0.06 -0.00 -0.04 1.89 1.61 3i6sB1 ILE 186 HG12 -0.51 0.13 -0.08 -0.04 1.49 0.99 3i6sB1 ILE 186 HG13 -0.95 -0.08 -0.36 -0.04 1.21 -0.22 3i6sB1 ILE 186 HG23 -0.16 0.06 -0.17 -0.04 0.93 0.62 3i6sB1 ILE 186 HD13 -1.09 0.00 -0.12 -0.04 0.88 -0.36 3i6sB1 GLY 187 H -0.07 0.38 0.10 -0.55 8.43 8.30 3i6sB1 GLY 187 HA2 0.24 0.24 0.69 -0.51 4.01 4.67 3i6sB1 GLY 187 HA3 0.35 -0.04 0.22 -0.51 4.01 4.02 3i6sB1 ALA 188 H 0.03 0.60 0.29 -0.55 8.40 8.78 3i6sB1 ALA 188 HA -0.16 0.17 0.81 -0.75 4.34 4.40 3i6sB1 ALA 188 HB3 -0.10 -0.01 -0.08 -0.04 1.41 1.17 3i6sB1 ASN 189 H -0.18 0.68 0.32 -0.55 8.53 8.80 3i6sB1 ASN 189 HA -0.18 0.09 0.83 -0.75 4.76 4.76 3i6sB1 ASN 189 HB2 -0.11 0.05 -0.21 -0.04 2.88 2.56 3i6sB1 ASN 189 HB3 0.08 -0.02 -0.01 -0.04 2.79 2.80 3i6sB1 ASN 189 HD21 -0.06 -0.02 -0.00 -0.04 7.03 6.91 3i6sB1 ASN 189 HD22 0.11 0.03 -0.04 -0.04 7.74 7.80 3i6sB1 TYR 190 H -0.66 0.26 0.18 -0.55 8.29 7.52 3i6sB1 TYR 190 HA 0.02 0.19 0.89 -0.75 4.56 4.91 3i6sB1 TYR 190 HB2 0.25 0.02 -0.10 -0.04 3.06 3.20 3i6sB1 TYR 190 HB3 -0.09 0.01 -0.35 -0.04 2.98 2.51 3i6sB1 TYR 190 HD2 -0.04 -0.06 -0.29 -0.04 7.15 6.73 3i6sB1 TYR 190 HE2 -0.09 0.13 -0.19 -0.04 6.85 6.66 3i6sB1 PHE 191 H 0.58 0.62 0.18 -0.55 8.34 9.17 3i6sB1 PHE 191 HA 0.05 0.09 0.94 -0.75 4.62 4.94 3i6sB1 PHE 191 HB2 0.23 0.03 0.12 -0.04 3.15 3.48 3i6sB1 PHE 191 HB3 0.09 -0.10 0.02 -0.04 3.06 3.02 3i6sB1 PHE 191 HD2 0.13 0.03 -0.24 -0.04 7.28 7.16 3i6sB1 PHE 191 HE2 0.21 0.03 -0.18 -0.04 7.38 7.40 3i6sB1 PHE 191 HZ 0.29 0.07 -0.12 -0.04 7.32 7.51 3i6sB1 ASN 192 H 0.04 0.20 0.13 -0.55 8.53 8.35 3i6sB1 ASN 192 HA -0.08 0.23 0.87 -0.75 4.76 5.02 3i6sB1 ASN 192 HB2 -0.42 -0.02 0.06 -0.04 2.88 2.46 3i6sB1 ASN 192 HB3 -0.63 0.09 -0.18 -0.04 2.79 2.02 3i6sB1 ASN 192 HD21 0.08 0.08 -0.08 -0.04 7.03 7.07 3i6sB1 ASN 192 HD22 -0.08 -0.01 -0.10 -0.04 7.74 7.51 3i6sB1 LYS 193 H 0.02 0.15 0.03 -0.55 8.42 8.07 3i6sB1 LYS 193 HA -0.08 0.11 0.36 -0.75 4.32 3.96 3i6sB1 LYS 193 HB2 0.01 -0.00 0.07 -0.04 1.87 1.91 3i6sB1 LYS 193 HB3 -0.04 0.07 -0.03 -0.04 1.79 1.74 3i6sB1 LYS 193 HG2 -0.04 0.05 0.03 -0.04 1.46 1.45 3i6sB1 LYS 193 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.38 3i6sB1 LYS 193 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 3i6sB1 LYS 193 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3i6sB1 LYS 193 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 3i6sB1 LYS 193 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 3i6sB1 GLY 194 H -0.04 0.09 -0.23 -0.55 8.43 7.70 3i6sB1 GLY 194 HA2 -0.24 0.10 0.38 -0.51 4.01 3.74 3i6sB1 GLY 194 HA3 -0.21 -0.06 0.19 -0.51 4.01 3.42 3i6sB1 ILE 195 H -0.25 0.14 -0.41 -0.55 8.25 7.18 3i6sB1 ILE 195 HA -0.63 0.06 0.28 -0.75 4.18 3.14 3i6sB1 ILE 195 HB -0.20 0.16 0.10 -0.04 1.89 1.91 3i6sB1 ILE 195 HG12 0.25 0.05 -0.20 -0.04 1.49 1.55 3i6sB1 ILE 195 HG13 0.14 -0.15 -0.13 -0.04 1.21 1.03 3i6sB1 ILE 195 HG23 -0.07 0.02 -0.26 -0.04 0.93 0.57 3i6sB1 ILE 195 HD13 -0.11 0.05 -0.09 -0.04 0.88 0.69 3i6sB1 LEU 196 H -0.18 0.34 -0.10 -0.55 8.37 7.89 3i6sB1 LEU 196 HA -0.10 0.15 0.16 -0.75 4.35 3.81 3i6sB1 LEU 196 HB2 -0.10 -0.04 0.10 -0.04 1.64 1.56 3i6sB1 LEU 196 HB3 -0.07 0.02 -0.03 -0.04 1.64 1.52 3i6sB1 LEU 196 HG -0.13 0.07 -0.01 -0.04 1.64 1.53 3i6sB1 LEU 196 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3i6sB1 LEU 196 HD23 -0.08 0.01 -0.08 -0.04 0.89 0.70 3i6sB1 ALA 197 H -0.14 0.58 -0.01 -0.55 8.40 8.28 3i6sB1 ALA 197 HA -0.08 0.00 0.39 -0.75 4.34 3.90 3i6sB1 ALA 197 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.28 3i6sB1 ASN 198 H -0.29 0.39 -0.44 -0.55 8.53 7.65 3i6sB1 ASN 198 HA -0.06 -0.05 0.39 -0.75 4.76 4.29 3i6sB1 ASN 198 HB2 -0.43 -0.04 0.13 -0.04 2.88 2.51 3i6sB1 ASN 198 HB3 -0.22 0.22 0.14 -0.04 2.79 2.89 3i6sB1 ASN 198 HD21 0.17 -0.07 -0.04 -0.04 7.03 7.05 3i6sB1 ASN 198 HD22 0.12 0.08 -0.12 -0.04 7.74 7.78 3i6sB1 ASP 199 H -0.09 0.36 -0.42 -0.55 8.40 7.70 3i6sB1 ASP 199 HA -0.02 0.08 0.58 -0.75 4.63 4.52 3i6sB1 ASP 199 HB2 0.01 0.17 -0.12 -0.04 2.71 2.73 3i6sB1 ASP 199 HB3 0.00 -0.02 0.01 -0.04 2.70 2.66 3i6sB1 PRO 200 HA -0.04 0.03 0.41 -0.51 4.44 4.33 3i6sB1 PRO 200 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.18 3i6sB1 PRO 200 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.01 3i6sB1 PRO 200 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 3i6sB1 PRO 200 HG3 -0.04 0.08 0.03 -0.04 2.03 2.06 3i6sB1 PRO 200 HD2 -0.02 0.01 0.15 -0.04 3.68 3.78 3i6sB1 PRO 200 HD3 -0.03 0.31 0.07 -0.04 3.65 3.96 3i6sB1 THR 201 H -0.01 0.06 -0.57 -0.55 8.28 7.20 3i6sB1 THR 201 HA -0.01 0.09 0.45 -0.75 4.39 4.17 3i6sB1 THR 201 HB -0.00 -0.00 -0.01 -0.04 4.32 4.27 3i6sB1 THR 201 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 3i6sB1 VAL 202 H -0.02 0.42 -0.34 -0.55 8.24 7.75 3i6sB1 VAL 202 HA 0.00 0.02 0.41 -0.75 4.13 3.81 3i6sB1 VAL 202 HB -0.02 0.09 0.02 -0.04 2.12 2.16 3i6sB1 VAL 202 HG13 0.00 -0.05 -0.30 -0.04 0.97 0.58 3i6sB1 VAL 202 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 3i6sB1 ASN 203 H 0.01 0.16 0.11 -0.55 8.53 8.26 3i6sB1 ASN 203 HA -0.01 0.17 0.81 -0.75 4.76 4.99 3i6sB1 ASN 203 HB2 0.01 -0.03 0.18 -0.04 2.88 3.00 3i6sB1 ASN 203 HB3 0.01 -0.00 -0.01 -0.04 2.79 2.74 3i6sB1 ASN 203 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 3i6sB1 ASN 203 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 3i6sB1 ILE 204 H -0.02 0.25 -0.06 -0.55 8.25 7.87 3i6sB1 ILE 204 HA 0.02 0.02 0.48 -0.75 4.18 3.94 3i6sB1 ILE 204 HB -0.04 0.04 0.07 -0.04 1.89 1.91 3i6sB1 ILE 204 HG12 -0.09 -0.03 -0.12 -0.04 1.49 1.21 3i6sB1 ILE 204 HG13 -0.07 0.08 -0.15 -0.04 1.21 1.03 3i6sB1 ILE 204 HG23 -0.01 -0.04 -0.35 -0.04 0.93 0.49 3i6sB1 ILE 204 HD13 -0.29 0.00 -0.08 -0.04 0.88 0.48 3i6sB1 THR 205 H 0.05 0.15 0.18 -0.55 8.28 8.10 3i6sB1 THR 205 HA 0.03 0.09 0.22 -0.75 4.39 3.98 3i6sB1 THR 205 HB 0.06 -0.07 0.11 -0.04 4.32 4.38 3i6sB1 THR 205 HG23 0.04 0.01 -0.05 -0.04 1.22 1.18 3i6sB1 MET 206 H 0.09 0.03 -0.16 -0.55 8.47 7.88 3i6sB1 MET 206 HA 0.02 0.21 0.90 -0.75 4.52 4.90 3i6sB1 MET 206 HB2 0.06 -0.01 -0.05 -0.04 2.15 2.11 3i6sB1 MET 206 HB3 0.07 -0.05 0.18 -0.04 2.03 2.19 3i6sB1 MET 206 HG2 0.03 0.07 -0.15 -0.04 2.63 2.54 3i6sB1 MET 206 HG3 -0.03 -0.02 -0.13 -0.04 2.56 2.34 3i6sB1 MET 206 HE3 0.06 -0.00 -0.13 -0.04 2.10 1.99 3i6sB1 ASN 207 H -0.00 0.28 -0.14 -0.55 8.53 8.12 3i6sB1 ASN 207 HA 0.06 0.10 0.41 -0.75 4.76 4.57 3i6sB1 ASN 207 HB2 0.00 0.19 0.06 -0.04 2.88 3.10 3i6sB1 ASN 207 HB3 -0.01 -0.08 0.25 -0.04 2.79 2.90 3i6sB1 ASN 207 HD21 0.03 -0.02 -0.00 -0.04 7.03 7.00 3i6sB1 ASN 207 HD22 0.01 0.03 0.04 -0.04 7.74 7.79 3i6sB1 SER 208 H -0.18 0.69 0.05 -0.55 8.46 8.47 3i6sB1 SER 208 HA -2.14 0.14 0.34 -0.75 4.49 2.07 3i6sB1 SER 208 HB2 -0.48 -0.03 0.01 -0.04 3.95 3.41 3i6sB1 SER 208 HB3 -0.30 -0.09 -0.18 -0.04 3.93 3.32 3i6sB1 ALA 209 H -0.74 0.25 -0.03 -0.55 8.40 7.34 3i6sB1 ALA 209 HA -0.26 0.11 0.49 -0.75 4.34 3.92 3i6sB1 ALA 209 HB3 -0.46 0.01 -0.07 -0.04 1.41 0.85 3i6sB1 ARG 210 H -0.20 0.01 -0.40 -0.55 8.46 7.33 3i6sB1 ARG 210 HA 0.04 0.36 0.64 -0.75 4.34 4.63 3i6sB1 ARG 210 HB2 0.10 0.06 0.02 -0.04 1.90 2.04 3i6sB1 ARG 210 HB3 -0.01 -0.06 -0.06 -0.04 1.80 1.63 3i6sB1 ARG 210 HG2 0.08 -0.04 -0.33 -0.04 1.67 1.34 3i6sB1 ARG 210 HG3 -0.13 0.00 0.04 -0.04 1.67 1.54 3i6sB1 ARG 210 HD2 -0.14 0.07 -0.05 -0.04 3.22 3.05 3i6sB1 ARG 210 HD3 -0.16 -0.05 -0.06 -0.04 3.22 2.91 3i6sB1 ASP 211 H 0.14 0.42 -0.03 -0.55 8.40 8.38 3i6sB1 ASP 211 HA -0.01 0.37 0.53 -0.75 4.63 4.77 3i6sB1 ASP 211 HB2 0.07 0.06 -0.54 -0.04 2.71 2.26 3i6sB1 ASP 211 HB3 0.20 0.00 -0.18 -0.04 2.70 2.68 3i6sB1 THR 212 H 0.00 0.24 0.19 -0.55 8.28 8.16 3i6sB1 THR 212 HA 0.08 0.28 0.90 -0.75 4.39 4.89 3i6sB1 THR 212 HB 0.06 0.04 0.15 -0.04 4.32 4.53 3i6sB1 THR 212 HG23 0.08 0.04 -0.13 -0.04 1.22 1.17 3i6sB1 ASP 213 H -0.01 -0.08 -0.05 -0.55 8.40 7.71 3i6sB1 ASP 213 HA -0.00 0.30 0.94 -0.75 4.63 5.12 3i6sB1 ASP 213 HB2 0.01 0.06 -0.03 -0.04 2.71 2.70 3i6sB1 ASP 213 HB3 0.01 -0.08 0.11 -0.04 2.70 2.70 3i6sB1 GLY 214 H -0.04 -0.04 -0.02 -0.55 8.43 7.80 3i6sB1 GLY 214 HA2 -0.34 0.03 0.30 -0.51 4.01 3.49 3i6sB1 GLY 214 HA3 -0.51 0.39 0.81 -0.51 4.01 4.20 3i6sB1 HIS 215 H 0.15 0.18 -0.20 -0.55 8.41 7.99 3i6sB1 HIS 215 HA 0.10 0.13 0.30 -0.75 4.63 4.40 3i6sB1 HIS 215 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 3i6sB1 HIS 215 HB3 0.04 -0.01 0.06 -0.04 3.20 3.24 3i6sB1 HIS 215 HD2 -0.05 0.02 0.01 -0.04 6.97 6.90 3i6sB1 HIS 215 HE1 -0.18 0.04 0.10 -0.04 7.75 7.66 3i6sB1 GLY 216 H 0.14 -0.04 -0.30 -0.55 8.43 7.68 3i6sB1 GLY 216 HA2 0.17 0.07 0.24 -0.51 4.01 3.98 3i6sB1 GLY 216 HA3 0.09 0.21 0.15 -0.51 4.01 3.95 3i6sB1 THR 217 H 0.09 0.01 -0.31 -0.55 8.28 7.52 3i6sB1 THR 217 HA 0.17 0.06 0.45 -0.75 4.39 4.32 3i6sB1 THR 217 HB 0.10 0.18 0.00 -0.04 4.32 4.56 3i6sB1 THR 217 HG23 0.36 0.01 -0.23 -0.04 1.22 1.32 3i6sB1 HIS 218 H 0.23 0.52 -0.11 -0.55 8.41 8.50 3i6sB1 HIS 218 HA 0.09 0.11 0.29 -0.75 4.63 4.37 3i6sB1 HIS 218 HB2 0.16 0.04 0.01 -0.04 3.26 3.43 3i6sB1 HIS 218 HB3 -0.03 -0.00 0.01 -0.04 3.20 3.13 3i6sB1 HIS 218 HD2 0.10 0.22 -0.19 -0.04 6.97 7.06 3i6sB1 HIS 218 HE1 0.02 0.11 -0.12 -0.04 7.75 7.71 3i6sB1 CYS 219 H 0.09 0.54 -0.15 -0.55 8.50 8.44 3i6sB1 CYS 219 HA 0.01 0.05 0.29 -0.75 4.58 4.18 3i6sB1 CYS 219 HB2 0.09 0.05 0.05 -0.04 2.97 3.12 3i6sB1 CYS 219 HB3 0.07 -0.03 -0.05 -0.04 2.97 2.91 3i6sB1 ALA 220 H 0.11 0.45 -0.32 -0.55 8.40 8.10 3i6sB1 ALA 220 HA 0.07 0.02 0.29 -0.75 4.34 3.97 3i6sB1 ALA 220 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 3i6sB1 SER 221 H 0.23 0.53 -0.17 -0.55 8.46 8.50 3i6sB1 SER 221 HA 0.14 0.09 0.37 -0.75 4.49 4.34 3i6sB1 SER 221 HB2 -0.09 -0.01 0.03 -0.04 3.95 3.83 3i6sB1 SER 221 HB3 -0.25 -0.04 0.07 -0.04 3.93 3.66 3i6sB1 ILE 222 H -0.06 0.52 -0.16 -0.55 8.25 7.99 3i6sB1 ILE 222 HA -0.12 0.07 0.37 -0.75 4.18 3.75 3i6sB1 ILE 222 HB -0.12 0.11 0.07 -0.04 1.89 1.91 3i6sB1 ILE 222 HG12 -0.17 0.02 -0.08 -0.04 1.49 1.21 3i6sB1 ILE 222 HG13 -0.26 0.23 -0.01 -0.04 1.21 1.12 3i6sB1 ILE 222 HG23 -0.51 0.02 -0.20 -0.04 0.93 0.21 3i6sB1 ILE 222 HD13 -0.02 -0.02 -0.13 -0.04 0.88 0.67 3i6sB1 THR 223 H -0.01 0.39 -0.35 -0.55 8.28 7.76 3i6sB1 THR 223 HA -0.04 0.11 0.46 -0.75 4.39 4.17 3i6sB1 THR 223 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3i6sB1 THR 223 HG23 0.03 0.05 -0.17 -0.04 1.22 1.08 3i6sB1 ALA 224 H 0.03 0.41 -0.06 -0.55 8.40 8.23 3i6sB1 ALA 224 HA -0.05 0.19 0.59 -0.75 4.34 4.31 3i6sB1 ALA 224 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.24 3i6sB1 GLY 225 H -0.02 0.51 0.09 -0.55 8.43 8.46 3i6sB1 GLY 225 HA2 -0.02 0.07 0.55 -0.51 4.01 4.10 3i6sB1 GLY 225 HA3 -0.08 -0.06 0.37 -0.51 4.01 3.73 3i6sB1 ASN 226 H -0.08 0.75 0.44 -0.55 8.53 9.09 3i6sB1 ASN 226 HA -0.20 0.24 0.72 -0.75 4.76 4.76 3i6sB1 ASN 226 HB2 -0.02 0.17 0.20 -0.04 2.88 3.20 3i6sB1 ASN 226 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.71 3i6sB1 ASN 226 HD21 0.04 -0.41 0.06 -0.04 7.03 6.67 3i6sB1 ASN 226 HD22 0.02 0.60 0.07 -0.04 7.74 8.39 3i6sB1 PHE 227 H -0.08 0.07 0.16 -0.55 8.34 7.94 3i6sB1 PHE 227 HA -0.02 0.31 0.47 -0.75 4.62 4.62 3i6sB1 PHE 227 HB2 -0.03 -0.08 0.10 -0.04 3.15 3.10 3i6sB1 PHE 227 HB3 -0.02 -0.07 -0.06 -0.04 3.06 2.86 3i6sB1 PHE 227 HD2 -0.02 -0.02 -0.02 -0.04 7.28 7.18 3i6sB1 PHE 227 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 3i6sB1 PHE 227 HZ -0.26 -0.01 -0.07 -0.04 7.32 6.94 3i6sB1 ALA 228 H 0.04 0.55 0.23 -0.55 8.40 8.68 3i6sB1 ALA 228 HA 0.01 0.09 0.84 -0.75 4.34 4.53 3i6sB1 ALA 228 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 3i6sB1 LYS 229 H -0.00 0.14 0.07 -0.55 8.42 8.07 3i6sB1 LYS 229 HA -0.02 0.02 0.45 -0.75 4.32 4.02 3i6sB1 LYS 229 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.91 3i6sB1 LYS 229 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 3i6sB1 LYS 229 HG2 0.00 0.00 -0.04 -0.04 1.46 1.38 3i6sB1 LYS 229 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 3i6sB1 LYS 229 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.62 3i6sB1 LYS 229 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3i6sB1 LYS 229 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 3i6sB1 LYS 229 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 3i6sB1 GLY 230 H -0.04 0.11 0.10 -0.55 8.43 8.06 3i6sB1 GLY 230 HA2 -0.05 -0.01 0.34 -0.51 4.01 3.78 3i6sB1 GLY 230 HA3 -0.05 -0.03 0.21 -0.51 4.01 3.64 3i6sB1 VAL 231 H -0.14 0.49 0.12 -0.55 8.24 8.16 3i6sB1 VAL 231 HA -0.15 0.14 0.92 -0.75 4.13 4.29 3i6sB1 VAL 231 HB -0.61 -0.07 -0.00 -0.04 2.12 1.39 3i6sB1 VAL 231 HG13 -0.53 0.02 -0.24 -0.04 0.97 0.19 3i6sB1 VAL 231 HG23 -0.44 0.04 -0.19 -0.04 0.95 0.33 3i6sB1 SER 232 H -0.09 0.23 0.17 -0.55 8.46 8.23 3i6sB1 SER 232 HA -0.01 0.27 0.09 -0.75 4.49 4.09 3i6sB1 SER 232 HB2 0.00 0.25 -0.38 -0.04 3.95 3.78 3i6sB1 SER 232 HB3 -0.04 0.09 -0.38 -0.04 3.93 3.56 3i6sB1 HIS 233 H 0.13 0.86 -0.03 -0.55 8.41 8.82 3i6sB1 HIS 233 HA -0.16 0.30 0.91 -0.75 4.63 4.92 3i6sB1 HIS 233 HB2 -0.01 -0.01 -0.16 -0.04 3.26 3.04 3i6sB1 HIS 233 HB3 -0.02 0.04 0.01 -0.04 3.20 3.19 3i6sB1 HIS 233 HD2 0.10 -0.01 -0.04 -0.04 6.97 6.98 3i6sB1 HIS 233 HE1 -0.01 0.06 -0.00 -0.04 7.75 7.76 3i6sB1 PHE 234 H -0.59 0.23 -0.08 -0.55 8.34 7.35 3i6sB1 PHE 234 HA -0.11 0.02 0.26 -0.75 4.62 4.03 3i6sB1 PHE 234 HB2 -0.08 0.14 -0.00 -0.04 3.15 3.17 3i6sB1 PHE 234 HB3 -0.13 0.13 0.14 -0.04 3.06 3.15 3i6sB1 PHE 234 HD2 -0.79 0.03 -0.13 -0.04 7.28 6.35 3i6sB1 PHE 234 HE2 -0.34 0.00 -0.07 -0.04 7.38 6.93 3i6sB1 PHE 234 HZ -0.23 -0.07 -0.29 -0.04 7.32 6.69 3i6sB1 GLY 235 H -0.04 0.04 -0.41 -0.55 8.43 7.46 3i6sB1 GLY 235 HA2 -0.08 -0.02 0.20 -0.51 4.01 3.59 3i6sB1 GLY 235 HA3 -0.17 0.15 0.53 -0.51 4.01 4.01 3i6sB1 TYR 236 H 0.18 0.50 -0.64 -0.55 8.29 7.78 3i6sB1 TYR 236 HA 0.02 0.14 0.54 -0.75 4.56 4.51 3i6sB1 TYR 236 HB2 -0.19 0.07 0.01 -0.04 3.06 2.91 3i6sB1 TYR 236 HB3 -0.47 -0.03 -0.04 -0.04 2.98 2.40 3i6sB1 TYR 236 HD2 0.07 0.18 -0.05 -0.04 7.15 7.31 3i6sB1 TYR 236 HE2 -0.05 0.11 -0.12 -0.04 6.85 6.75 3i6sB1 ALA 237 H 0.31 0.13 0.05 -0.55 8.40 8.35 3i6sB1 ALA 237 HA 0.18 0.05 0.25 -0.75 4.34 4.07 3i6sB1 ALA 237 HB3 0.27 0.00 -0.10 -0.04 1.41 1.54 3i6sB1 PRO 238 HA -0.01 0.33 0.51 -0.51 4.44 4.75 3i6sB1 PRO 238 HB2 -0.03 -0.03 -0.07 -0.04 2.28 2.11 3i6sB1 PRO 238 HB3 -0.03 -0.02 -0.09 -0.04 2.02 1.83 3i6sB1 PRO 238 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.93 3i6sB1 PRO 238 HG3 -0.04 0.11 0.01 -0.04 2.03 2.06 3i6sB1 PRO 238 HD2 0.03 0.01 0.09 -0.04 3.68 3.77 3i6sB1 PRO 238 HD3 0.02 0.16 -0.20 -0.04 3.65 3.59 3i6sB1 GLY 239 H -0.04 0.43 0.29 -0.55 8.43 8.56 3i6sB1 GLY 239 HA2 -0.00 -0.05 0.28 -0.51 4.01 3.72 3i6sB1 GLY 239 HA3 0.02 0.23 0.75 -0.51 4.01 4.49 3i6sB1 THR 240 H 0.04 0.22 0.17 -0.55 8.28 8.17 3i6sB1 THR 240 HA -0.02 0.26 1.01 -0.75 4.39 4.88 3i6sB1 THR 240 HB 0.12 0.04 0.10 -0.04 4.32 4.54 3i6sB1 THR 240 HG23 0.18 0.02 -0.33 -0.04 1.22 1.05 3i6sB1 ALA 241 H -0.11 0.43 0.20 -0.55 8.40 8.37 3i6sB1 ALA 241 HA -0.00 0.23 0.38 -0.75 4.34 4.20 3i6sB1 ALA 241 HB3 -0.16 -0.02 -0.11 -0.04 1.41 1.08 3i6sB1 ARG 242 H 0.00 0.45 0.11 -0.55 8.46 8.48 3i6sB1 ARG 242 HA -0.18 0.14 -0.05 -0.75 4.34 3.49 3i6sB1 ARG 242 HB2 -0.67 0.08 -0.01 -0.04 1.90 1.25 3i6sB1 ARG 242 HB3 -0.39 -0.07 -0.19 -0.04 1.80 1.11 3i6sB1 ARG 242 HG2 0.06 0.08 -0.23 -0.04 1.67 1.55 3i6sB1 ARG 242 HG3 -0.03 -0.06 -0.14 -0.04 1.67 1.40 3i6sB1 ARG 242 HD2 0.32 -0.10 -0.24 -0.04 3.22 3.16 3i6sB1 ARG 242 HD3 0.10 -0.04 -0.36 -0.04 3.22 2.88 3i6sB1 GLY 243 H -0.17 0.91 0.07 -0.55 8.43 8.69 3i6sB1 GLY 243 HA2 -0.04 0.17 0.40 -0.51 4.01 4.03 3i6sB1 GLY 243 HA3 -0.06 -0.09 -0.12 -0.51 4.01 3.23 3i6sB1 VAL 244 H 0.02 0.56 0.21 -0.55 8.24 8.48 3i6sB1 VAL 244 HA 0.25 -0.04 0.43 -0.75 4.13 4.03 3i6sB1 VAL 244 HB 0.19 0.00 0.20 -0.04 2.12 2.47 3i6sB1 VAL 244 HG13 0.09 0.08 0.02 -0.04 0.97 1.11 3i6sB1 VAL 244 HG23 0.20 -0.02 0.06 -0.04 0.95 1.15 3i6sB1 ALA 245 H 0.01 0.31 -0.44 -0.55 8.40 7.74 3i6sB1 ALA 245 HA -0.10 0.09 0.66 -0.75 4.34 4.24 3i6sB1 ALA 245 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 3i6sB1 PRO 246 HA -0.32 0.24 0.16 -0.51 4.44 4.01 3i6sB1 PRO 246 HB2 -0.60 -0.04 -0.04 -0.04 2.28 1.56 3i6sB1 PRO 246 HB3 -1.14 -0.08 0.09 -0.04 2.02 0.84 3i6sB1 PRO 246 HG2 -1.19 -0.09 -0.06 -0.04 2.03 0.66 3i6sB1 PRO 246 HG3 -0.47 0.22 -0.09 -0.04 2.03 1.65 3i6sB1 PRO 246 HD2 -1.00 -0.02 0.04 -0.04 3.68 2.66 3i6sB1 PRO 246 HD3 -0.21 0.29 -0.53 -0.04 3.65 3.16 3i6sB1 ARG 247 H -0.26 0.39 -0.28 -0.55 8.46 7.76 3i6sB1 ARG 247 HA -0.11 0.20 0.99 -0.75 4.34 4.66 3i6sB1 ARG 247 HB2 -0.15 0.05 -0.08 -0.04 1.90 1.68 3i6sB1 ARG 247 HB3 -0.09 -0.03 0.11 -0.04 1.80 1.75 3i6sB1 ARG 247 HG2 -0.05 -0.01 -0.12 -0.04 1.67 1.45 3i6sB1 ARG 247 HG3 -0.11 -0.13 -0.29 -0.04 1.67 1.09 3i6sB1 ARG 247 HD2 -0.08 0.09 -0.03 -0.04 3.22 3.16 3i6sB1 ARG 247 HD3 -0.04 0.10 -0.03 -0.04 3.22 3.22 3i6sB1 ALA 248 H -0.12 0.31 -0.10 -0.55 8.40 7.94 3i6sB1 ALA 248 HA -0.08 0.37 0.44 -0.75 4.34 4.32 3i6sB1 ALA 248 HB3 -0.05 -0.05 0.05 -0.04 1.41 1.31 3i6sB1 ARG 249 H -0.10 0.55 0.38 -0.55 8.46 8.73 3i6sB1 ARG 249 HA -0.11 0.22 0.75 -0.75 4.34 4.44 3i6sB1 ARG 249 HB2 -0.26 -0.20 0.13 -0.04 1.90 1.53 3i6sB1 ARG 249 HB3 -0.28 -0.09 0.09 -0.04 1.80 1.48 3i6sB1 ARG 249 HG2 -0.11 0.26 0.23 -0.04 1.67 2.01 3i6sB1 ARG 249 HG3 -0.16 -0.16 0.03 -0.04 1.67 1.34 3i6sB1 ARG 249 HD2 -0.12 -0.08 0.09 -0.04 3.22 3.07 3i6sB1 ARG 249 HD3 -0.09 0.04 0.02 -0.04 3.22 3.14 3i6sB1 LEU 250 H -0.13 0.74 0.43 -0.55 8.37 8.86 3i6sB1 LEU 250 HA -0.08 0.27 0.99 -0.75 4.35 4.77 3i6sB1 LEU 250 HB2 -0.06 0.10 0.13 -0.04 1.64 1.77 3i6sB1 LEU 250 HB3 -0.11 -0.15 -0.06 -0.04 1.64 1.28 3i6sB1 LEU 250 HG 0.01 0.22 -0.21 -0.04 1.64 1.62 3i6sB1 LEU 250 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 3i6sB1 LEU 250 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 3i6sB1 ALA 251 H -0.05 0.57 0.22 -0.55 8.40 8.60 3i6sB1 ALA 251 HA -0.12 0.16 0.92 -0.75 4.34 4.54 3i6sB1 ALA 251 HB3 0.02 -0.00 -0.09 -0.04 1.41 1.29 3i6sB1 VAL 252 H -0.15 0.81 0.18 -0.55 8.24 8.53 3i6sB1 VAL 252 HA 0.03 0.15 0.86 -0.75 4.13 4.41 3i6sB1 VAL 252 HB -0.12 0.03 0.21 -0.04 2.12 2.20 3i6sB1 VAL 252 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 3i6sB1 VAL 252 HG23 -0.12 0.01 -0.11 -0.04 0.95 0.69 3i6sB1 TYR 253 H 0.26 0.64 0.28 -0.55 8.29 8.93 3i6sB1 TYR 253 HA 0.29 0.29 0.91 -0.75 4.56 5.29 3i6sB1 TYR 253 HB2 0.18 -0.05 0.02 -0.04 3.06 3.16 3i6sB1 TYR 253 HB3 0.34 -0.07 -0.08 -0.04 2.98 3.13 3i6sB1 TYR 253 HD2 0.33 -0.02 -0.19 -0.04 7.15 7.23 3i6sB1 TYR 253 HE2 0.20 0.03 -0.21 -0.04 6.85 6.82 3i6sB1 LYS 254 H 0.24 0.71 0.34 -0.55 8.42 9.15 3i6sB1 LYS 254 HA 0.06 0.05 0.85 -0.75 4.32 4.52 3i6sB1 LYS 254 HB2 -0.09 0.01 0.03 -0.04 1.87 1.78 3i6sB1 LYS 254 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 3i6sB1 LYS 254 HG2 -0.65 -0.12 -0.44 -0.04 1.46 0.22 3i6sB1 LYS 254 HG3 -0.36 -0.10 -0.31 -0.04 1.46 0.64 3i6sB1 LYS 254 HD2 -0.33 0.03 -0.25 -0.04 1.69 1.11 3i6sB1 LYS 254 HD3 -0.48 0.16 -0.00 -0.04 1.68 1.32 3i6sB1 LYS 254 HE2 -2.52 -0.20 -0.15 -0.04 2.99 0.07 3i6sB1 LYS 254 HE3 -0.66 0.18 0.03 -0.04 2.99 2.50 3i6sB1 PHE 255 H -0.12 0.15 0.23 -0.55 8.34 8.05 3i6sB1 PHE 255 HA 0.39 0.25 0.89 -0.75 4.62 5.40 3i6sB1 PHE 255 HB2 0.12 -0.14 -0.19 -0.04 3.15 2.91 3i6sB1 PHE 255 HB3 0.09 0.09 -0.19 -0.04 3.06 3.01 3i6sB1 PHE 255 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.14 3i6sB1 PHE 255 HE2 -0.22 0.06 -0.09 -0.04 7.38 7.09 3i6sB1 PHE 255 HZ -1.21 0.00 -0.11 -0.04 7.32 5.96 3i6sB1 SER 256 H -0.53 0.07 0.10 -0.55 8.46 7.55 3i6sB1 SER 256 HA -0.11 0.14 0.96 -0.75 4.49 4.73 3i6sB1 SER 256 HB2 -1.07 -0.03 -0.04 -0.04 3.95 2.77 3i6sB1 SER 256 HB3 -0.36 0.04 0.14 -0.04 3.93 3.71 3i6sB1 PHE 257 H 0.25 0.58 0.24 -0.55 8.34 8.86 3i6sB1 PHE 257 HA 0.01 0.23 0.91 -0.75 4.62 5.02 3i6sB1 PHE 257 HB2 0.08 0.14 0.06 -0.04 3.15 3.39 3i6sB1 PHE 257 HB3 0.04 -0.17 0.02 -0.04 3.06 2.91 3i6sB1 PHE 257 HD2 0.05 0.03 -0.20 -0.04 7.28 7.12 3i6sB1 PHE 257 HE2 0.06 0.10 -0.15 -0.04 7.38 7.34 3i6sB1 PHE 257 HZ 0.22 -0.07 -0.25 -0.04 7.32 7.18 3i6sB1 ASN 258 H 0.13 0.19 0.14 -0.55 8.53 8.44 3i6sB1 ASN 258 HA 0.07 0.10 0.38 -0.75 4.76 4.56 3i6sB1 ASN 258 HB2 0.07 0.03 0.14 -0.04 2.88 3.07 3i6sB1 ASN 258 HB3 0.09 -0.07 0.09 -0.04 2.79 2.86 3i6sB1 ASN 258 HD21 0.04 0.03 0.04 -0.04 7.03 7.10 3i6sB1 ASN 258 HD22 0.05 -0.02 0.07 -0.04 7.74 7.80 3i6sB1 GLU 259 H 0.18 -0.02 -0.34 -0.55 8.60 7.88 3i6sB1 GLU 259 HA 0.08 0.16 0.41 -0.75 4.29 4.18 3i6sB1 GLU 259 HB2 0.08 -0.05 -0.05 -0.04 2.09 2.03 3i6sB1 GLU 259 HB3 0.07 0.05 0.04 -0.04 1.99 2.11 3i6sB1 GLU 259 HG2 0.04 0.07 -0.07 -0.04 2.34 2.34 3i6sB1 GLU 259 HG3 0.06 0.07 -0.04 -0.04 2.34 2.39 3i6sB1 GLY 260 H 0.19 0.47 -0.41 -0.55 8.43 8.13 3i6sB1 GLY 260 HA2 0.10 0.04 0.24 -0.51 4.01 3.88 3i6sB1 GLY 260 HA3 0.25 0.12 0.61 -0.51 4.01 4.48 3i6sB1 THR 261 H -0.02 0.27 0.14 -0.55 8.28 8.12 3i6sB1 THR 261 HA 0.26 0.25 0.97 -0.75 4.39 5.11 3i6sB1 THR 261 HB 0.09 0.01 0.12 -0.04 4.32 4.50 3i6sB1 THR 261 HG23 0.25 -0.00 -0.18 -0.04 1.22 1.25 3i6sB1 PHE 262 H 0.43 0.32 0.12 -0.55 8.34 8.66 3i6sB1 PHE 262 HA 0.07 0.27 1.10 -0.75 4.62 5.31 3i6sB1 PHE 262 HB2 0.09 -0.03 0.03 -0.04 3.15 3.20 3i6sB1 PHE 262 HB3 0.04 -0.13 -0.02 -0.04 3.06 2.90 3i6sB1 PHE 262 HD2 0.05 -0.07 -0.23 -0.04 7.28 6.99 3i6sB1 PHE 262 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 3i6sB1 PHE 262 HZ 0.02 0.07 -0.02 -0.04 7.32 7.35 3i6sB1 THR 263 H -0.01 0.30 0.14 -0.55 8.28 8.17 3i6sB1 THR 263 HA -0.11 0.06 0.41 -0.75 4.39 4.00 3i6sB1 THR 263 HB -0.04 -0.00 0.16 -0.04 4.32 4.40 3i6sB1 THR 263 HG23 -0.09 0.02 -0.19 -0.04 1.22 0.91 3i6sB1 SER 264 H 0.09 0.13 -0.19 -0.55 8.46 7.94 3i6sB1 SER 264 HA -0.03 0.13 0.33 -0.75 4.49 4.16 3i6sB1 SER 264 HB2 -0.00 0.08 0.00 -0.04 3.95 3.99 3i6sB1 SER 264 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 3i6sB1 ASP 265 H 0.14 0.12 -0.27 -0.55 8.40 7.83 3i6sB1 ASP 265 HA 0.08 0.01 0.46 -0.75 4.63 4.44 3i6sB1 ASP 265 HB2 0.31 0.12 0.23 -0.04 2.71 3.32 3i6sB1 ASP 265 HB3 0.35 0.20 0.10 -0.04 2.70 3.31 3i6sB1 LEU 266 H -0.05 0.50 -0.08 -0.55 8.37 8.19 3i6sB1 LEU 266 HA -0.87 0.03 0.42 -0.75 4.35 3.17 3i6sB1 LEU 266 HB2 -0.79 -0.03 0.00 -0.04 1.64 0.78 3i6sB1 LEU 266 HB3 -0.28 0.24 0.19 -0.04 1.64 1.74 3i6sB1 LEU 266 HG -0.28 -0.01 -0.24 -0.04 1.64 1.07 3i6sB1 LEU 266 HD13 -0.75 -0.00 -0.08 -0.04 0.93 0.05 3i6sB1 LEU 266 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.49 3i6sB1 ILE 267 H -0.16 0.50 -0.11 -0.55 8.25 7.93 3i6sB1 ILE 267 HA -0.16 0.03 0.34 -0.75 4.18 3.63 3i6sB1 ILE 267 HB -0.09 0.06 0.10 -0.04 1.89 1.92 3i6sB1 ILE 267 HG12 -0.09 0.06 -0.01 -0.04 1.49 1.41 3i6sB1 ILE 267 HG13 -0.12 0.06 0.01 -0.04 1.21 1.13 3i6sB1 ILE 267 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.68 3i6sB1 ILE 267 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 3i6sB1 ALA 268 H -0.14 0.52 -0.20 -0.55 8.40 8.03 3i6sB1 ALA 268 HA -0.14 0.04 0.38 -0.75 4.34 3.86 3i6sB1 ALA 268 HB3 -0.06 0.00 0.08 -0.04 1.41 1.39 3i6sB1 ALA 269 H -0.46 0.49 -0.36 -0.55 8.40 7.52 3i6sB1 ALA 269 HA -1.60 0.02 0.34 -0.75 4.34 2.35 3i6sB1 ALA 269 HB3 -0.28 0.03 -0.02 -0.04 1.41 1.09 3i6sB1 MET 270 H -0.30 0.54 -0.04 -0.55 8.47 8.13 3i6sB1 MET 270 HA -0.24 0.04 0.35 -0.75 4.52 3.91 3i6sB1 MET 270 HB2 -0.17 0.04 0.13 -0.04 2.15 2.10 3i6sB1 MET 270 HB3 -0.12 0.05 -0.12 -0.04 2.03 1.81 3i6sB1 MET 270 HG2 -0.12 -0.01 -0.05 -0.04 2.63 2.41 3i6sB1 MET 270 HG3 -0.16 -0.03 -0.06 -0.04 2.56 2.27 3i6sB1 MET 270 HE3 -0.05 0.04 -0.18 -0.04 2.10 1.88 3i6sB1 ASP 271 H -0.18 0.62 -0.15 -0.55 8.40 8.14 3i6sB1 ASP 271 HA -0.09 0.04 0.32 -0.75 4.63 4.15 3i6sB1 ASP 271 HB2 -0.11 0.04 0.08 -0.04 2.71 2.68 3i6sB1 ASP 271 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.56 3i6sB1 GLN 272 H -0.19 0.46 -0.32 -0.55 8.47 7.86 3i6sB1 GLN 272 HA 0.02 0.01 0.37 -0.75 4.36 4.00 3i6sB1 GLN 272 HB2 0.12 0.02 0.10 -0.04 2.15 2.35 3i6sB1 GLN 272 HB3 0.05 0.11 0.08 -0.04 2.02 2.22 3i6sB1 GLN 272 HG2 0.55 -0.07 -0.06 -0.04 2.40 2.78 3i6sB1 GLN 272 HG3 0.38 0.02 -0.20 -0.04 2.39 2.55 3i6sB1 GLN 272 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 3i6sB1 GLN 272 HE22 0.09 0.01 -0.03 -0.04 7.69 7.73 3i6sB1 ALA 273 H -0.33 0.45 -0.30 -0.55 8.40 7.67 3i6sB1 ALA 273 HA -0.20 0.01 0.34 -0.75 4.34 3.73 3i6sB1 ALA 273 HB3 -0.65 0.02 0.01 -0.04 1.41 0.75 3i6sB1 VAL 274 H -0.11 0.60 -0.04 -0.55 8.24 8.14 3i6sB1 VAL 274 HA -0.00 0.10 0.40 -0.75 4.13 3.87 3i6sB1 VAL 274 HB -0.05 0.02 0.09 -0.04 2.12 2.14 3i6sB1 VAL 274 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.78 3i6sB1 VAL 274 HG23 -0.05 0.02 -0.05 -0.04 0.95 0.83 3i6sB1 ALA 275 H -0.03 0.59 -0.20 -0.55 8.40 8.22 3i6sB1 ALA 275 HA -0.01 0.01 0.36 -0.75 4.34 3.95 3i6sB1 ALA 275 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.42 3i6sB1 ASP 276 H 0.04 0.32 -0.50 -0.55 8.40 7.71 3i6sB1 ASP 276 HA -0.10 0.01 0.44 -0.75 4.63 4.23 3i6sB1 ASP 276 HB2 0.28 0.11 0.11 -0.04 2.71 3.17 3i6sB1 ASP 276 HB3 -0.12 -0.12 0.05 -0.04 2.70 2.47 3i6sB1 GLY 277 H 0.08 0.47 -0.43 -0.55 8.43 8.00 3i6sB1 GLY 277 HA2 0.09 0.09 0.27 -0.51 4.01 3.94 3i6sB1 GLY 277 HA3 0.13 0.04 0.51 -0.51 4.01 4.18 3i6sB1 VAL 278 H 0.19 0.24 -0.05 -0.55 8.24 8.07 3i6sB1 VAL 278 HA 0.19 0.00 0.41 -0.75 4.13 3.99 3i6sB1 VAL 278 HB 0.13 0.11 -0.09 -0.04 2.12 2.23 3i6sB1 VAL 278 HG13 0.06 -0.06 -0.28 -0.04 0.97 0.64 3i6sB1 VAL 278 HG23 0.27 -0.04 -0.14 -0.04 0.95 0.99 3i6sB1 ASP 279 H 0.05 0.34 0.34 -0.55 8.40 8.59 3i6sB1 ASP 279 HA 0.05 0.18 0.64 -0.75 4.63 4.75 3i6sB1 ASP 279 HB2 0.02 0.05 0.25 -0.04 2.71 2.99 3i6sB1 ASP 279 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 3i6sB1 MET 280 H 0.04 0.34 0.30 -0.55 8.47 8.61 3i6sB1 MET 280 HA 0.04 0.20 0.73 -0.75 4.52 4.74 3i6sB1 MET 280 HB2 0.04 -0.07 -0.04 -0.04 2.15 2.04 3i6sB1 MET 280 HB3 0.04 -0.03 0.02 -0.04 2.03 2.03 3i6sB1 MET 280 HG2 0.04 0.00 -0.64 -0.04 2.63 1.99 3i6sB1 MET 280 HG3 0.04 -0.02 -0.20 -0.04 2.56 2.34 3i6sB1 MET 280 HE3 0.07 0.01 -0.11 -0.04 2.10 2.03 3i6sB1 ILE 281 H 0.04 0.63 0.30 -0.55 8.25 8.67 3i6sB1 ILE 281 HA 0.05 0.17 1.08 -0.75 4.18 4.73 3i6sB1 ILE 281 HB 0.02 0.01 0.04 -0.04 1.89 1.92 3i6sB1 ILE 281 HG12 -0.02 -0.02 -0.12 -0.04 1.49 1.29 3i6sB1 ILE 281 HG13 0.01 0.04 -0.54 -0.04 1.21 0.68 3i6sB1 ILE 281 HG23 0.02 -0.04 -0.23 -0.04 0.93 0.64 3i6sB1 ILE 281 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 3i6sB1 SER 282 H 0.08 0.85 0.36 -0.55 8.46 9.20 3i6sB1 SER 282 HA 0.08 0.23 1.06 -0.75 4.49 5.10 3i6sB1 SER 282 HB2 0.07 0.02 -0.08 -0.04 3.95 3.92 3i6sB1 SER 282 HB3 0.09 0.02 0.12 -0.04 3.93 4.11 3i6sB1 ILE 283 H 0.11 0.78 0.28 -0.55 8.25 8.88 3i6sB1 ILE 283 HA 0.25 0.15 0.87 -0.75 4.18 4.70 3i6sB1 ILE 283 HB 0.13 0.03 -0.13 -0.04 1.89 1.88 3i6sB1 ILE 283 HG12 0.33 -0.15 -0.17 -0.04 1.49 1.46 3i6sB1 ILE 283 HG13 0.35 0.13 0.05 -0.04 1.21 1.71 3i6sB1 ILE 283 HG23 0.10 0.01 0.03 -0.04 0.93 1.03 3i6sB1 ILE 283 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.77 3i6sB1 SER 284 H 0.35 0.28 0.05 -0.55 8.46 8.59 3i6sB1 SER 284 HA 0.12 0.07 0.89 -0.75 4.49 4.81 3i6sB1 SER 284 HB2 0.30 0.03 0.19 -0.04 3.95 4.42 3i6sB1 SER 284 HB3 0.14 -0.14 0.21 -0.04 3.93 4.11 3i6sB1 TYR 285 H 0.24 0.40 -0.21 -0.55 8.29 8.17 3i6sB1 TYR 285 HA -0.03 0.14 0.67 -0.75 4.56 4.58 3i6sB1 TYR 285 HB2 0.16 -0.02 -0.09 -0.04 3.06 3.07 3i6sB1 TYR 285 HB3 0.00 -0.04 -0.04 -0.04 2.98 2.86 3i6sB1 TYR 285 HD2 0.09 -0.09 -0.18 -0.04 7.15 6.93 3i6sB1 TYR 285 HE2 -0.05 0.04 0.05 -0.04 6.85 6.86 3i6sB1 GLY 286 H -0.14 0.29 0.13 -0.55 8.43 8.16 3i6sB1 GLY 286 HA2 0.04 0.05 0.55 -0.51 4.01 4.13 3i6sB1 GLY 286 HA3 -0.02 0.10 0.20 -0.51 4.01 3.77 3i6sB1 TYR 287 H 0.14 0.15 0.16 -0.55 8.29 8.20 3i6sB1 TYR 287 HA -0.08 0.21 0.91 -0.75 4.56 4.84 3i6sB1 TYR 287 HB2 -0.06 -0.09 0.06 -0.04 3.06 2.93 3i6sB1 TYR 287 HB3 -0.10 0.14 0.05 -0.04 2.98 3.02 3i6sB1 TYR 287 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 3i6sB1 TYR 287 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 3i6sB1 ARG 288 H -0.24 0.20 0.15 -0.55 8.46 8.01 3i6sB1 ARG 288 HA -0.87 0.17 0.92 -0.75 4.34 3.81 3i6sB1 ARG 288 HB2 -0.97 -0.01 0.02 -0.04 1.90 0.89 3i6sB1 ARG 288 HB3 -1.65 0.06 0.04 -0.04 1.80 0.21 3i6sB1 ARG 288 HG2 0.13 0.19 -0.17 -0.04 1.67 1.77 3i6sB1 ARG 288 HG3 -0.13 -0.13 -0.50 -0.04 1.67 0.86 3i6sB1 ARG 288 HD2 -0.05 -0.02 -0.17 -0.04 3.22 2.95 3i6sB1 ARG 288 HD3 -0.21 -0.09 -0.11 -0.04 3.22 2.77 3i6sB1 PHE 289 H -4.03 0.19 0.11 -0.55 8.34 4.06 3i6sB1 PHE 289 HA -2.21 0.06 0.27 -0.75 4.62 2.00 3i6sB1 PHE 289 HB2 -0.40 0.18 0.12 -0.04 3.15 3.01 3i6sB1 PHE 289 HB3 -0.38 0.00 0.16 -0.04 3.06 2.79 3i6sB1 PHE 289 HD2 -0.19 0.05 -0.07 -0.04 7.28 7.02 3i6sB1 PHE 289 HE2 0.04 0.03 -0.03 -0.04 7.38 7.38 3i6sB1 PHE 289 HZ 0.02 0.03 -0.03 -0.04 7.32 7.30 3i6sB1 ILE 290 H -0.74 0.08 -0.22 -0.55 8.25 6.82 3i6sB1 ILE 290 HA -0.10 0.29 0.90 -0.75 4.18 4.52 3i6sB1 ILE 290 HB -0.11 0.02 -0.07 -0.04 1.89 1.69 3i6sB1 ILE 290 HG12 -0.05 0.01 -0.42 -0.04 1.49 0.98 3i6sB1 ILE 290 HG13 -0.11 0.04 -0.29 -0.04 1.21 0.82 3i6sB1 ILE 290 HG23 -0.13 0.05 -0.28 -0.04 0.93 0.53 3i6sB1 ILE 290 HD13 -0.20 -0.01 -0.32 -0.04 0.88 0.31 3i6sB1 PRO 291 HA 0.05 0.08 0.52 -0.51 4.44 4.57 3i6sB1 PRO 291 HB2 -1.14 -0.13 -0.02 -0.04 2.28 0.95 3i6sB1 PRO 291 HB3 -0.15 0.18 0.10 -0.04 2.02 2.11 3i6sB1 PRO 291 HG2 -0.56 -0.08 0.00 -0.04 2.03 1.35 3i6sB1 PRO 291 HG3 -0.18 0.10 0.05 -0.04 2.03 1.96 3i6sB1 PRO 291 HD2 -0.09 0.09 0.23 -0.04 3.68 3.86 3i6sB1 PRO 291 HD3 0.01 0.40 0.11 -0.04 3.65 4.13 3i6sB1 LEU 292 H -0.02 0.25 0.18 -0.55 8.37 8.24 3i6sB1 LEU 292 HA 0.06 0.04 0.30 -0.75 4.35 3.99 3i6sB1 LEU 292 HB2 0.14 -0.01 0.11 -0.04 1.64 1.84 3i6sB1 LEU 292 HB3 0.24 0.04 -0.04 -0.04 1.64 1.85 3i6sB1 LEU 292 HG 0.24 0.13 0.14 -0.04 1.64 2.11 3i6sB1 LEU 292 HD13 0.44 0.02 -0.01 -0.04 0.93 1.33 3i6sB1 LEU 292 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 3i6sB1 TYR 293 H -0.70 0.09 -0.30 -0.55 8.29 6.83 3i6sB1 TYR 293 HA -0.14 0.16 0.36 -0.75 4.56 4.18 3i6sB1 TYR 293 HB2 -0.19 0.02 0.15 -0.04 3.06 3.00 3i6sB1 TYR 293 HB3 -0.42 0.05 0.03 -0.04 2.98 2.60 3i6sB1 TYR 293 HD2 -0.68 0.04 -0.16 -0.04 7.15 6.30 3i6sB1 TYR 293 HE2 -0.09 0.05 -0.03 -0.04 6.85 6.73 3i6sB1 GLU 294 H -0.26 0.56 -0.55 -0.55 8.60 7.81 3i6sB1 GLU 294 HA -0.03 0.17 0.68 -0.75 4.29 4.36 3i6sB1 GLU 294 HB2 -0.16 0.08 -0.04 -0.04 2.09 1.93 3i6sB1 GLU 294 HB3 -0.07 -0.06 0.11 -0.04 1.99 1.93 3i6sB1 GLU 294 HG2 0.06 0.03 -0.05 -0.04 2.34 2.35 3i6sB1 GLU 294 HG3 -0.02 -0.11 -0.40 -0.04 2.34 1.78 3i6sB1 ASP 295 H -0.05 0.45 -0.20 -0.55 8.40 8.05 3i6sB1 ASP 295 HA -0.05 0.07 0.62 -0.75 4.63 4.52 3i6sB1 ASP 295 HB2 0.04 0.17 -0.15 -0.04 2.71 2.72 3i6sB1 ASP 295 HB3 0.07 0.12 0.19 -0.04 2.70 3.04 3i6sB1 ALA 296 H -0.12 0.24 0.13 -0.55 8.40 8.10 3i6sB1 ALA 296 HA -0.06 0.13 0.20 -0.75 4.34 3.85 3i6sB1 ALA 296 HB3 -0.15 0.01 0.06 -0.04 1.41 1.28 3i6sB1 ILE 297 H 0.06 0.07 -0.10 -0.55 8.25 7.73 3i6sB1 ILE 297 HA 0.01 0.09 0.29 -0.75 4.18 3.83 3i6sB1 ILE 297 HB 0.12 -0.06 0.01 -0.04 1.89 1.92 3i6sB1 ILE 297 HG12 0.05 0.06 -0.07 -0.04 1.49 1.49 3i6sB1 ILE 297 HG13 0.14 -0.14 -0.03 -0.04 1.21 1.14 3i6sB1 ILE 297 HG23 0.08 0.05 -0.12 -0.04 0.93 0.90 3i6sB1 ILE 297 HD13 0.20 0.00 -0.16 -0.04 0.88 0.88 3i6sB1 SER 298 H 0.11 0.04 -0.39 -0.55 8.46 7.67 3i6sB1 SER 298 HA 0.33 0.08 0.39 -0.75 4.49 4.54 3i6sB1 SER 298 HB2 0.14 -0.11 0.01 -0.04 3.95 3.95 3i6sB1 SER 298 HB3 0.22 0.20 0.09 -0.04 3.93 4.40 3i6sB1 ILE 299 H 0.10 0.60 -0.03 -0.55 8.25 8.38 3i6sB1 ILE 299 HA 0.01 0.07 0.41 -0.75 4.18 3.92 3i6sB1 ILE 299 HB -0.01 0.00 0.10 -0.04 1.89 1.94 3i6sB1 ILE 299 HG12 -0.02 -0.04 -0.06 -0.04 1.49 1.32 3i6sB1 ILE 299 HG13 0.02 0.22 -0.04 -0.04 1.21 1.37 3i6sB1 ILE 299 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 3i6sB1 ILE 299 HD13 -0.03 -0.00 -0.28 -0.04 0.88 0.52 3i6sB1 ALA 300 H 0.02 0.46 -0.16 -0.55 8.40 8.18 3i6sB1 ALA 300 HA -0.03 0.04 0.38 -0.75 4.34 3.99 3i6sB1 ALA 300 HB3 -0.05 -0.02 0.04 -0.04 1.41 1.33 3i6sB1 SER 301 H 0.14 0.44 -0.27 -0.55 8.46 8.21 3i6sB1 SER 301 HA 0.07 0.01 0.38 -0.75 4.49 4.20 3i6sB1 SER 301 HB2 0.48 -0.01 0.11 -0.04 3.95 4.49 3i6sB1 SER 301 HB3 0.30 0.11 -0.01 -0.04 3.93 4.28 3i6sB1 PHE 302 H 0.11 0.66 -0.09 -0.55 8.34 8.46 3i6sB1 PHE 302 HA -0.87 -0.03 0.41 -0.75 4.62 3.37 3i6sB1 PHE 302 HB2 -1.09 -0.02 0.08 -0.04 3.15 2.08 3i6sB1 PHE 302 HB3 -0.45 0.25 0.09 -0.04 3.06 2.91 3i6sB1 PHE 302 HD2 -1.72 0.00 -0.24 -0.04 7.28 5.29 3i6sB1 PHE 302 HE2 -0.40 0.02 -0.15 -0.04 7.38 6.81 3i6sB1 PHE 302 HZ -0.19 -0.06 -0.25 -0.04 7.32 6.78 3i6sB1 GLY 303 H 0.00 0.36 -0.32 -0.55 8.43 7.92 3i6sB1 GLY 303 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.86 3i6sB1 GLY 303 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74 3i6sB1 ALA 304 H -0.05 0.45 -0.08 -0.55 8.40 8.18 3i6sB1 ALA 304 HA -0.05 0.00 0.38 -0.75 4.34 3.92 3i6sB1 ALA 304 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3i6sB1 MET 305 H -0.15 0.77 -0.01 -0.55 8.47 8.53 3i6sB1 MET 305 HA -0.13 0.06 0.38 -0.75 4.52 4.07 3i6sB1 MET 305 HB2 -0.21 0.11 0.12 -0.04 2.15 2.13 3i6sB1 MET 305 HB3 -0.55 0.06 0.16 -0.04 2.03 1.66 3i6sB1 MET 305 HG2 -1.20 -0.07 -0.07 -0.04 2.63 1.25 3i6sB1 MET 305 HG3 -0.51 -0.04 -0.28 -0.04 2.56 1.69 3i6sB1 MET 305 HE3 -0.14 0.03 -0.12 -0.04 2.10 1.83 3i6sB1 MET 306 H -0.32 0.62 -0.15 -0.55 8.47 8.08 3i6sB1 MET 306 HA -0.18 -0.13 0.43 -0.75 4.52 3.89 3i6sB1 MET 306 HB2 -0.10 0.19 0.15 -0.04 2.15 2.35 3i6sB1 MET 306 HB3 -0.06 -0.07 0.11 -0.04 2.03 1.96 3i6sB1 MET 306 HG2 -0.58 0.52 0.12 -0.04 2.63 2.64 3i6sB1 MET 306 HG3 0.03 -0.09 -0.05 -0.04 2.56 2.41 3i6sB1 MET 306 HE3 0.07 -0.02 -0.07 -0.04 2.10 2.03 3i6sB1 LYS 307 H -0.08 0.38 -0.65 -0.55 8.42 7.52 3i6sB1 LYS 307 HA -0.02 0.12 0.89 -0.75 4.32 4.56 3i6sB1 LYS 307 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 3i6sB1 LYS 307 HB3 -0.01 -0.03 0.16 -0.04 1.79 1.86 3i6sB1 LYS 307 HG2 -0.03 -0.08 -0.32 -0.04 1.46 0.99 3i6sB1 LYS 307 HG3 -0.04 0.27 0.00 -0.04 1.46 1.65 3i6sB1 LYS 307 HD2 -0.02 -0.02 -0.07 -0.04 1.69 1.55 3i6sB1 LYS 307 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 3i6sB1 LYS 307 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 3i6sB1 LYS 307 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 3i6sB1 GLY 308 H -0.05 0.49 -0.16 -0.55 8.43 8.16 3i6sB1 GLY 308 HA2 0.00 -0.10 0.36 -0.51 4.01 3.76 3i6sB1 GLY 308 HA3 0.02 0.06 0.37 -0.51 4.01 3.94 3i6sB1 VAL 309 H -0.02 0.52 -0.15 -0.55 8.24 8.04 3i6sB1 VAL 309 HA 0.02 0.33 0.97 -0.75 4.13 4.70 3i6sB1 VAL 309 HB -0.01 -0.11 0.00 -0.04 2.12 1.97 3i6sB1 VAL 309 HG13 0.02 -0.03 -0.46 -0.04 0.97 0.45 3i6sB1 VAL 309 HG23 0.02 0.07 -0.13 -0.04 0.95 0.87 3i6sB1 LEU 310 H 0.03 0.33 0.15 -0.55 8.37 8.33 3i6sB1 LEU 310 HA 0.02 0.07 0.59 -0.75 4.35 4.28 3i6sB1 LEU 310 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 3i6sB1 LEU 310 HB3 0.05 0.04 0.08 -0.04 1.64 1.77 3i6sB1 LEU 310 HG 0.04 -0.00 -0.30 -0.04 1.64 1.34 3i6sB1 LEU 310 HD13 0.04 0.00 -0.09 -0.04 0.93 0.83 3i6sB1 LEU 310 HD23 0.05 0.01 -0.10 -0.04 0.89 0.81 3i6sB1 VAL 311 H 0.04 0.19 0.19 -0.55 8.24 8.11 3i6sB1 VAL 311 HA 0.04 0.24 1.03 -0.75 4.13 4.68 3i6sB1 VAL 311 HB 0.07 0.02 0.18 -0.04 2.12 2.34 3i6sB1 VAL 311 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 3i6sB1 VAL 311 HG23 0.03 0.02 -0.14 -0.04 0.95 0.82 3i6sB1 SER 312 H 0.06 0.79 0.37 -0.55 8.46 9.14 3i6sB1 SER 312 HA 0.05 0.27 1.05 -0.75 4.49 5.11 3i6sB1 SER 312 HB2 0.06 -0.04 0.19 -0.04 3.95 4.13 3i6sB1 SER 312 HB3 0.06 0.01 0.02 -0.04 3.93 3.98 3i6sB1 ALA 313 H 0.05 0.73 0.35 -0.55 8.40 8.98 3i6sB1 ALA 313 HA 0.09 0.37 1.05 -0.75 4.34 5.10 3i6sB1 ALA 313 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 3i6sB1 SER 314 H 0.08 0.20 0.26 -0.55 8.46 8.45 3i6sB1 SER 314 HA 0.05 0.22 0.68 -0.75 4.49 4.68 3i6sB1 SER 314 HB2 0.04 -0.27 -0.11 -0.04 3.95 3.56 3i6sB1 SER 314 HB3 0.06 0.23 -0.28 -0.04 3.93 3.90 3i6sB1 ALA 315 H 0.04 0.60 0.33 -0.55 8.40 8.81 3i6sB1 ALA 315 HA 0.03 0.25 0.46 -0.75 4.34 4.33 3i6sB1 ALA 315 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.30 3i6sB1 GLY 316 H 0.02 -0.06 -0.28 -0.55 8.43 7.57 3i6sB1 GLY 316 HA2 -0.00 -0.00 0.23 -0.51 4.01 3.73 3i6sB1 GLY 316 HA3 0.01 0.21 0.70 -0.51 4.01 4.42 3i6sB1 ASN 317 H 0.00 0.18 0.10 -0.55 8.53 8.26 3i6sB1 ASN 317 HA 0.02 0.32 1.04 -0.75 4.76 5.39 3i6sB1 ASN 317 HB2 0.01 0.04 0.12 -0.04 2.88 3.01 3i6sB1 ASN 317 HB3 0.01 0.05 0.17 -0.04 2.79 2.98 3i6sB1 ASN 317 HD21 0.01 -0.16 0.04 -0.04 7.03 6.89 3i6sB1 ASN 317 HD22 -0.00 0.13 0.02 -0.04 7.74 7.84 3i6sB1 ARG 318 H 0.02 0.09 -0.12 -0.55 8.46 7.90 3i6sB1 ARG 318 HA 0.03 0.21 0.93 -0.75 4.34 4.75 3i6sB1 ARG 318 HB2 0.04 0.13 0.08 -0.04 1.90 2.11 3i6sB1 ARG 318 HB3 0.06 0.02 0.19 -0.04 1.80 2.03 3i6sB1 ARG 318 HG2 0.01 -0.16 -0.06 -0.04 1.67 1.42 3i6sB1 ARG 318 HG3 0.04 0.00 0.01 -0.04 1.67 1.68 3i6sB1 ARG 318 HD2 0.04 0.08 0.07 -0.04 3.22 3.37 3i6sB1 ARG 318 HD3 0.02 0.04 -0.19 -0.04 3.22 3.05 3i6sB1 GLY 319 H 0.03 0.38 -0.44 -0.55 8.43 7.85 3i6sB1 GLY 319 HA2 0.03 0.03 0.32 -0.51 4.01 3.88 3i6sB1 GLY 319 HA3 0.03 0.23 -0.29 -0.51 4.01 3.46 3i6sB1 PRO 320 HA 0.03 0.13 0.27 -0.51 4.44 4.35 3i6sB1 PRO 320 HB2 0.02 -0.05 0.08 -0.04 2.28 2.29 3i6sB1 PRO 320 HB3 0.03 0.16 0.14 -0.04 2.02 2.31 3i6sB1 PRO 320 HG2 0.02 -0.03 -0.04 -0.04 2.03 1.95 3i6sB1 PRO 320 HG3 0.02 -0.06 0.06 -0.04 2.03 2.01 3i6sB1 PRO 320 HD2 0.03 -0.01 0.20 -0.04 3.68 3.86 3i6sB1 PRO 320 HD3 0.03 0.08 0.25 -0.04 3.65 3.97 3i6sB1 GLY 321 H 0.03 0.18 -0.06 -0.55 8.43 8.04 3i6sB1 GLY 321 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 3i6sB1 GLY 321 HA3 0.04 0.04 0.28 -0.51 4.01 3.86 3i6sB1 ILE 322 H 0.02 0.02 0.15 -0.55 8.25 7.88 3i6sB1 ILE 322 HA -0.00 0.15 0.38 -0.75 4.18 3.95 3i6sB1 ILE 322 HB 0.00 -0.03 0.14 -0.04 1.89 1.96 3i6sB1 ILE 322 HG12 -0.04 0.04 -0.06 -0.04 1.49 1.38 3i6sB1 ILE 322 HG13 -0.03 0.13 0.16 -0.04 1.21 1.43 3i6sB1 ILE 322 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 3i6sB1 ILE 322 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 3i6sB1 GLY 323 H -0.04 0.66 -0.11 -0.55 8.43 8.40 3i6sB1 GLY 323 HA2 -0.09 0.21 0.20 -0.51 4.01 3.82 3i6sB1 GLY 323 HA3 -0.09 -0.08 0.26 -0.51 4.01 3.58 3i6sB1 SER 324 H 0.00 0.30 -0.07 -0.55 8.46 8.15 3i6sB1 SER 324 HA 0.10 0.13 0.63 -0.75 4.49 4.59 3i6sB1 SER 324 HB2 0.06 -0.09 -0.09 -0.04 3.95 3.79 3i6sB1 SER 324 HB3 0.06 0.05 -0.19 -0.04 3.93 3.81 3i6sB1 LEU 325 H -0.01 0.32 -0.24 -0.55 8.37 7.89 3i6sB1 LEU 325 HA 0.04 0.11 0.41 -0.75 4.35 4.16 3i6sB1 LEU 325 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 3i6sB1 LEU 325 HB3 0.00 -0.01 -0.52 -0.04 1.64 1.07 3i6sB1 LEU 325 HG -0.06 0.06 -0.37 -0.04 1.64 1.23 3i6sB1 LEU 325 HD13 -0.04 0.00 -0.53 -0.04 0.93 0.32 3i6sB1 LEU 325 HD23 -0.03 -0.00 -0.50 -0.04 0.89 0.31 3i6sB1 ASN 326 H 0.05 0.51 0.12 -0.55 8.53 8.67 3i6sB1 ASN 326 HA 0.21 0.11 0.64 -0.75 4.76 4.97 3i6sB1 ASN 326 HB2 0.10 -0.11 0.11 -0.04 2.88 2.95 3i6sB1 ASN 326 HB3 0.10 0.06 -0.19 -0.04 2.79 2.72 3i6sB1 ASN 326 HD21 -0.03 -0.08 -0.21 -0.04 7.03 6.66 3i6sB1 ASN 326 HD22 -0.04 0.03 -0.32 -0.04 7.74 7.37 3i6sB1 ASN 327 H 0.11 0.12 0.09 -0.55 8.53 8.30 3i6sB1 ASN 327 HA 0.04 -0.06 0.23 -0.75 4.76 4.21 3i6sB1 ASN 327 HB2 0.04 0.35 -0.12 -0.04 2.88 3.10 3i6sB1 ASN 327 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 3i6sB1 ASN 327 HD21 0.08 0.44 0.23 -0.04 7.03 7.73 3i6sB1 ASN 327 HD22 0.05 0.57 -0.08 -0.04 7.74 8.24 3i6sB1 GLY 328 H 0.01 -0.02 -0.59 -0.55 8.43 7.29 3i6sB1 GLY 328 HA2 -0.07 0.22 0.37 -0.51 4.01 4.02 3i6sB1 GLY 328 HA3 -0.08 -0.07 0.15 -0.51 4.01 3.50 3i6sB1 SER 329 H -0.20 0.49 -0.32 -0.55 8.46 7.89 3i6sB1 SER 329 HA -0.49 0.23 0.82 -0.75 4.49 4.29 3i6sB1 SER 329 HB2 -0.51 0.03 -0.12 -0.04 3.95 3.31 3i6sB1 SER 329 HB3 -1.75 -0.03 -0.11 -0.04 3.93 1.99 3i6sB1 PRO 330 HA -0.24 0.17 0.27 -0.51 4.44 4.12 3i6sB1 PRO 330 HB2 0.10 -0.00 -0.06 -0.04 2.28 2.28 3i6sB1 PRO 330 HB3 -0.15 0.08 0.03 -0.04 2.02 1.94 3i6sB1 PRO 330 HG2 -0.67 0.03 0.02 -0.04 2.03 1.36 3i6sB1 PRO 330 HG3 -0.61 0.08 0.03 -0.04 2.03 1.49 3i6sB1 PRO 330 HD2 -1.62 0.04 0.11 -0.04 3.68 2.18 3i6sB1 PRO 330 HD3 -0.62 0.19 0.19 -0.04 3.65 3.37 3i6sB1 TRP 331 H -1.06 -0.01 -0.51 -0.55 7.97 5.83 3i6sB1 TRP 331 HA -0.15 0.22 0.65 -0.75 4.62 4.59 3i6sB1 TRP 331 HB2 -0.39 0.05 0.06 -0.04 3.23 2.91 3i6sB1 TRP 331 HB3 -0.60 -0.00 -0.05 -0.04 3.23 2.53 3i6sB1 TRP 331 HD1 -0.03 -0.03 -0.34 -0.04 7.22 6.78 3i6sB1 TRP 331 HE1 0.09 0.09 0.01 -0.04 10.20 10.35 3i6sB1 TRP 331 HE3 0.20 0.03 -0.11 -0.04 7.59 7.67 3i6sB1 TRP 331 HZ2 0.10 -0.05 -0.11 -0.04 7.44 7.33 3i6sB1 TRP 331 HZ3 0.12 0.03 -0.06 -0.04 7.13 7.18 3i6sB1 TRP 331 HH2 0.11 -0.01 -0.06 -0.04 7.19 7.19 3i6sB1 ILE 332 H -0.12 0.57 -0.37 -0.55 8.25 7.79 3i6sB1 ILE 332 HA 0.04 0.14 0.87 -0.75 4.18 4.49 3i6sB1 ILE 332 HB -0.14 0.02 0.02 -0.04 1.89 1.76 3i6sB1 ILE 332 HG12 0.08 0.05 -0.07 -0.04 1.49 1.51 3i6sB1 ILE 332 HG13 0.05 -0.04 -0.51 -0.04 1.21 0.67 3i6sB1 ILE 332 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 3i6sB1 ILE 332 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 3i6sB1 LEU 333 H 0.04 0.71 0.29 -0.55 8.37 8.86 3i6sB1 LEU 333 HA 0.05 0.13 0.86 -0.75 4.35 4.63 3i6sB1 LEU 333 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 3i6sB1 LEU 333 HB3 0.04 0.03 0.22 -0.04 1.64 1.89 3i6sB1 LEU 333 HG 0.04 -0.08 -0.25 -0.04 1.64 1.30 3i6sB1 LEU 333 HD13 0.03 0.00 -0.04 -0.04 0.93 0.87 3i6sB1 LEU 333 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 3i6sB1 CYS 334 H 0.03 0.23 0.10 -0.55 8.50 8.32 3i6sB1 CYS 334 HA 0.03 0.21 0.59 -0.75 4.58 4.66 3i6sB1 CYS 334 HB2 -0.01 0.18 -0.02 -0.04 2.97 3.08 3i6sB1 CYS 334 HB3 0.01 -0.14 0.17 -0.04 2.97 2.96 3i6sB1 VAL 335 H 0.04 0.64 0.35 -0.55 8.24 8.73 3i6sB1 VAL 335 HA 0.03 0.24 0.76 -0.75 4.13 4.41 3i6sB1 VAL 335 HB 0.05 -0.13 0.03 -0.04 2.12 2.03 3i6sB1 VAL 335 HG13 0.05 0.05 -0.34 -0.04 0.97 0.69 3i6sB1 VAL 335 HG23 0.05 0.06 -0.13 -0.04 0.95 0.88 3i6sB1 ALA 336 H 0.03 0.76 0.36 -0.55 8.40 9.00 3i6sB1 ALA 336 HA 0.04 0.01 0.93 -0.75 4.34 4.56 3i6sB1 ALA 336 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 3i6sB1 SER 337 H 0.04 0.15 0.22 -0.55 8.46 8.32 3i6sB1 SER 337 HA 0.06 0.44 0.98 -0.75 4.49 5.22 3i6sB1 SER 337 HB2 0.04 -0.06 -0.17 -0.04 3.95 3.71 3i6sB1 SER 337 HB3 0.02 -0.08 0.08 -0.04 3.93 3.90 3i6sB1 GLY 338 H 0.08 0.66 0.34 -0.55 8.43 8.97 3i6sB1 GLY 338 HA2 0.10 0.25 1.09 -0.51 4.01 4.94 3i6sB1 GLY 338 HA3 0.15 0.09 0.24 -0.51 4.01 3.98 3i6sB1 HIS 339 H 0.25 0.55 0.38 -0.55 8.41 9.04 3i6sB1 HIS 339 HA 0.00 0.00 0.80 -0.75 4.63 4.68 3i6sB1 HIS 339 HB2 -0.04 -0.06 0.15 -0.04 3.26 3.27 3i6sB1 HIS 339 HB3 -0.05 0.22 0.14 -0.04 3.20 3.47 3i6sB1 HIS 339 HD2 -0.01 0.13 -0.19 -0.04 6.97 6.87 3i6sB1 HIS 339 HE1 -0.02 0.03 -0.08 -0.04 7.75 7.63 3i6sB1 THR 340 H -0.04 0.15 0.18 -0.55 8.28 8.02 3i6sB1 THR 340 HA -0.60 0.24 0.86 -0.75 4.39 4.13 3i6sB1 THR 340 HB -1.04 -0.03 0.19 -0.04 4.32 3.40 3i6sB1 THR 340 HG23 -0.15 0.02 0.00 -0.04 1.22 1.05 3i6sB1 ASP 341 H -0.64 0.14 0.07 -0.55 8.40 7.42 3i6sB1 ASP 341 HA -0.10 0.22 0.61 -0.75 4.63 4.61 3i6sB1 ASP 341 HB2 -0.01 0.22 -0.09 -0.04 2.71 2.78 3i6sB1 ASP 341 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 3i6sB1 ARG 342 H -0.17 -0.07 -0.33 -0.55 8.46 7.34 3i6sB1 ARG 342 HA -0.21 0.37 0.91 -0.75 4.34 4.66 3i6sB1 ARG 342 HB2 -0.15 -0.10 0.02 -0.04 1.90 1.64 3i6sB1 ARG 342 HB3 -0.16 -0.01 0.02 -0.04 1.80 1.61 3i6sB1 ARG 342 HG2 -0.53 0.10 0.01 -0.04 1.67 1.21 3i6sB1 ARG 342 HG3 -0.25 -0.02 -0.06 -0.04 1.67 1.30 3i6sB1 ARG 342 HD2 -0.17 0.04 -0.10 -0.04 3.22 2.95 3i6sB1 ARG 342 HD3 -0.12 -0.06 -0.09 -0.04 3.22 2.91 3i6sB1 THR 343 H -0.24 0.61 0.42 -0.55 8.28 8.53 3i6sB1 THR 343 HA -0.09 0.15 0.73 -0.75 4.39 4.43 3i6sB1 THR 343 HB 0.05 0.10 -0.21 -0.04 4.32 4.22 3i6sB1 THR 343 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 3i6sB1 PHE 344 H -0.30 0.20 0.20 -0.55 8.34 7.90 3i6sB1 PHE 344 HA -0.06 0.26 1.20 -0.75 4.62 5.27 3i6sB1 PHE 344 HB2 -1.23 -0.04 0.15 -0.04 3.15 1.99 3i6sB1 PHE 344 HB3 -0.45 0.10 0.15 -0.04 3.06 2.82 3i6sB1 PHE 344 HD2 -0.25 0.03 -0.01 -0.04 7.28 7.02 3i6sB1 PHE 344 HE2 0.05 -0.03 -0.10 -0.04 7.38 7.26 3i6sB1 PHE 344 HZ 0.01 0.05 -0.12 -0.04 7.32 7.22 3i6sB1 ALA 345 H 0.19 0.64 0.30 -0.55 8.40 8.98 3i6sB1 ALA 345 HA 0.04 0.32 0.98 -0.75 4.34 4.92 3i6sB1 ALA 345 HB3 0.29 -0.04 -0.16 -0.04 1.41 1.46 3i6sB1 GLY 346 H -0.01 0.21 -0.14 -0.55 8.43 7.95 3i6sB1 GLY 346 HA2 -0.25 0.75 0.70 -0.51 4.01 4.70 3i6sB1 GLY 346 HA3 -0.21 -0.03 0.33 -0.51 4.01 3.60 3i6sB1 THR 347 H -0.07 0.21 -0.09 -0.55 8.28 7.78 3i6sB1 THR 347 HA -0.04 0.07 0.74 -0.75 4.39 4.41 3i6sB1 THR 347 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 3i6sB1 THR 347 HG23 -0.04 -0.00 -0.25 -0.04 1.22 0.88 3i6sB1 LEU 348 H -0.05 0.90 0.49 -0.55 8.37 9.16 3i6sB1 LEU 348 HA -0.09 0.34 1.04 -0.75 4.35 4.88 3i6sB1 LEU 348 HB2 -0.03 0.02 -0.01 -0.04 1.64 1.58 3i6sB1 LEU 348 HB3 -0.03 -0.06 0.21 -0.04 1.64 1.71 3i6sB1 LEU 348 HG -0.08 -0.05 -0.37 -0.04 1.64 1.11 3i6sB1 LEU 348 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.72 3i6sB1 LEU 348 HD23 -0.02 -0.03 -0.14 -0.04 0.89 0.66 3i6sB1 THR 349 H -0.09 0.79 0.34 -0.55 8.28 8.78 3i6sB1 THR 349 HA -0.09 0.38 1.15 -0.75 4.39 5.07 3i6sB1 THR 349 HB -0.07 -0.07 0.09 -0.04 4.32 4.23 3i6sB1 THR 349 HG23 -0.07 0.05 -0.19 -0.04 1.22 0.97 3i6sB1 LEU 350 H -0.18 0.63 0.20 -0.55 8.37 8.48 3i6sB1 LEU 350 HA -0.26 0.25 0.87 -0.75 4.35 4.46 3i6sB1 LEU 350 HB2 -0.46 -0.09 0.11 -0.04 1.64 1.16 3i6sB1 LEU 350 HB3 -1.32 -0.05 0.14 -0.04 1.64 0.37 3i6sB1 LEU 350 HG -0.38 0.07 -0.05 -0.04 1.64 1.24 3i6sB1 LEU 350 HD13 -0.16 -0.01 -0.27 -0.04 0.93 0.45 3i6sB1 LEU 350 HD23 -0.38 -0.02 -0.07 -0.04 0.89 0.38 3i6sB1 GLY 351 H -0.25 0.51 0.30 -0.55 8.43 8.44 3i6sB1 GLY 351 HA2 0.00 0.07 0.32 -0.51 4.01 3.90 3i6sB1 GLY 351 HA3 0.16 0.04 0.37 -0.51 4.01 4.07 3i6sB1 ASN 352 H -0.25 -0.02 -0.52 -0.55 8.53 7.19 3i6sB1 ASN 352 HA 0.09 0.26 0.74 -0.75 4.76 5.09 3i6sB1 ASN 352 HB2 0.12 0.04 0.14 -0.04 2.88 3.15 3i6sB1 ASN 352 HB3 0.44 0.05 0.00 -0.04 2.79 3.24 3i6sB1 ASN 352 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 3i6sB1 ASN 352 HD22 0.33 0.08 -0.00 -0.04 7.74 8.11 3i6sB1 GLY 353 H -0.07 0.51 -0.34 -0.55 8.43 7.98 3i6sB1 GLY 353 HA2 -0.04 0.05 0.24 -0.51 4.01 3.75 3i6sB1 GLY 353 HA3 -0.02 0.14 0.57 -0.51 4.01 4.18 3i6sB1 LEU 354 H -0.11 -0.02 -0.40 -0.55 8.37 7.29 3i6sB1 LEU 354 HA -0.06 0.07 0.38 -0.75 4.35 3.99 3i6sB1 LEU 354 HB2 -0.07 0.05 0.01 -0.04 1.64 1.58 3i6sB1 LEU 354 HB3 -0.17 -0.11 0.05 -0.04 1.64 1.37 3i6sB1 LEU 354 HG -0.07 0.03 -0.33 -0.04 1.64 1.23 3i6sB1 LEU 354 HD13 -0.04 -0.00 -0.01 -0.04 0.93 0.84 3i6sB1 LEU 354 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.66 3i6sB1 LYS 355 H -0.05 0.16 0.22 -0.55 8.42 8.20 3i6sB1 LYS 355 HA -0.07 0.33 1.14 -0.75 4.32 4.96 3i6sB1 LYS 355 HB2 -0.05 0.08 -0.05 -0.04 1.87 1.81 3i6sB1 LYS 355 HB3 -0.04 -0.04 0.16 -0.04 1.79 1.82 3i6sB1 LYS 355 HG2 -0.05 -0.06 -0.32 -0.04 1.46 0.99 3i6sB1 LYS 355 HG3 -0.05 0.03 -0.16 -0.04 1.46 1.24 3i6sB1 LYS 355 HD2 -0.03 0.01 -0.08 -0.04 1.69 1.55 3i6sB1 LYS 355 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 3i6sB1 LYS 355 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.78 3i6sB1 LYS 355 HE3 -0.03 -0.01 -0.13 -0.04 2.99 2.78 3i6sB1 ILE 356 H -0.06 0.98 0.38 -0.55 8.25 9.00 3i6sB1 ILE 356 HA -0.04 0.16 0.99 -0.75 4.18 4.53 3i6sB1 ILE 356 HB -0.03 0.03 0.11 -0.04 1.89 1.96 3i6sB1 ILE 356 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.33 3i6sB1 ILE 356 HG13 -0.05 -0.04 -0.49 -0.04 1.21 0.59 3i6sB1 ILE 356 HG23 -0.00 -0.02 -0.23 -0.04 0.93 0.63 3i6sB1 ILE 356 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.67 3i6sB1 ARG 357 H -0.05 0.19 0.11 -0.55 8.46 8.16 3i6sB1 ARG 357 HA -0.05 0.08 0.82 -0.75 4.34 4.44 3i6sB1 ARG 357 HB2 -0.16 -0.02 0.07 -0.04 1.90 1.75 3i6sB1 ARG 357 HB3 -0.12 -0.01 0.22 -0.04 1.80 1.86 3i6sB1 ARG 357 HG2 -0.07 0.19 -0.17 -0.04 1.67 1.57 3i6sB1 ARG 357 HG3 -0.30 -0.04 -0.05 -0.04 1.67 1.23 3i6sB1 ARG 357 HD2 -0.19 -0.01 0.01 -0.04 3.22 2.98 3i6sB1 ARG 357 HD3 -0.31 0.02 -0.10 -0.04 3.22 2.78 3i6sB1 GLY 358 H 0.02 0.32 0.13 -0.55 8.43 8.35 3i6sB1 GLY 358 HA2 0.13 0.06 0.67 -0.51 4.01 4.36 3i6sB1 GLY 358 HA3 0.12 -0.01 0.37 -0.51 4.01 3.98 3i6sB1 TRP 359 H 0.36 0.43 0.44 -0.55 7.97 8.66 3i6sB1 TRP 359 HA 0.13 0.45 1.13 -0.75 4.62 5.57 3i6sB1 TRP 359 HB2 0.30 0.03 0.05 -0.04 3.23 3.57 3i6sB1 TRP 359 HB3 0.19 -0.08 0.19 -0.04 3.23 3.49 3i6sB1 TRP 359 HD1 0.11 -0.12 -0.33 -0.04 7.22 6.84 3i6sB1 TRP 359 HE1 0.10 0.06 -0.15 -0.04 10.20 10.17 3i6sB1 TRP 359 HE3 0.22 0.01 0.08 -0.04 7.59 7.85 3i6sB1 TRP 359 HZ2 0.14 0.11 -0.11 -0.04 7.44 7.53 3i6sB1 TRP 359 HZ3 0.10 0.06 0.11 -0.04 7.13 7.35 3i6sB1 TRP 359 HH2 0.34 0.05 -0.06 -0.04 7.19 7.49 3i6sB1 SER 360 H -0.75 0.67 0.21 -0.55 8.46 8.04 3i6sB1 SER 360 HA -0.83 0.06 0.56 -0.75 4.49 3.52 3i6sB1 SER 360 HB2 -0.04 0.03 -0.09 -0.04 3.95 3.81 3i6sB1 SER 360 HB3 -0.04 0.00 -0.20 -0.04 3.93 3.66 3i6sB1 LEU 361 H -1.52 0.14 0.07 -0.55 8.37 6.51 3i6sB1 LEU 361 HA -1.15 0.18 0.59 -0.75 4.35 3.22 3i6sB1 LEU 361 HB2 -0.17 -0.02 -0.10 -0.04 1.64 1.31 3i6sB1 LEU 361 HB3 -0.34 0.04 0.13 -0.04 1.64 1.43 3i6sB1 LEU 361 HG -0.94 0.04 -0.17 -0.04 1.64 0.52 3i6sB1 LEU 361 HD13 -0.13 0.02 -0.05 -0.04 0.93 0.73 3i6sB1 LEU 361 HD23 -1.72 -0.00 0.03 -0.04 0.89 -0.84 3i6sB1 PHE 362 H -0.31 -0.02 0.08 -0.55 8.34 7.54 3i6sB1 PHE 362 HA 0.01 0.41 0.59 -0.75 4.62 4.88 3i6sB1 PHE 362 HB2 -0.08 0.02 0.06 -0.04 3.15 3.11 3i6sB1 PHE 362 HB3 -0.46 -0.08 0.15 -0.04 3.06 2.64 3i6sB1 PHE 362 HD2 -0.26 0.15 -0.14 -0.04 7.28 6.99 3i6sB1 PHE 362 HE2 -0.12 -0.01 -0.16 -0.04 7.38 7.05 3i6sB1 PHE 362 HZ -0.09 -0.02 -0.07 -0.04 7.32 7.10 3i6sB1 PRO 363 HA -0.01 0.20 0.32 -0.51 4.44 4.44 3i6sB1 PRO 363 HB2 -1.02 -0.07 0.19 -0.04 2.28 1.33 3i6sB1 PRO 363 HB3 -0.72 0.04 0.09 -0.04 2.02 1.39 3i6sB1 PRO 363 HG2 -0.67 -0.04 -0.06 -0.04 2.03 1.21 3i6sB1 PRO 363 HG3 -0.50 -0.00 0.02 -0.04 2.03 1.50 3i6sB1 PRO 363 HD2 -1.26 0.05 0.13 -0.04 3.68 2.55 3i6sB1 PRO 363 HD3 -0.26 0.24 0.29 -0.04 3.65 3.88 3i6sB1 ALA 364 H -0.32 0.43 -0.34 -0.55 8.40 7.62 3i6sB1 ALA 364 HA -0.06 0.09 0.32 -0.75 4.34 3.94 3i6sB1 ALA 364 HB3 -0.12 0.02 -0.06 -0.04 1.41 1.21 3i6sB1 ARG 365 H 0.06 0.15 0.02 -0.55 8.46 8.14 3i6sB1 ARG 365 HA 0.18 0.11 0.47 -0.75 4.34 4.34 3i6sB1 ARG 365 HB2 0.05 0.02 0.06 -0.04 1.90 1.99 3i6sB1 ARG 365 HB3 0.07 -0.04 0.17 -0.04 1.80 1.96 3i6sB1 ARG 365 HG2 0.12 -0.02 0.03 -0.04 1.67 1.77 3i6sB1 ARG 365 HG3 0.13 0.05 0.00 -0.04 1.67 1.81 3i6sB1 ARG 365 HD2 0.03 0.04 0.00 -0.04 3.22 3.26 3i6sB1 ARG 365 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 3i6sB1 ALA 366 H 0.16 0.44 0.01 -0.55 8.40 8.46 3i6sB1 ALA 366 HA 0.13 0.01 0.32 -0.75 4.34 4.05 3i6sB1 ALA 366 HB3 -0.43 0.01 0.01 -0.04 1.41 0.96 3i6sB1 PHE 367 H 0.22 0.17 0.12 -0.55 8.34 8.29 3i6sB1 PHE 367 HA 0.10 0.16 0.87 -0.75 4.62 4.99 3i6sB1 PHE 367 HB2 0.05 0.06 0.03 -0.04 3.15 3.25 3i6sB1 PHE 367 HB3 0.04 -0.02 0.21 -0.04 3.06 3.25 3i6sB1 PHE 367 HD2 0.03 0.03 0.01 -0.04 7.28 7.31 3i6sB1 PHE 367 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 3i6sB1 PHE 367 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.23 3i6sB1 VAL 368 H -0.08 0.38 0.02 -0.55 8.24 8.01 3i6sB1 VAL 368 HA -0.25 0.18 0.79 -0.75 4.13 4.10 3i6sB1 VAL 368 HB -0.03 0.10 -0.04 -0.04 2.12 2.10 3i6sB1 VAL 368 HG13 0.18 0.05 -0.23 -0.04 0.97 0.92 3i6sB1 VAL 368 HG23 -0.05 -0.10 -0.13 -0.04 0.95 0.63 3i6sB1 ARG 369 H -0.42 0.33 0.04 -0.55 8.46 7.85 3i6sB1 ARG 369 HA -0.19 0.08 0.98 -0.75 4.34 4.44 3i6sB1 ARG 369 HB2 -0.51 0.01 -0.20 -0.04 1.90 1.15 3i6sB1 ARG 369 HB3 -0.54 0.02 -0.01 -0.04 1.80 1.24 3i6sB1 ARG 369 HG2 -0.06 0.04 -0.26 -0.04 1.67 1.34 3i6sB1 ARG 369 HG3 -0.08 -0.02 -0.02 -0.04 1.67 1.51 3i6sB1 ARG 369 HD2 0.12 0.00 -0.07 -0.04 3.22 3.23 3i6sB1 ARG 369 HD3 0.16 0.00 -0.08 -0.04 3.22 3.26 3i6sB1 ASP 370 H -0.08 0.10 -0.05 -0.55 8.40 7.82 3i6sB1 ASP 370 HA -0.03 -0.04 0.16 -0.75 4.63 3.97 3i6sB1 ASP 370 HB2 -0.02 0.11 -0.09 -0.04 2.71 2.67 3i6sB1 ASP 370 HB3 -0.00 0.00 0.12 -0.04 2.70 2.77 3i6sB1 SER 371 H -0.05 0.42 -0.16 -0.55 8.46 8.12 3i6sB1 SER 371 HA -0.02 0.25 0.93 -0.75 4.49 4.91 3i6sB1 SER 371 HB2 -0.04 -0.09 -0.09 -0.04 3.95 3.69 3i6sB1 SER 371 HB3 -0.02 0.20 -0.02 -0.04 3.93 4.05 3i6sB1 PRO 372 HA 0.03 0.22 0.53 -0.51 4.44 4.71 3i6sB1 PRO 372 HB2 0.01 -0.05 0.07 -0.04 2.28 2.28 3i6sB1 PRO 372 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3i6sB1 PRO 372 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3i6sB1 PRO 372 HG3 0.01 -0.01 0.12 -0.04 2.03 2.12 3i6sB1 PRO 372 HD2 -0.00 0.56 0.42 -0.04 3.68 4.62 3i6sB1 PRO 372 HD3 0.00 0.15 0.36 -0.04 3.65 4.12 3i6sB1 VAL 373 H 0.05 0.64 0.27 -0.55 8.24 8.66 3i6sB1 VAL 373 HA 0.03 0.26 1.03 -0.75 4.13 4.70 3i6sB1 VAL 373 HB 0.12 -0.04 -0.14 -0.04 2.12 2.01 3i6sB1 VAL 373 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 3i6sB1 VAL 373 HG23 0.04 0.00 -0.30 -0.04 0.95 0.65 3i6sB1 ILE 374 H 0.03 0.74 0.34 -0.55 8.25 8.81 3i6sB1 ILE 374 HA 0.05 0.23 1.00 -0.75 4.18 4.70 3i6sB1 ILE 374 HB 0.01 -0.07 0.00 -0.04 1.89 1.80 3i6sB1 ILE 374 HG12 0.01 0.19 0.02 -0.04 1.49 1.67 3i6sB1 ILE 374 HG13 0.01 -0.16 -0.13 -0.04 1.21 0.88 3i6sB1 ILE 374 HG23 0.01 0.03 -0.23 -0.04 0.93 0.70 3i6sB1 ILE 374 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 3i6sB1 TYR 375 H 0.12 0.29 0.09 -0.55 8.29 8.23 3i6sB1 TYR 375 HA -0.00 0.13 0.88 -0.75 4.56 4.81 3i6sB1 TYR 375 HB2 0.01 0.05 -0.05 -0.04 3.06 3.03 3i6sB1 TYR 375 HB3 0.00 0.06 0.15 -0.04 2.98 3.15 3i6sB1 TYR 375 HD2 0.00 0.06 0.01 -0.04 7.15 7.18 3i6sB1 TYR 375 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 3i6sB1 ASN 376 H -0.25 0.25 0.01 -0.55 8.53 8.01 3i6sB1 ASN 376 HA -0.26 0.24 1.05 -0.75 4.76 5.04 3i6sB1 ASN 376 HB2 -0.08 0.12 -0.15 -0.04 2.88 2.73 3i6sB1 ASN 376 HB3 -0.10 0.01 0.10 -0.04 2.79 2.76 3i6sB1 ASN 376 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.95 3i6sB1 ASN 376 HD22 -0.05 0.09 -0.04 -0.04 7.74 7.71 3i6sB1 LYS 377 H -0.37 0.31 0.12 -0.55 8.42 7.93 3i6sB1 LYS 377 HA -0.25 0.04 0.33 -0.75 4.32 3.69 3i6sB1 LYS 377 HB2 -0.12 0.03 0.14 -0.04 1.87 1.87 3i6sB1 LYS 377 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.70 3i6sB1 LYS 377 HG2 -0.14 0.02 0.04 -0.04 1.46 1.34 3i6sB1 LYS 377 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 3i6sB1 LYS 377 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 3i6sB1 LYS 377 HD3 -0.06 -0.08 0.07 -0.04 1.68 1.58 3i6sB1 LYS 377 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 3i6sB1 LYS 377 HE3 0.23 -0.00 -0.03 -0.04 2.99 3.15 3i6sB1 THR 378 H -0.11 0.08 -0.41 -0.55 8.28 7.29 3i6sB1 THR 378 HA -0.04 0.10 0.41 -0.75 4.39 4.10 3i6sB1 THR 378 HB -0.05 0.01 0.00 -0.04 4.32 4.24 3i6sB1 THR 378 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 3i6sB1 LEU 379 H -0.09 0.58 -0.04 -0.55 8.37 8.28 3i6sB1 LEU 379 HA -0.03 0.13 0.95 -0.75 4.35 4.65 3i6sB1 LEU 379 HB2 -0.03 -0.03 0.04 -0.04 1.64 1.59 3i6sB1 LEU 379 HB3 -0.03 0.02 -0.14 -0.04 1.64 1.45 3i6sB1 LEU 379 HG -0.06 -0.08 0.01 -0.04 1.64 1.47 3i6sB1 LEU 379 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.71 3i6sB1 LEU 379 HD23 -0.03 0.03 -0.12 -0.04 0.89 0.73 3i6sB1 SER 380 H -0.12 0.40 0.08 -0.55 8.46 8.29 3i6sB1 SER 380 HA -0.03 0.25 0.38 -0.75 4.49 4.35 3i6sB1 SER 380 HB2 -0.35 -0.11 -0.34 -0.04 3.95 3.11 3i6sB1 SER 380 HB3 -0.08 0.06 -0.03 -0.04 3.93 3.84 3i6sB1 ASP 381 H -0.01 0.04 -0.84 -0.55 8.40 7.04 3i6sB1 ASP 381 HA 0.04 0.07 0.42 -0.75 4.63 4.41 3i6sB1 ASP 381 HB2 0.01 0.04 -0.02 -0.04 2.71 2.70 3i6sB1 ASP 381 HB3 0.01 -0.12 -0.04 -0.04 2.70 2.51 3i6sB1 CYS 382 H 0.01 0.74 0.03 -0.55 8.50 8.73 3i6sB1 CYS 382 HA 0.02 0.02 0.30 -0.75 4.58 4.16 3i6sB1 CYS 382 HB2 0.09 0.16 0.07 -0.04 2.97 3.26 3i6sB1 CYS 382 HB3 0.07 -0.02 0.16 -0.04 2.97 3.14 3i6sB1 SER 383 H 0.01 -0.09 -0.02 -0.55 8.46 7.81 3i6sB1 SER 383 HA 0.00 0.25 0.77 -0.75 4.49 4.76 3i6sB1 SER 383 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 3i6sB1 SER 383 HB3 0.01 0.12 -0.24 -0.04 3.93 3.79 3i6sB1 SER 384 H 0.00 -0.01 0.11 -0.55 8.46 8.01 3i6sB1 SER 384 HA -0.00 0.23 0.98 -0.75 4.49 4.94 3i6sB1 SER 384 HB2 -0.00 0.13 0.05 -0.04 3.95 4.08 3i6sB1 SER 384 HB3 -0.01 0.02 0.20 -0.04 3.93 4.10 3i6sB1 GLU 385 H -0.01 0.24 0.12 -0.55 8.60 8.40 3i6sB1 GLU 385 HA -0.00 0.19 0.45 -0.75 4.29 4.17 3i6sB1 GLU 385 HB2 -0.01 -0.06 0.08 -0.04 2.09 2.06 3i6sB1 GLU 385 HB3 -0.01 0.11 -0.00 -0.04 1.99 2.05 3i6sB1 GLU 385 HG2 -0.01 0.08 -0.02 -0.04 2.34 2.35 3i6sB1 GLU 385 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 3i6sB1 GLU 386 H -0.01 0.05 -0.05 -0.55 8.60 8.05 3i6sB1 GLU 386 HA -0.01 0.16 0.33 -0.75 4.29 4.02 3i6sB1 GLU 386 HB2 -0.00 0.04 0.07 -0.04 2.09 2.15 3i6sB1 GLU 386 HB3 -0.01 -0.09 0.08 -0.04 1.99 1.93 3i6sB1 GLU 386 HG2 -0.01 0.03 -0.35 -0.04 2.34 1.97 3i6sB1 GLU 386 HG3 -0.01 0.05 -0.05 -0.04 2.34 2.29 3i6sB1 LEU 387 H -0.01 -0.02 -0.26 -0.55 8.37 7.54 3i6sB1 LEU 387 HA -0.01 0.09 0.34 -0.75 4.35 4.01 3i6sB1 LEU 387 HB2 -0.01 -0.03 0.14 -0.04 1.64 1.70 3i6sB1 LEU 387 HB3 -0.02 0.03 -0.04 -0.04 1.64 1.57 3i6sB1 LEU 387 HG -0.01 -0.09 0.05 -0.04 1.64 1.55 3i6sB1 LEU 387 HD13 -0.01 0.01 0.08 -0.04 0.93 0.96 3i6sB1 LEU 387 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 3i6sB1 LEU 388 H -0.01 0.42 -0.16 -0.55 8.37 8.08 3i6sB1 LEU 388 HA -0.01 -0.02 0.36 -0.75 4.35 3.93 3i6sB1 LEU 388 HB2 -0.00 0.10 0.12 -0.04 1.64 1.82 3i6sB1 LEU 388 HB3 -0.00 0.07 -0.03 -0.04 1.64 1.64 3i6sB1 LEU 388 HG 0.00 0.03 -0.11 -0.04 1.64 1.52 3i6sB1 LEU 388 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3i6sB1 LEU 388 HD23 -0.00 0.05 0.06 -0.04 0.89 0.96 3i6sB1 SER 389 H -0.01 0.37 -0.46 -0.55 8.46 7.81 3i6sB1 SER 389 HA -0.00 0.09 0.40 -0.75 4.49 4.23 3i6sB1 SER 389 HB2 -0.00 -0.07 0.13 -0.04 3.95 3.97 3i6sB1 SER 389 HB3 -0.00 0.08 0.10 -0.04 3.93 4.06 3i6sB1 GLN 390 H -0.01 0.46 -0.76 -0.55 8.47 7.62 3i6sB1 GLN 390 HA -0.01 0.10 0.70 -0.75 4.36 4.39 3i6sB1 GLN 390 HB2 -0.01 0.17 0.10 -0.04 2.15 2.37 3i6sB1 GLN 390 HB3 -0.01 -0.13 0.10 -0.04 2.02 1.94 3i6sB1 GLN 390 HG2 -0.01 -0.05 -0.07 -0.04 2.40 2.24 3i6sB1 GLN 390 HG3 -0.01 0.34 -0.01 -0.04 2.39 2.67 3i6sB1 GLN 390 HE21 -0.01 -0.07 -0.08 -0.04 6.97 6.77 3i6sB1 GLN 390 HE22 -0.01 0.01 -0.19 -0.04 7.69 7.46 3i6sB1 VAL 391 H -0.01 0.46 -0.11 -0.55 8.24 8.03 3i6sB1 VAL 391 HA -0.01 -0.02 0.73 -0.75 4.13 4.08 3i6sB1 VAL 391 HB -0.01 -0.13 0.05 -0.04 2.12 1.99 3i6sB1 VAL 391 HG13 -0.01 0.01 0.17 -0.04 0.97 1.10 3i6sB1 VAL 391 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 3i6sB1 GLU 392 H -0.00 0.07 0.12 -0.55 8.60 8.24 3i6sB1 GLU 392 HA -0.00 0.08 0.37 -0.75 4.29 3.99 3i6sB1 GLU 392 HB2 -0.00 -0.02 0.06 -0.04 2.09 2.09 3i6sB1 GLU 392 HB3 0.00 -0.05 0.06 -0.04 1.99 1.97 3i6sB1 GLU 392 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.33 3i6sB1 GLU 392 HG3 -0.00 0.11 0.06 -0.04 2.34 2.47 3i6sB1 ASN 393 H 0.00 0.08 0.15 -0.55 8.53 8.22 3i6sB1 ASN 393 HA 0.00 -0.01 0.38 -0.75 4.76 4.38 3i6sB1 ASN 393 HB2 0.00 0.16 -0.14 -0.04 2.88 2.86 3i6sB1 ASN 393 HB3 0.01 -0.04 0.17 -0.04 2.79 2.88 3i6sB1 ASN 393 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3i6sB1 ASN 393 HD22 0.00 0.05 -0.14 -0.04 7.74 7.61 3i6sB1 PRO 394 HA -0.00 0.06 0.32 -0.51 4.44 4.30 3i6sB1 PRO 394 HB2 0.00 0.22 -0.13 -0.04 2.28 2.32 3i6sB1 PRO 394 HB3 -0.00 0.10 0.05 -0.04 2.02 2.13 3i6sB1 PRO 394 HG2 0.00 -0.03 0.06 -0.04 2.03 2.03 3i6sB1 PRO 394 HG3 0.00 0.08 0.06 -0.04 2.03 2.12 3i6sB1 PRO 394 HD2 0.00 -0.11 0.18 -0.04 3.68 3.72 3i6sB1 PRO 394 HD3 0.00 0.36 0.01 -0.04 3.65 3.98 3i6sB1 GLU 395 H 0.01 -0.02 -0.38 -0.55 8.60 7.67 3i6sB1 GLU 395 HA 0.01 0.32 0.41 -0.75 4.29 4.27 3i6sB1 GLU 395 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 3i6sB1 GLU 395 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 3i6sB1 GLU 395 HG2 0.01 0.08 0.04 -0.04 2.34 2.42 3i6sB1 GLU 395 HG3 0.01 -0.10 0.04 -0.04 2.34 2.24 3i6sB1 ASN 396 H 0.01 0.40 -0.26 -0.55 8.53 8.13 3i6sB1 ASN 396 HA 0.01 0.22 0.99 -0.75 4.76 5.22 3i6sB1 ASN 396 HB2 0.01 -0.08 -0.02 -0.04 2.88 2.76 3i6sB1 ASN 396 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 3i6sB1 ASN 396 HD21 0.01 -0.00 0.10 -0.04 7.03 7.10 3i6sB1 ASN 396 HD22 0.02 0.08 0.15 -0.04 7.74 7.95 3i6sB1 THR 397 H 0.00 0.28 -0.09 -0.55 8.28 7.92 3i6sB1 THR 397 HA 0.00 0.29 1.12 -0.75 4.39 5.05 3i6sB1 THR 397 HB 0.00 -0.03 -0.05 -0.04 4.32 4.20 3i6sB1 THR 397 HG23 0.00 0.16 -0.01 -0.04 1.22 1.34 3i6sB1 ILE 398 H 0.00 0.84 0.29 -0.55 8.25 8.84 3i6sB1 ILE 398 HA -0.01 0.28 0.93 -0.75 4.18 4.63 3i6sB1 ILE 398 HB 0.00 0.00 -0.03 -0.04 1.89 1.83 3i6sB1 ILE 398 HG12 -0.01 -0.01 -0.31 -0.04 1.49 1.13 3i6sB1 ILE 398 HG13 -0.01 0.05 -0.33 -0.04 1.21 0.88 3i6sB1 ILE 398 HG23 -0.01 -0.03 -0.45 -0.04 0.93 0.39 3i6sB1 ILE 398 HD13 -0.02 -0.01 -0.30 -0.04 0.88 0.51 3i6sB1 VAL 399 H -0.04 0.48 0.29 -0.55 8.24 8.41 3i6sB1 VAL 399 HA 0.00 0.20 1.03 -0.75 4.13 4.60 3i6sB1 VAL 399 HB -0.02 0.05 -0.03 -0.04 2.12 2.08 3i6sB1 VAL 399 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.81 3i6sB1 VAL 399 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 3i6sB1 ILE 400 H 0.06 0.41 0.32 -0.55 8.25 8.49 3i6sB1 ILE 400 HA -0.03 0.15 0.97 -0.75 4.18 4.52 3i6sB1 ILE 400 HB 0.28 -0.07 0.19 -0.04 1.89 2.25 3i6sB1 ILE 400 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.36 3i6sB1 ILE 400 HG13 0.05 0.04 -0.21 -0.04 1.21 1.06 3i6sB1 ILE 400 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 3i6sB1 ILE 400 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.63 3i6sB1 CYS 401 H -0.05 0.78 0.35 -0.55 8.50 9.03 3i6sB1 CYS 401 HA 0.06 0.26 0.98 -0.75 4.58 5.13 3i6sB1 CYS 401 HB2 0.04 -0.10 0.12 -0.04 2.97 2.99 3i6sB1 CYS 401 HB3 0.19 0.11 -0.02 -0.04 2.97 3.20 3i6sB1 ASP 402 H 0.12 0.76 0.26 -0.55 8.40 8.98 3i6sB1 ASP 402 HA 0.12 -0.01 0.50 -0.75 4.63 4.48 3i6sB1 ASP 402 HB2 0.10 0.07 -0.08 -0.04 2.71 2.75 3i6sB1 ASP 402 HB3 0.09 0.04 -0.08 -0.04 2.70 2.71 3i6sB1 ASP 403 H 0.08 0.06 0.17 -0.55 8.40 8.17 3i6sB1 ASP 403 HA 0.11 0.14 0.76 -0.75 4.63 4.88 3i6sB1 ASP 403 HB2 0.07 0.09 0.03 -0.04 2.71 2.86 3i6sB1 ASP 403 HB3 0.06 -0.02 0.19 -0.04 2.70 2.88 3i6sB1 ASN 404 H 0.09 0.13 0.21 -0.55 8.53 8.40 3i6sB1 ASN 404 HA 0.05 0.24 0.88 -0.75 4.76 5.18 3i6sB1 ASN 404 HB2 0.04 -0.00 0.14 -0.04 2.88 3.01 3i6sB1 ASN 404 HB3 0.06 0.09 -0.14 -0.04 2.79 2.76 3i6sB1 ASN 404 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 3i6sB1 ASN 404 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 3i6sB1 GLY 405 H 0.06 0.06 0.01 -0.55 8.43 8.01 3i6sB1 GLY 405 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 3i6sB1 GLY 405 HA3 0.03 0.18 0.37 -0.51 4.01 4.08 3i6sB1 ASP 406 H 0.05 0.10 -0.60 -0.55 8.40 7.40 3i6sB1 ASP 406 HA 0.03 0.17 0.83 -0.75 4.63 4.91 3i6sB1 ASP 406 HB2 0.01 0.14 -0.11 -0.04 2.71 2.70 3i6sB1 ASP 406 HB3 0.01 0.05 0.14 -0.04 2.70 2.85 3i6sB1 PHE 407 H 0.13 0.19 -0.05 -0.55 8.34 8.05 3i6sB1 PHE 407 HA -0.09 0.14 0.38 -0.75 4.62 4.29 3i6sB1 PHE 407 HB2 -0.14 0.01 0.06 -0.04 3.15 3.04 3i6sB1 PHE 407 HB3 -0.16 -0.04 0.10 -0.04 3.06 2.93 3i6sB1 PHE 407 HD2 -0.38 -0.04 -0.07 -0.04 7.28 6.75 3i6sB1 PHE 407 HE2 -1.00 0.10 -0.09 -0.04 7.38 6.34 3i6sB1 PHE 407 HZ -0.87 0.10 -0.09 -0.04 7.32 6.41 3i6sB1 SER 408 H -0.06 0.11 -0.10 -0.55 8.46 7.86 3i6sB1 SER 408 HA -0.70 0.12 0.27 -0.75 4.49 3.43 3i6sB1 SER 408 HB2 -0.15 0.08 0.05 -0.04 3.95 3.89 3i6sB1 SER 408 HB3 -0.07 0.02 0.06 -0.04 3.93 3.89 3i6sB1 ASP 409 H -0.13 0.13 -0.48 -0.55 8.40 7.36 3i6sB1 ASP 409 HA -0.10 0.11 0.68 -0.75 4.63 4.56 3i6sB1 ASP 409 HB2 -0.05 -0.05 0.06 -0.04 2.71 2.63 3i6sB1 ASP 409 HB3 -0.04 0.16 0.10 -0.04 2.70 2.87 3i6sB1 GLN 410 H -0.13 0.32 0.02 -0.55 8.47 8.14 3i6sB1 GLN 410 HA 0.02 0.27 0.59 -0.75 4.36 4.49 3i6sB1 GLN 410 HB2 -0.06 0.06 0.24 -0.04 2.15 2.35 3i6sB1 GLN 410 HB3 0.34 -0.05 0.04 -0.04 2.02 2.32 3i6sB1 GLN 410 HG2 0.08 0.27 0.15 -0.04 2.40 2.87 3i6sB1 GLN 410 HG3 0.04 0.05 0.09 -0.04 2.39 2.53 3i6sB1 GLN 410 HE21 0.15 0.53 0.06 -0.04 6.97 7.67 3i6sB1 GLN 410 HE22 0.10 0.48 0.12 -0.04 7.69 8.34 3i6sB1 MET 411 H -0.59 0.56 -0.09 -0.55 8.47 7.80 3i6sB1 MET 411 HA -0.12 0.05 0.26 -0.75 4.52 3.96 3i6sB1 MET 411 HB2 -1.34 -0.01 -0.00 -0.04 2.15 0.76 3i6sB1 MET 411 HB3 -0.68 0.05 0.03 -0.04 2.03 1.38 3i6sB1 MET 411 HG2 -0.45 0.06 -0.09 -0.04 2.63 2.11 3i6sB1 MET 411 HG3 -0.24 -0.02 -0.27 -0.04 2.56 2.00 3i6sB1 MET 411 HE3 -1.23 -0.01 -0.05 -0.04 2.10 0.76 3i6sB1 ARG 412 H -0.19 0.27 -0.51 -0.55 8.46 7.48 3i6sB1 ARG 412 HA -0.08 0.05 0.38 -0.75 4.34 3.93 3i6sB1 ARG 412 HB2 -0.11 0.10 0.14 -0.04 1.90 2.00 3i6sB1 ARG 412 HB3 -0.08 0.09 0.15 -0.04 1.80 1.93 3i6sB1 ARG 412 HG2 -0.04 -0.04 -0.16 -0.04 1.67 1.39 3i6sB1 ARG 412 HG3 -0.05 0.00 0.00 -0.04 1.67 1.58 3i6sB1 ARG 412 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 3i6sB1 ARG 412 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 3i6sB1 ILE 413 H -0.05 0.62 -0.08 -0.55 8.25 8.19 3i6sB1 ILE 413 HA -0.01 -0.02 0.37 -0.75 4.18 3.76 3i6sB1 ILE 413 HB 0.00 0.21 0.06 -0.04 1.89 2.12 3i6sB1 ILE 413 HG12 -0.02 0.19 0.01 -0.04 1.49 1.63 3i6sB1 ILE 413 HG13 -0.01 -0.09 -0.28 -0.04 1.21 0.80 3i6sB1 ILE 413 HG23 0.00 -0.06 -0.42 -0.04 0.93 0.41 3i6sB1 ILE 413 HD13 -0.01 -0.04 -0.12 -0.04 0.88 0.66 3i6sB1 ILE 414 H 0.03 0.68 -0.22 -0.55 8.25 8.19 3i6sB1 ILE 414 HA 0.02 0.01 0.38 -0.75 4.18 3.84 3i6sB1 ILE 414 HB 0.15 0.10 0.06 -0.04 1.89 2.16 3i6sB1 ILE 414 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.31 3i6sB1 ILE 414 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 3i6sB1 ILE 414 HG23 0.09 0.00 -0.31 -0.04 0.93 0.67 3i6sB1 ILE 414 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 3i6sB1 THR 415 H 0.00 0.65 -0.17 -0.55 8.28 8.22 3i6sB1 THR 415 HA 0.03 0.04 0.30 -0.75 4.39 4.00 3i6sB1 THR 415 HB -0.02 0.06 0.07 -0.04 4.32 4.39 3i6sB1 THR 415 HG23 0.02 0.00 -0.31 -0.04 1.22 0.89 3i6sB1 ARG 416 H -0.01 0.56 -0.27 -0.55 8.46 8.19 3i6sB1 ARG 416 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 3i6sB1 ARG 416 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 3i6sB1 ARG 416 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 3i6sB1 ARG 416 HG2 -0.00 0.01 -0.13 -0.04 1.67 1.50 3i6sB1 ARG 416 HG3 -0.01 -0.03 0.06 -0.04 1.67 1.65 3i6sB1 ARG 416 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3i6sB1 ARG 416 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3i6sB1 ALA 417 H 0.00 0.35 -0.43 -0.55 8.40 7.77 3i6sB1 ALA 417 HA 0.00 0.05 0.50 -0.75 4.34 4.13 3i6sB1 ALA 417 HB3 0.00 -0.01 0.02 -0.04 1.41 1.37 3i6sB1 ARG 418 H 0.01 0.32 -0.36 -0.55 8.46 7.88 3i6sB1 ARG 418 HA 0.01 0.05 0.27 -0.75 4.34 3.92 3i6sB1 ARG 418 HB2 0.01 0.16 -0.41 -0.04 1.90 1.62 3i6sB1 ARG 418 HB3 0.01 -0.09 0.15 -0.04 1.80 1.83 3i6sB1 ARG 418 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 3i6sB1 ARG 418 HG3 0.01 0.14 -0.14 -0.04 1.67 1.64 3i6sB1 ARG 418 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 3i6sB1 ARG 418 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.11 3i6sB1 LEU 419 H 0.01 0.12 -0.15 -0.55 8.37 7.80 3i6sB1 LEU 419 HA -0.00 0.35 0.61 -0.75 4.35 4.55 3i6sB1 LEU 419 HB2 -0.00 -0.09 -0.05 -0.04 1.64 1.46 3i6sB1 LEU 419 HB3 -0.01 0.12 0.14 -0.04 1.64 1.85 3i6sB1 LEU 419 HG -0.00 -0.02 -0.12 -0.04 1.64 1.45 3i6sB1 LEU 419 HD13 -0.02 -0.06 -0.02 -0.04 0.93 0.80 3i6sB1 LEU 419 HD23 -0.01 0.03 0.04 -0.04 0.89 0.91 3i6sB1 LYS 420 H -0.00 0.41 0.27 -0.55 8.42 8.54 3i6sB1 LYS 420 HA -0.01 0.05 0.43 -0.75 4.32 4.03 3i6sB1 LYS 420 HB2 -0.00 -0.02 -0.27 -0.04 1.87 1.53 3i6sB1 LYS 420 HB3 -0.01 0.00 -0.27 -0.04 1.79 1.48 3i6sB1 LYS 420 HG2 -0.02 -0.09 -0.25 -0.04 1.46 1.06 3i6sB1 LYS 420 HG3 -0.01 -0.05 -0.27 -0.04 1.46 1.08 3i6sB1 LYS 420 HD2 0.00 0.01 0.10 -0.04 1.69 1.76 3i6sB1 LYS 420 HD3 0.00 0.08 0.13 -0.04 1.68 1.85 3i6sB1 LYS 420 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 3i6sB1 LYS 420 HE3 -0.05 -0.01 0.13 -0.04 2.99 3.03 3i6sB1 ALA 421 H -0.01 0.33 -0.03 -0.55 8.40 8.15 3i6sB1 ALA 421 HA 0.02 0.39 0.31 -0.75 4.34 4.30 3i6sB1 ALA 421 HB3 0.05 -0.03 -0.28 -0.04 1.41 1.11 3i6sB1 ALA 422 H 0.05 0.37 0.26 -0.55 8.40 8.53 3i6sB1 ALA 422 HA -0.15 0.20 0.77 -0.75 4.34 4.41 3i6sB1 ALA 422 HB3 -0.48 0.01 -0.05 -0.04 1.41 0.85 3i6sB1 ILE 423 H -0.17 0.54 0.20 -0.55 8.25 8.27 3i6sB1 ILE 423 HA 0.01 0.17 1.03 -0.75 4.18 4.64 3i6sB1 ILE 423 HB -0.03 -0.05 0.09 -0.04 1.89 1.86 3i6sB1 ILE 423 HG12 0.01 0.03 -0.13 -0.04 1.49 1.36 3i6sB1 ILE 423 HG13 -0.02 -0.03 -0.33 -0.04 1.21 0.80 3i6sB1 ILE 423 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 3i6sB1 ILE 423 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 3i6sB1 PHE 424 H 0.27 0.92 0.38 -0.55 8.34 9.36 3i6sB1 PHE 424 HA 0.13 0.16 0.90 -0.75 4.62 5.06 3i6sB1 PHE 424 HB2 0.18 -0.02 0.15 -0.04 3.15 3.42 3i6sB1 PHE 424 HB3 0.23 -0.04 -0.06 -0.04 3.06 3.15 3i6sB1 PHE 424 HD2 0.26 0.08 -0.10 -0.04 7.28 7.47 3i6sB1 PHE 424 HE2 0.06 0.04 -0.20 -0.04 7.38 7.23 3i6sB1 PHE 424 HZ -0.05 0.04 -0.17 -0.04 7.32 7.10 3i6sB1 ILE 425 H 0.18 0.68 0.24 -0.55 8.25 8.80 3i6sB1 ILE 425 HA 0.11 0.27 0.96 -0.75 4.18 4.76 3i6sB1 ILE 425 HB 0.09 -0.11 0.20 -0.04 1.89 2.03 3i6sB1 ILE 425 HG12 0.04 -0.02 -0.09 -0.04 1.49 1.38 3i6sB1 ILE 425 HG13 0.07 0.14 -0.05 -0.04 1.21 1.33 3i6sB1 ILE 425 HG23 0.05 0.01 -0.16 -0.04 0.93 0.78 3i6sB1 ILE 425 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 3i6sB1 SER 426 H 0.08 0.84 0.26 -0.55 8.46 9.09 3i6sB1 SER 426 HA 0.05 -0.05 0.59 -0.75 4.49 4.32 3i6sB1 SER 426 HB2 0.06 0.16 -0.25 -0.04 3.95 3.88 3i6sB1 SER 426 HB3 -0.13 0.08 -0.17 -0.04 3.93 3.68 3i6sB1 GLU 427 H 0.04 0.09 0.16 -0.55 8.60 8.34 3i6sB1 GLU 427 HA 0.19 0.27 0.73 -0.75 4.29 4.72 3i6sB1 GLU 427 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 3i6sB1 GLU 427 HB3 0.01 0.11 0.16 -0.04 1.99 2.24 3i6sB1 GLU 427 HG2 0.01 0.11 0.07 -0.04 2.34 2.49 3i6sB1 GLU 427 HG3 0.05 -0.04 -0.29 -0.04 2.34 2.01 3i6sB1 ASP 428 H 0.00 -0.07 0.07 -0.55 8.40 7.85 3i6sB1 ASP 428 HA 0.03 0.22 0.54 -0.75 4.63 4.67 3i6sB1 ASP 428 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 3i6sB1 ASP 428 HB3 -0.05 -0.06 0.16 -0.04 2.70 2.70 3i6sB1 PRO 429 HA 0.24 0.13 0.31 -0.51 4.44 4.61 3i6sB1 PRO 429 HB2 0.07 -0.06 -0.05 -0.04 2.28 2.20 3i6sB1 PRO 429 HB3 0.03 0.15 0.11 -0.04 2.02 2.27 3i6sB1 PRO 429 HG2 0.03 -0.04 0.06 -0.04 2.03 2.05 3i6sB1 PRO 429 HG3 0.02 0.18 0.09 -0.04 2.03 2.28 3i6sB1 PRO 429 HD2 0.02 0.00 0.29 -0.04 3.68 3.96 3i6sB1 PRO 429 HD3 0.03 0.34 0.30 -0.04 3.65 4.28 3i6sB1 GLY 430 H -0.00 0.08 -0.41 -0.55 8.43 7.55 3i6sB1 GLY 430 HA2 0.00 0.09 0.35 -0.51 4.01 3.94 3i6sB1 GLY 430 HA3 -0.01 0.02 0.22 -0.51 4.01 3.73 3i6sB1 VAL 431 H -0.25 0.40 -0.28 -0.55 8.24 7.56 3i6sB1 VAL 431 HA -0.29 0.02 0.31 -0.75 4.13 3.41 3i6sB1 VAL 431 HB -1.21 0.19 -0.01 -0.04 2.12 1.04 3i6sB1 VAL 431 HG13 -1.28 0.02 -0.19 -0.04 0.97 -0.53 3i6sB1 VAL 431 HG23 -0.65 -0.06 -0.02 -0.04 0.95 0.18 3i6sB1 PHE 432 H -0.27 0.29 -0.40 -0.55 8.34 7.41 3i6sB1 PHE 432 HA -1.10 0.18 0.43 -0.75 4.62 3.38 3i6sB1 PHE 432 HB2 -0.27 0.03 0.03 -0.04 3.15 2.90 3i6sB1 PHE 432 HB3 -0.67 0.05 0.12 -0.04 3.06 2.52 3i6sB1 PHE 432 HD2 -1.13 0.01 -0.09 -0.04 7.28 6.03 3i6sB1 PHE 432 HE2 -0.23 -0.04 -0.26 -0.04 7.38 6.81 3i6sB1 PHE 432 HZ -0.19 0.04 -0.11 -0.04 7.32 7.02 3i6sB1 ARG 433 H -0.05 0.27 -0.49 -0.55 8.46 7.64 3i6sB1 ARG 433 HA 0.07 0.16 0.84 -0.75 4.34 4.65 3i6sB1 ARG 433 HB2 0.02 0.10 0.03 -0.04 1.90 2.01 3i6sB1 ARG 433 HB3 0.02 -0.09 0.08 -0.04 1.80 1.77 3i6sB1 ARG 433 HG2 -0.06 0.02 -0.04 -0.04 1.67 1.55 3i6sB1 ARG 433 HG3 0.09 0.11 -0.19 -0.04 1.67 1.64 3i6sB1 ARG 433 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.13 3i6sB1 ARG 433 HD3 -0.05 -0.08 -0.05 -0.04 3.22 3.00 3i6sB1 SER 434 H 0.06 0.27 -0.10 -0.55 8.46 8.15 3i6sB1 SER 434 HA 0.07 0.13 0.83 -0.75 4.49 4.76 3i6sB1 SER 434 HB2 0.05 0.02 0.01 -0.04 3.95 3.99 3i6sB1 SER 434 HB3 0.10 0.12 0.10 -0.04 3.93 4.21 3i6sB1 ALA 435 H 0.05 0.15 0.13 -0.55 8.40 8.18 3i6sB1 ALA 435 HA 0.04 0.24 0.77 -0.75 4.34 4.63 3i6sB1 ALA 435 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 3i6sB1 THR 436 H 0.11 -0.00 -0.16 -0.55 8.28 7.67 3i6sB1 THR 436 HA 0.06 0.09 0.61 -0.75 4.39 4.41 3i6sB1 THR 436 HB 0.05 -0.05 0.15 -0.04 4.32 4.42 3i6sB1 THR 436 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.08 3i6sB1 PHE 437 H 0.13 0.26 0.07 -0.55 8.34 8.25 3i6sB1 PHE 437 HA 0.10 0.10 0.67 -0.75 4.62 4.74 3i6sB1 PHE 437 HB2 0.06 0.05 -0.52 -0.04 3.15 2.70 3i6sB1 PHE 437 HB3 0.08 0.04 -0.24 -0.04 3.06 2.90 3i6sB1 PHE 437 HD2 0.26 0.12 -0.14 -0.04 7.28 7.48 3i6sB1 PHE 437 HE2 0.36 0.04 -0.09 -0.04 7.38 7.65 3i6sB1 PHE 437 HZ 0.39 -0.01 -0.25 -0.04 7.32 7.41 3i6sB1 PRO 438 HA 0.08 0.38 0.46 -0.51 4.44 4.85 3i6sB1 PRO 438 HB2 0.05 0.03 -0.08 -0.04 2.28 2.24 3i6sB1 PRO 438 HB3 0.03 0.01 -0.14 -0.04 2.02 1.89 3i6sB1 PRO 438 HG2 -0.01 0.05 -0.12 -0.04 2.03 1.91 3i6sB1 PRO 438 HG3 -0.02 0.01 -0.10 -0.04 2.03 1.88 3i6sB1 PRO 438 HD2 -0.11 0.12 -0.05 -0.04 3.68 3.59 3i6sB1 PRO 438 HD3 0.00 0.01 -0.19 -0.04 3.65 3.42 3i6sB1 ASN 439 H 0.25 0.14 -0.44 -0.55 8.53 7.93 3i6sB1 ASN 439 HA 0.15 0.18 0.88 -0.75 4.76 5.22 3i6sB1 ASN 439 HB2 0.07 -0.10 -0.20 -0.04 2.88 2.61 3i6sB1 ASN 439 HB3 0.10 -0.06 -0.10 -0.04 2.79 2.69 3i6sB1 ASN 439 HD21 -0.00 0.25 -0.27 -0.04 7.03 6.96 3i6sB1 ASN 439 HD22 0.06 0.23 -0.30 -0.04 7.74 7.69 3i6sB1 PRO 440 HA -0.55 -0.03 0.47 -0.51 4.44 3.81 3i6sB1 PRO 440 HB2 -0.14 0.20 0.15 -0.04 2.28 2.45 3i6sB1 PRO 440 HB3 -0.44 -0.05 0.07 -0.04 2.02 1.56 3i6sB1 PRO 440 HG2 -0.41 0.15 0.13 -0.04 2.03 1.86 3i6sB1 PRO 440 HG3 -1.62 -0.06 0.08 -0.04 2.03 0.39 3i6sB1 PRO 440 HD2 -0.19 0.24 0.21 -0.04 3.68 3.90 3i6sB1 PRO 440 HD3 -0.45 0.08 0.20 -0.04 3.65 3.44 3i6sB1 GLY 441 H 0.55 0.24 0.30 -0.55 8.43 8.98 3i6sB1 GLY 441 HA2 0.27 -0.02 0.43 -0.51 4.01 4.18 3i6sB1 GLY 441 HA3 0.54 0.10 0.56 -0.51 4.01 4.70 3i6sB1 VAL 442 H 0.31 0.46 0.44 -0.55 8.24 8.90 3i6sB1 VAL 442 HA 0.33 0.35 1.02 -0.75 4.13 5.07 3i6sB1 VAL 442 HB 0.15 -0.09 -0.11 -0.04 2.12 2.03 3i6sB1 VAL 442 HG13 0.07 -0.02 0.03 -0.04 0.97 1.01 3i6sB1 VAL 442 HG23 0.06 -0.00 -0.17 -0.04 0.95 0.80 3i6sB1 VAL 443 H 0.38 0.53 0.42 -0.55 8.24 9.03 3i6sB1 VAL 443 HA 0.31 0.28 1.14 -0.75 4.13 5.11 3i6sB1 VAL 443 HB 0.26 -0.01 0.19 -0.04 2.12 2.51 3i6sB1 VAL 443 HG13 -0.10 -0.03 -0.14 -0.04 0.97 0.66 3i6sB1 VAL 443 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.73 3i6sB1 VAL 444 H 0.16 0.85 0.43 -0.55 8.24 9.13 3i6sB1 VAL 444 HA 0.13 0.17 1.01 -0.75 4.13 4.68 3i6sB1 VAL 444 HB 0.05 -0.12 -0.01 -0.04 2.12 2.00 3i6sB1 VAL 444 HG13 0.07 0.00 -0.23 -0.04 0.97 0.77 3i6sB1 VAL 444 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 3i6sB1 ASN 445 H 0.06 0.12 0.14 -0.55 8.53 8.30 3i6sB1 ASN 445 HA 0.06 0.23 0.50 -0.75 4.76 4.80 3i6sB1 ASN 445 HB2 0.01 -0.06 0.19 -0.04 2.88 2.97 3i6sB1 ASN 445 HB3 0.02 0.18 0.14 -0.04 2.79 3.08 3i6sB1 ASN 445 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 3i6sB1 ASN 445 HD22 -0.02 0.16 0.06 -0.04 7.74 7.90 3i6sB1 LYS 446 H 0.02 0.20 0.11 -0.55 8.42 8.20 3i6sB1 LYS 446 HA 0.02 0.11 0.30 -0.75 4.32 4.00 3i6sB1 LYS 446 HB2 0.01 0.02 0.15 -0.04 1.87 2.00 3i6sB1 LYS 446 HB3 0.01 0.07 -0.04 -0.04 1.79 1.78 3i6sB1 LYS 446 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.38 3i6sB1 LYS 446 HG3 0.02 0.06 0.01 -0.04 1.46 1.50 3i6sB1 LYS 446 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3i6sB1 LYS 446 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3i6sB1 LYS 446 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 3i6sB1 LYS 446 HE3 0.03 0.04 0.00 -0.04 2.99 3.01 3i6sB1 LYS 447 H -0.00 0.12 -0.05 -0.55 8.42 7.93 3i6sB1 LYS 447 HA -0.01 0.13 0.42 -0.75 4.32 4.11 3i6sB1 LYS 447 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 3i6sB1 LYS 447 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 3i6sB1 LYS 447 HG2 -0.01 -0.03 -0.06 -0.04 1.46 1.32 3i6sB1 LYS 447 HG3 -0.01 0.05 0.02 -0.04 1.46 1.47 3i6sB1 LYS 447 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 3i6sB1 LYS 447 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 3i6sB1 LYS 447 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3i6sB1 LYS 447 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 3i6sB1 GLU 448 H -0.00 0.09 -0.15 -0.55 8.60 7.99 3i6sB1 GLU 448 HA -0.01 0.06 0.36 -0.75 4.29 3.94 3i6sB1 GLU 448 HB2 0.02 0.01 0.00 -0.04 2.09 2.07 3i6sB1 GLU 448 HB3 0.00 0.05 -0.05 -0.04 1.99 1.95 3i6sB1 GLU 448 HG2 -0.01 0.07 0.02 -0.04 2.34 2.37 3i6sB1 GLU 448 HG3 -0.01 -0.07 0.05 -0.04 2.34 2.27 3i6sB1 GLY 449 H 0.01 0.46 -0.48 -0.55 8.43 7.87 3i6sB1 GLY 449 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.77 3i6sB1 GLY 449 HA3 0.00 0.07 0.20 -0.51 4.01 3.78 3i6sB1 LYS 450 H -0.02 0.52 -0.35 -0.55 8.42 8.02 3i6sB1 LYS 450 HA -0.06 0.03 0.59 -0.75 4.32 4.13 3i6sB1 LYS 450 HB2 -0.02 0.22 0.25 -0.04 1.87 2.28 3i6sB1 LYS 450 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.66 3i6sB1 LYS 450 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 3i6sB1 LYS 450 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 3i6sB1 LYS 450 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 3i6sB1 LYS 450 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.61 3i6sB1 LYS 450 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3i6sB1 LYS 450 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3i6sB1 GLN 451 H -0.02 0.38 -0.01 -0.55 8.47 8.28 3i6sB1 GLN 451 HA -0.00 0.02 0.40 -0.75 4.36 4.03 3i6sB1 GLN 451 HB2 -0.02 0.14 0.15 -0.04 2.15 2.38 3i6sB1 GLN 451 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 3i6sB1 GLN 451 HG2 -0.01 -0.00 0.01 -0.04 2.40 2.36 3i6sB1 GLN 451 HG3 -0.01 0.06 -0.01 -0.04 2.39 2.38 3i6sB1 GLN 451 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.90 3i6sB1 GLN 451 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3i6sB1 VAL 452 H -0.02 0.55 -0.22 -0.55 8.24 7.99 3i6sB1 VAL 452 HA 0.01 0.00 0.27 -0.75 4.13 3.66 3i6sB1 VAL 452 HB -0.03 0.07 0.03 -0.04 2.12 2.14 3i6sB1 VAL 452 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 3i6sB1 VAL 452 HG23 -0.03 0.04 -0.10 -0.04 0.95 0.82 3i6sB1 ILE 453 H -0.10 0.47 -0.17 -0.55 8.25 7.90 3i6sB1 ILE 453 HA -0.20 -0.01 0.29 -0.75 4.18 3.50 3i6sB1 ILE 453 HB -0.22 0.10 0.15 -0.04 1.89 1.87 3i6sB1 ILE 453 HG12 -0.85 -0.08 -0.00 -0.04 1.49 0.52 3i6sB1 ILE 453 HG13 -0.27 0.20 0.10 -0.04 1.21 1.20 3i6sB1 ILE 453 HG23 -0.50 -0.02 -0.10 -0.04 0.93 0.27 3i6sB1 ILE 453 HD13 -0.50 -0.03 -0.04 -0.04 0.88 0.27 3i6sB1 ASN 454 H -0.04 0.63 -0.30 -0.55 8.53 8.27 3i6sB1 ASN 454 HA -0.02 -0.03 0.41 -0.75 4.76 4.37 3i6sB1 ASN 454 HB2 -0.01 0.21 0.15 -0.04 2.88 3.19 3i6sB1 ASN 454 HB3 0.03 0.01 0.12 -0.04 2.79 2.91 3i6sB1 ASN 454 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 3i6sB1 ASN 454 HD22 0.02 0.02 -0.06 -0.04 7.74 7.67 3i6sB1 TYR 455 H 0.13 0.59 0.02 -0.55 8.29 8.47 3i6sB1 TYR 455 HA -0.02 -0.02 0.31 -0.75 4.56 4.08 3i6sB1 TYR 455 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 3i6sB1 TYR 455 HB3 -0.03 0.18 0.14 -0.04 2.98 3.23 3i6sB1 TYR 455 HD2 -0.01 0.06 -0.11 -0.04 7.15 7.05 3i6sB1 TYR 455 HE2 -0.01 0.03 -0.09 -0.04 6.85 6.74 3i6sB1 VAL 456 H 0.08 0.42 -0.48 -0.55 8.24 7.72 3i6sB1 VAL 456 HA -0.18 -0.00 0.33 -0.75 4.13 3.52 3i6sB1 VAL 456 HB 0.03 0.08 0.11 -0.04 2.12 2.30 3i6sB1 VAL 456 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.86 3i6sB1 VAL 456 HG23 0.16 0.02 -0.17 -0.04 0.95 0.92 3i6sB1 LYS 457 H -0.02 0.59 0.09 -0.55 8.42 8.53 3i6sB1 LYS 457 HA 0.01 0.01 0.48 -0.75 4.32 4.06 3i6sB1 LYS 457 HB2 -0.00 0.11 0.21 -0.04 1.87 2.14 3i6sB1 LYS 457 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 3i6sB1 LYS 457 HG2 0.08 -0.04 0.10 -0.04 1.46 1.56 3i6sB1 LYS 457 HG3 0.11 0.02 0.09 -0.04 1.46 1.64 3i6sB1 LYS 457 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 3i6sB1 LYS 457 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 3i6sB1 LYS 457 HE2 0.13 -0.02 0.03 -0.04 2.99 3.09 3i6sB1 LYS 457 HE3 0.36 -0.01 0.02 -0.04 2.99 3.32 3i6sB1 ASN 458 H -0.08 0.54 -0.25 -0.55 8.53 8.20 3i6sB1 ASN 458 HA -0.05 0.06 0.60 -0.75 4.76 4.62 3i6sB1 ASN 458 HB2 -0.06 0.06 0.02 -0.04 2.88 2.85 3i6sB1 ASN 458 HB3 -0.04 -0.07 0.17 -0.04 2.79 2.80 3i6sB1 ASN 458 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 3i6sB1 ASN 458 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.62 3i6sB1 SER 459 H -0.12 0.45 -0.61 -0.55 8.46 7.64 3i6sB1 SER 459 HA -0.11 0.03 0.75 -0.75 4.49 4.40 3i6sB1 SER 459 HB2 -0.40 0.02 -0.05 -0.04 3.95 3.48 3i6sB1 SER 459 HB3 -0.25 -0.01 -0.18 -0.04 3.93 3.45 3i6sB1 VAL 460 H -0.06 0.15 0.12 -0.55 8.24 7.90 3i6sB1 VAL 460 HA -0.04 0.15 0.85 -0.75 4.13 4.34 3i6sB1 VAL 460 HB -0.02 -0.00 0.04 -0.04 2.12 2.09 3i6sB1 VAL 460 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 3i6sB1 VAL 460 HG23 -0.03 -0.00 0.10 -0.04 0.95 0.98 3i6sB1 THR 461 H -0.03 0.14 0.10 -0.55 8.28 7.95 3i6sB1 THR 461 HA -0.00 0.03 0.31 -0.75 4.39 3.97 3i6sB1 THR 461 HB -0.01 0.42 0.42 -0.04 4.32 5.11 3i6sB1 THR 461 HG23 0.01 -0.02 0.11 -0.04 1.22 1.28 3i6sB1 PRO 462 HA 0.00 0.03 0.58 -0.51 4.44 4.54 3i6sB1 PRO 462 HB2 0.13 -0.05 -0.06 -0.04 2.28 2.26 3i6sB1 PRO 462 HB3 -0.42 0.13 0.01 -0.04 2.02 1.70 3i6sB1 PRO 462 HG2 0.01 0.19 0.24 -0.04 2.03 2.43 3i6sB1 PRO 462 HG3 -0.06 0.20 0.16 -0.04 2.03 2.29 3i6sB1 PRO 462 HD2 -0.02 -0.10 0.23 -0.04 3.68 3.75 3i6sB1 PRO 462 HD3 -0.09 0.21 -0.35 -0.04 3.65 3.39 3i6sB1 THR 463 H 0.36 0.06 0.23 -0.55 8.28 8.38 3i6sB1 THR 463 HA 0.07 0.35 0.90 -0.75 4.39 4.96 3i6sB1 THR 463 HB 0.02 -0.01 -0.36 -0.04 4.32 3.93 3i6sB1 THR 463 HG23 0.05 0.07 -0.40 -0.04 1.22 0.89 3i6sB1 ALA 464 H -0.00 0.62 0.20 -0.55 8.40 8.66 3i6sB1 ALA 464 HA -0.08 0.22 0.89 -0.75 4.34 4.62 3i6sB1 ALA 464 HB3 -0.04 0.00 -0.20 -0.04 1.41 1.13 3i6sB1 THR 465 H -0.09 0.76 0.33 -0.55 8.28 8.74 3i6sB1 THR 465 HA -0.11 0.25 0.86 -0.75 4.39 4.65 3i6sB1 THR 465 HB -0.08 0.01 0.13 -0.04 4.32 4.34 3i6sB1 THR 465 HG23 -0.10 0.05 -0.10 -0.04 1.22 1.04 3i6sB1 ILE 466 H -0.12 0.58 0.24 -0.55 8.25 8.39 3i6sB1 ILE 466 HA -0.20 0.45 1.03 -0.75 4.18 4.70 3i6sB1 ILE 466 HB -0.24 -0.02 -0.06 -0.04 1.89 1.53 3i6sB1 ILE 466 HG12 -0.08 0.02 -0.35 -0.04 1.49 1.04 3i6sB1 ILE 466 HG13 -0.07 -0.08 -0.43 -0.04 1.21 0.59 3i6sB1 ILE 466 HG23 -0.43 0.03 -0.24 -0.04 0.93 0.25 3i6sB1 ILE 466 HD13 0.05 -0.01 -0.27 -0.04 0.88 0.61 3i6sB1 THR 467 H -0.28 0.35 0.20 -0.55 8.28 8.00 3i6sB1 THR 467 HA -0.18 0.26 0.99 -0.75 4.39 4.71 3i6sB1 THR 467 HB -0.03 0.07 0.10 -0.04 4.32 4.42 3i6sB1 THR 467 HG23 -0.03 -0.00 -0.10 -0.04 1.22 1.05 3i6sB1 PHE 468 H 0.13 0.20 0.18 -0.55 8.34 8.30 3i6sB1 PHE 468 HA 0.06 0.30 1.08 -0.75 4.62 5.31 3i6sB1 PHE 468 HB2 0.11 0.03 0.11 -0.04 3.15 3.36 3i6sB1 PHE 468 HB3 0.18 0.02 0.19 -0.04 3.06 3.41 3i6sB1 PHE 468 HD2 0.06 0.07 0.02 -0.04 7.28 7.39 3i6sB1 PHE 468 HE2 -0.02 0.05 -0.04 -0.04 7.38 7.32 3i6sB1 PHE 468 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.08 3i6sB1 GLN 469 H 0.13 0.20 0.13 -0.55 8.47 8.38 3i6sB1 GLN 469 HA -1.55 0.05 0.20 -0.75 4.36 2.31 3i6sB1 GLN 469 HB2 -0.13 0.11 -0.15 -0.04 2.15 1.95 3i6sB1 GLN 469 HB3 -0.33 0.02 0.12 -0.04 2.02 1.79 3i6sB1 GLN 469 HG2 -0.52 0.21 -0.01 -0.04 2.40 2.04 3i6sB1 GLN 469 HG3 -0.09 -0.03 -0.27 -0.04 2.39 1.96 3i6sB1 GLN 469 HE21 -0.03 -0.13 -0.16 -0.04 6.97 6.62 3i6sB1 GLN 469 HE22 -0.06 0.44 -0.17 -0.04 7.69 7.86 3i6sB1 GLU 470 H 0.04 0.25 -0.14 -0.55 8.60 8.20 3i6sB1 GLU 470 HA -0.16 0.19 0.90 -0.75 4.29 4.46 3i6sB1 GLU 470 HB2 0.10 -0.05 0.07 -0.04 2.09 2.17 3i6sB1 GLU 470 HB3 -0.22 -0.02 -0.00 -0.04 1.99 1.71 3i6sB1 GLU 470 HG2 -0.03 0.01 -0.10 -0.04 2.34 2.18 3i6sB1 GLU 470 HG3 -0.02 0.15 -0.37 -0.04 2.34 2.07 3i6sB1 THR 471 H -0.34 0.26 0.18 -0.55 8.28 7.84 3i6sB1 THR 471 HA -0.05 0.28 1.05 -0.75 4.39 4.92 3i6sB1 THR 471 HB 0.42 0.03 0.13 -0.04 4.32 4.86 3i6sB1 THR 471 HG23 0.04 -0.07 -0.06 -0.04 1.22 1.09 3i6sB1 TYR 472 H -0.05 0.67 0.35 -0.55 8.29 8.71 3i6sB1 TYR 472 HA -0.08 0.16 0.99 -0.75 4.56 4.87 3i6sB1 TYR 472 HB2 -0.08 0.02 0.04 -0.04 3.06 3.00 3i6sB1 TYR 472 HB3 -0.06 0.01 0.05 -0.04 2.98 2.93 3i6sB1 TYR 472 HD2 -0.04 0.04 -0.12 -0.04 7.15 6.99 3i6sB1 TYR 472 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.66 3i6sB1 LEU 473 H 0.00 0.13 0.14 -0.55 8.37 8.09 3i6sB1 LEU 473 HA -0.18 0.30 0.77 -0.75 4.35 4.49 3i6sB1 LEU 473 HB2 -0.11 -0.01 0.11 -0.04 1.64 1.60 3i6sB1 LEU 473 HB3 -0.31 0.03 0.03 -0.04 1.64 1.35 3i6sB1 LEU 473 HG -0.19 -0.06 -0.22 -0.04 1.64 1.13 3i6sB1 LEU 473 HD13 -0.20 0.01 -0.03 -0.04 0.93 0.67 3i6sB1 LEU 473 HD23 -0.65 0.03 -0.19 -0.04 0.89 0.04 3i6sB1 THR 475 HA -0.05 -0.15 0.22 -0.75 4.39 3.65 3i6sB1 THR 475 HB -0.06 -0.07 -0.08 -0.04 4.32 4.07 3i6sB1 THR 475 HG23 -0.08 -0.00 -0.34 -0.04 1.22 0.76 3i6sB1 LYS 476 H -0.05 0.16 0.10 -0.55 8.42 8.08 3i6sB1 LYS 476 HA -0.02 0.10 0.71 -0.75 4.32 4.35 3i6sB1 LYS 476 HB2 -0.03 -0.07 0.09 -0.04 1.87 1.81 3i6sB1 LYS 476 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 3i6sB1 LYS 476 HG2 -0.01 0.09 0.01 -0.04 1.46 1.52 3i6sB1 LYS 476 HG3 -0.01 0.02 -0.31 -0.04 1.46 1.11 3i6sB1 LYS 476 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.53 3i6sB1 LYS 476 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 3i6sB1 LYS 476 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 3i6sB1 LYS 476 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.92 3i6sB1 PRO 477 HA -0.02 0.08 0.40 -0.51 4.44 4.39 3i6sB1 PRO 477 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.24 3i6sB1 PRO 477 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 3i6sB1 PRO 477 HG2 -0.07 0.00 -0.02 -0.04 2.03 1.91 3i6sB1 PRO 477 HG3 -0.05 0.01 0.04 -0.04 2.03 1.99 3i6sB1 PRO 477 HD2 -0.10 0.04 0.15 -0.04 3.68 3.73 3i6sB1 PRO 477 HD3 -0.07 0.09 0.39 -0.04 3.65 4.03 3i6sB1 ALA 478 H 0.01 0.24 0.17 -0.55 8.40 8.27 3i6sB1 ALA 478 HA 0.01 -0.02 0.26 -0.75 4.34 3.83 3i6sB1 ALA 478 HB3 0.02 0.04 -0.29 -0.04 1.41 1.14 3i6sB1 PRO 479 HA 0.07 0.20 0.27 -0.51 4.44 4.46 3i6sB1 PRO 479 HB2 0.07 -0.11 -0.00 -0.04 2.28 2.19 3i6sB1 PRO 479 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 3i6sB1 PRO 479 HG2 -0.04 -0.03 -0.13 -0.04 2.03 1.79 3i6sB1 PRO 479 HG3 -0.57 0.07 0.02 -0.04 2.03 1.50 3i6sB1 PRO 479 HD2 -0.08 0.09 0.18 -0.04 3.68 3.83 3i6sB1 PRO 479 HD3 -0.23 0.17 0.32 -0.04 3.65 3.86 3i6sB1 VAL 480 H 0.11 0.21 0.25 -0.55 8.24 8.25 3i6sB1 VAL 480 HA 0.02 0.19 0.63 -0.75 4.13 4.21 3i6sB1 VAL 480 HB -0.11 -0.10 0.00 -0.04 2.12 1.88 3i6sB1 VAL 480 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 3i6sB1 VAL 480 HG23 -0.09 0.01 -0.30 -0.04 0.95 0.54 3i6sB1 VAL 481 H 0.05 0.67 0.24 -0.55 8.24 8.65 3i6sB1 VAL 481 HA 0.09 0.15 0.67 -0.75 4.13 4.28 3i6sB1 VAL 481 HB 0.04 -0.17 0.21 -0.04 2.12 2.17 3i6sB1 VAL 481 HG13 0.05 0.05 -0.08 -0.04 0.97 0.95 3i6sB1 VAL 481 HG23 0.05 0.02 -0.18 -0.04 0.95 0.80 3i6sB1 ALA 482 H 0.09 0.63 0.43 -0.55 8.40 9.00 3i6sB1 ALA 482 HA 0.25 0.03 0.44 -0.75 4.34 4.30 3i6sB1 ALA 482 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.38 3i6sB1 ALA 483 H 0.12 0.15 0.12 -0.55 8.40 8.24 3i6sB1 ALA 483 HA 0.04 0.05 0.28 -0.75 4.34 3.96 3i6sB1 ALA 483 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 3i6sB1 SER 484 H 0.04 -0.06 -0.47 -0.55 8.46 7.43 3i6sB1 SER 484 HA 0.03 0.33 0.34 -0.75 4.49 4.43 3i6sB1 SER 484 HB2 0.02 0.23 0.04 -0.04 3.95 4.20 3i6sB1 SER 484 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.78 3i6sB1 SER 485 H 0.03 0.21 -0.29 -0.55 8.46 7.87 3i6sB1 SER 485 HA 0.03 -0.01 0.64 -0.75 4.49 4.39 3i6sB1 SER 485 HB2 0.03 -0.08 0.25 -0.04 3.95 4.11 3i6sB1 SER 485 HB3 0.03 0.18 0.14 -0.04 3.93 4.25 3i6sB1 ALA 486 H 0.02 0.47 0.12 -0.55 8.40 8.47 3i6sB1 ALA 486 HA 0.03 0.00 0.05 -0.75 4.34 3.67 3i6sB1 ALA 486 HB3 0.02 -0.05 -0.40 -0.04 1.41 0.94 3i6sB1 ARG 487 H 0.01 0.06 0.03 -0.55 8.46 8.01 3i6sB1 ARG 487 HA 0.00 0.36 0.93 -0.75 4.34 4.88 3i6sB1 ARG 487 HB2 0.00 0.04 0.00 -0.04 1.90 1.90 3i6sB1 ARG 487 HB3 -0.00 0.04 0.04 -0.04 1.80 1.84 3i6sB1 ARG 487 HG2 0.02 -0.19 -0.12 -0.04 1.67 1.34 3i6sB1 ARG 487 HG3 0.01 0.15 -0.06 -0.04 1.67 1.73 3i6sB1 ARG 487 HD2 0.01 -0.12 -0.02 -0.04 3.22 3.05 3i6sB1 ARG 487 HD3 0.02 0.18 -0.30 -0.04 3.22 3.07 3i6sB1 GLY 488 H -0.02 0.61 0.35 -0.55 8.43 8.83 3i6sB1 GLY 488 HA2 -0.07 -0.04 0.31 -0.51 4.01 3.71 3i6sB1 GLY 488 HA3 -0.05 0.38 0.48 -0.51 4.01 4.31 3i6sB1 PRO 489 HA -0.08 0.13 0.39 -0.51 4.44 4.37 3i6sB1 PRO 489 HB2 -0.13 0.06 -0.04 -0.04 2.28 2.13 3i6sB1 PRO 489 HB3 -0.09 0.07 0.03 -0.04 2.02 1.99 3i6sB1 PRO 489 HG2 -0.13 -0.02 -0.09 -0.04 2.03 1.75 3i6sB1 PRO 489 HG3 -0.11 0.12 -0.00 -0.04 2.03 2.00 3i6sB1 PRO 489 HD2 -0.08 0.03 0.27 -0.04 3.68 3.86 3i6sB1 PRO 489 HD3 -0.07 0.12 0.16 -0.04 3.65 3.82 3i6sB1 SER 490 H -0.12 0.30 0.05 -0.55 8.46 8.15 3i6sB1 SER 490 HA -0.19 0.08 0.34 -0.75 4.49 3.96 3i6sB1 SER 490 HB2 -0.10 0.03 0.04 -0.04 3.95 3.88 3i6sB1 SER 490 HB3 -0.09 0.38 0.11 -0.04 3.93 4.28 3i6sB1 ARG 491 H -0.55 0.33 0.14 -0.55 8.46 7.82 3i6sB1 ARG 491 HA -0.45 0.15 0.50 -0.75 4.34 3.77 3i6sB1 ARG 491 HB2 -2.41 -0.05 0.06 -0.04 1.90 -0.54 3i6sB1 ARG 491 HB3 -1.17 -0.02 0.20 -0.04 1.80 0.77 3i6sB1 ARG 491 HG2 -0.37 -0.00 -0.03 -0.04 1.67 1.22 3i6sB1 ARG 491 HG3 -0.46 0.06 0.14 -0.04 1.67 1.36 3i6sB1 ARG 491 HD2 -0.10 0.67 0.23 -0.04 3.22 3.98 3i6sB1 ARG 491 HD3 -0.33 -0.21 0.06 -0.04 3.22 2.71 3i6sB1 SER 492 H -0.32 0.03 -0.55 -0.55 8.46 7.08 3i6sB1 SER 492 HA 0.04 0.06 0.75 -0.75 4.49 4.60 3i6sB1 SER 492 HB2 -0.05 0.22 -0.09 -0.04 3.95 3.98 3i6sB1 SER 492 HB3 0.04 -0.03 -0.09 -0.04 3.93 3.81 3i6sB1 TYR 493 H -0.09 0.21 -0.35 -0.55 8.29 7.52 3i6sB1 TYR 493 HA -0.06 0.01 0.49 -0.75 4.56 4.25 3i6sB1 TYR 493 HB2 -0.06 0.10 -0.15 -0.04 3.06 2.91 3i6sB1 TYR 493 HB3 -0.16 0.11 0.06 -0.04 2.98 2.95 3i6sB1 TYR 493 HD2 -0.06 0.02 0.01 -0.04 7.15 7.08 3i6sB1 TYR 493 HE2 -0.04 0.08 -0.09 -0.04 6.85 6.76 3i6sB1 LEU 494 H -0.29 0.11 0.06 -0.55 8.37 7.71 3i6sB1 LEU 494 HA -0.18 0.07 0.35 -0.75 4.35 3.83 3i6sB1 LEU 494 HB2 -0.23 -0.05 0.03 -0.04 1.64 1.35 3i6sB1 LEU 494 HB3 -0.17 0.03 -0.06 -0.04 1.64 1.41 3i6sB1 LEU 494 HG -0.19 -0.04 -0.01 -0.04 1.64 1.37 3i6sB1 LEU 494 HD13 -0.12 0.05 -0.03 -0.04 0.93 0.79 3i6sB1 LEU 494 HD23 -0.17 0.03 -0.22 -0.04 0.89 0.49 3i6sB1 GLY 495 H -1.03 -0.02 -0.33 -0.55 8.43 6.50 3i6sB1 GLY 495 HA2 -0.22 0.01 0.17 -0.51 4.01 3.46 3i6sB1 GLY 495 HA3 -0.58 0.01 0.23 -0.51 4.01 3.15 3i6sB1 ILE 496 H 0.13 0.21 -0.39 -0.55 8.25 7.65 3i6sB1 ILE 496 HA -0.14 0.16 0.98 -0.75 4.18 4.43 3i6sB1 ILE 496 HB -0.13 -0.07 -0.01 -0.04 1.89 1.65 3i6sB1 ILE 496 HG12 -0.21 0.11 -0.05 -0.04 1.49 1.30 3i6sB1 ILE 496 HG13 0.23 -0.14 -0.28 -0.04 1.21 0.98 3i6sB1 ILE 496 HG23 -0.90 0.04 -0.22 -0.04 0.93 -0.19 3i6sB1 ILE 496 HD13 -0.34 -0.01 -0.03 -0.04 0.88 0.46 3i6sB1 SER 497 H -0.15 0.11 -0.03 -0.55 8.46 7.84 3i6sB1 SER 497 HA -0.08 -0.04 0.21 -0.75 4.49 3.82 3i6sB1 SER 497 HB2 -0.07 -0.01 -0.18 -0.04 3.95 3.64 3i6sB1 SER 497 HB3 -0.04 0.02 -0.14 -0.04 3.93 3.74 3i6sB1 LYS 498 H -0.06 0.14 0.18 -0.55 8.42 8.12 3i6sB1 LYS 498 HA -0.01 0.15 0.47 -0.75 4.32 4.17 3i6sB1 LYS 498 HB2 -0.07 -0.18 -0.05 -0.04 1.87 1.54 3i6sB1 LYS 498 HB3 -0.04 -0.04 -0.09 -0.04 1.79 1.58 3i6sB1 LYS 498 HG2 -0.10 0.28 -0.81 -0.04 1.46 0.79 3i6sB1 LYS 498 HG3 -0.09 -0.10 -0.22 -0.04 1.46 1.00 3i6sB1 LYS 498 HD2 -0.05 -0.11 -0.10 -0.04 1.69 1.39 3i6sB1 LYS 498 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3i6sB1 LYS 498 HE2 -0.11 0.15 -0.22 -0.04 2.99 2.76 3i6sB1 LYS 498 HE3 -0.17 -0.13 -0.52 -0.04 2.99 2.12 3i6sB1 PRO 499 HA -0.00 0.03 0.24 -0.51 4.44 4.20 3i6sB1 PRO 499 HB2 0.02 0.09 -0.13 -0.04 2.28 2.22 3i6sB1 PRO 499 HB3 0.01 -0.04 -0.19 -0.04 2.02 1.77 3i6sB1 PRO 499 HG2 0.02 -0.05 -0.53 -0.04 2.03 1.43 3i6sB1 PRO 499 HG3 0.02 0.14 -0.25 -0.04 2.03 1.90 3i6sB1 PRO 499 HD2 0.00 0.01 -0.16 -0.04 3.68 3.49 3i6sB1 PRO 499 HD3 -0.00 0.09 0.16 -0.04 3.65 3.85 3i6sB1 ASP 500 H 0.03 0.57 0.27 -0.55 8.40 8.72 3i6sB1 ASP 500 HA 0.05 0.16 0.54 -0.75 4.63 4.62 3i6sB1 ASP 500 HB2 0.04 0.00 0.16 -0.04 2.71 2.87 3i6sB1 ASP 500 HB3 0.03 0.05 0.03 -0.04 2.70 2.76 3i6sB1 ILE 501 H 0.02 0.24 0.14 -0.55 8.25 8.10 3i6sB1 ILE 501 HA 0.02 0.23 0.93 -0.75 4.18 4.60 3i6sB1 ILE 501 HB 0.01 -0.01 -0.41 -0.04 1.89 1.44 3i6sB1 ILE 501 HG12 -0.03 0.06 0.10 -0.04 1.49 1.57 3i6sB1 ILE 501 HG13 -0.00 0.13 0.10 -0.04 1.21 1.39 3i6sB1 ILE 501 HG23 0.01 -0.03 -0.25 -0.04 0.93 0.62 3i6sB1 ILE 501 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 3i6sB1 LEU 502 H 0.01 0.88 0.33 -0.55 8.37 9.04 3i6sB1 LEU 502 HA 0.05 0.06 0.78 -0.75 4.35 4.48 3i6sB1 LEU 502 HB2 0.07 0.13 -0.17 -0.04 1.64 1.63 3i6sB1 LEU 502 HB3 0.14 -0.04 -0.26 -0.04 1.64 1.44 3i6sB1 LEU 502 HG 0.09 0.00 -0.23 -0.04 1.64 1.46 3i6sB1 LEU 502 HD13 0.25 -0.01 -0.26 -0.04 0.93 0.86 3i6sB1 LEU 502 HD23 0.09 -0.03 -0.40 -0.04 0.89 0.51 3i6sB1 ALA 503 H 0.06 0.45 0.28 -0.55 8.40 8.63 3i6sB1 ALA 503 HA -0.19 0.16 0.62 -0.75 4.34 4.18 3i6sB1 ALA 503 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 3i6sB1 PRO 504 HA 0.10 0.12 0.41 -0.51 4.44 4.55 3i6sB1 PRO 504 HB2 -0.25 0.03 0.04 -0.04 2.28 2.06 3i6sB1 PRO 504 HB3 0.03 0.00 0.04 -0.04 2.02 2.05 3i6sB1 PRO 504 HG2 -0.22 0.08 0.09 -0.04 2.03 1.94 3i6sB1 PRO 504 HG3 0.36 0.09 0.06 -0.04 2.03 2.49 3i6sB1 PRO 504 HD2 -0.47 0.13 0.20 -0.04 3.68 3.49 3i6sB1 PRO 504 HD3 -0.14 0.18 0.26 -0.04 3.65 3.90 3i6sB1 GLY 505 H 0.03 0.37 0.40 -0.55 8.43 8.69 3i6sB1 GLY 505 HA2 0.12 0.18 0.71 -0.51 4.01 4.52 3i6sB1 GLY 505 HA3 0.06 -0.07 0.28 -0.51 4.01 3.76 3i6sB1 VAL 506 H -0.03 0.25 0.22 -0.55 8.24 8.13 3i6sB1 VAL 506 HA -0.04 -0.02 0.92 -0.75 4.13 4.24 3i6sB1 VAL 506 HB -0.22 -0.01 0.20 -0.04 2.12 2.05 3i6sB1 VAL 506 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.78 3i6sB1 VAL 506 HG23 -0.58 -0.02 -0.18 -0.04 0.95 0.13 3i6sB1 LEU 507 H 0.05 0.05 -0.01 -0.55 8.37 7.91 3i6sB1 LEU 507 HA 0.07 -0.07 0.01 -0.75 4.35 3.61 3i6sB1 LEU 507 HB2 0.28 0.10 -0.17 -0.04 1.64 1.81 3i6sB1 LEU 507 HB3 0.26 -0.01 -0.02 -0.04 1.64 1.82 3i6sB1 LEU 507 HG 0.17 -0.07 -0.21 -0.04 1.64 1.49 3i6sB1 LEU 507 HD13 0.61 0.02 -0.25 -0.04 0.93 1.26 3i6sB1 LEU 507 HD23 0.05 -0.03 -0.45 -0.04 0.89 0.41 3i6sB1 ILE 508 H 0.13 0.65 0.03 -0.55 8.25 8.51 3i6sB1 ILE 508 HA 0.16 0.13 0.70 -0.75 4.18 4.41 3i6sB1 ILE 508 HB 0.23 -0.00 -0.02 -0.04 1.89 2.05 3i6sB1 ILE 508 HG12 0.14 -0.11 -0.63 -0.04 1.49 0.85 3i6sB1 ILE 508 HG13 0.24 0.09 -0.29 -0.04 1.21 1.20 3i6sB1 ILE 508 HG23 0.18 0.03 -0.14 -0.04 0.93 0.95 3i6sB1 ILE 508 HD13 0.15 -0.01 -0.29 -0.04 0.88 0.69 3i6sB1 LEU 509 H 0.14 0.21 0.13 -0.55 8.37 8.30 3i6sB1 LEU 509 HA 0.18 0.30 0.72 -0.75 4.35 4.80 3i6sB1 LEU 509 HB2 0.13 -0.04 -0.10 -0.04 1.64 1.59 3i6sB1 LEU 509 HB3 0.11 0.02 0.04 -0.04 1.64 1.76 3i6sB1 LEU 509 HG 0.18 0.03 -0.40 -0.04 1.64 1.41 3i6sB1 LEU 509 HD13 0.15 0.00 -0.59 -0.04 0.93 0.45 3i6sB1 LEU 509 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 3i6sB1 ALA 510 H 0.19 0.52 0.25 -0.55 8.40 8.82 3i6sB1 ALA 510 HA 0.01 0.11 0.53 -0.75 4.34 4.23 3i6sB1 ALA 510 HB3 -1.04 0.00 -0.07 -0.04 1.41 0.27 3i6sB1 ALA 511 H -0.11 0.09 0.08 -0.55 8.40 7.92 3i6sB1 ALA 511 HA -1.05 0.24 0.54 -0.75 4.34 3.31 3i6sB1 ALA 511 HB3 -0.34 -0.01 0.06 -0.04 1.41 1.08 3i6sB1 TYR 512 H -0.27 0.51 0.28 -0.55 8.29 8.26 3i6sB1 TYR 512 HA -0.03 0.02 0.61 -0.75 4.56 4.40 3i6sB1 TYR 512 HB2 -0.05 -0.01 -0.54 -0.04 3.06 2.41 3i6sB1 TYR 512 HB3 -0.16 0.08 -0.39 -0.04 2.98 2.48 3i6sB1 TYR 512 HD2 -0.03 0.10 -0.08 -0.04 7.15 7.09 3i6sB1 TYR 512 HE2 -0.08 0.04 -0.13 -0.04 6.85 6.63 3i6sB1 PRO 513 HA -0.96 0.09 0.54 -0.51 4.44 3.60 3i6sB1 PRO 513 HB2 -0.51 0.00 -0.09 -0.04 2.28 1.64 3i6sB1 PRO 513 HB3 -0.67 0.10 0.01 -0.04 2.02 1.42 3i6sB1 PRO 513 HG2 -0.33 -0.05 -0.25 -0.04 2.03 1.35 3i6sB1 PRO 513 HG3 -0.11 -0.03 -0.04 -0.04 2.03 1.81 3i6sB1 PRO 513 HD2 -1.43 0.19 0.12 -0.04 3.68 2.52 3i6sB1 PRO 513 HD3 -0.41 0.08 0.17 -0.04 3.65 3.45 3i6sB1 PRO 514 HA -0.23 0.25 0.28 -0.51 4.44 4.22 3i6sB1 PRO 514 HB2 -0.17 0.00 -0.01 -0.04 2.28 2.06 3i6sB1 PRO 514 HB3 -0.21 0.02 0.07 -0.04 2.02 1.87 3i6sB1 PRO 514 HG2 -0.54 0.02 -0.02 -0.04 2.03 1.45 3i6sB1 PRO 514 HG3 -0.22 0.03 0.04 -0.04 2.03 1.84 3i6sB1 PRO 514 HD2 -2.66 0.03 0.19 -0.04 3.68 1.20 3i6sB1 PRO 514 HD3 -1.19 0.17 0.26 -0.04 3.65 2.85 3i6sB1 ASN 515 H -0.59 0.05 -0.54 -0.55 8.53 6.90 3i6sB1 ASN 515 HA -0.12 0.24 0.87 -0.75 4.76 5.01 3i6sB1 ASN 515 HB2 -0.05 -0.00 0.13 -0.04 2.88 2.92 3i6sB1 ASN 515 HB3 -0.13 -0.01 -0.08 -0.04 2.79 2.52 3i6sB1 ASN 515 HD21 0.18 0.00 -0.04 -0.04 7.03 7.14 3i6sB1 ASN 515 HD22 0.08 -0.01 0.00 -0.04 7.74 7.77 3i6sB1 VAL 516 H -0.15 0.39 -0.23 -0.55 8.24 7.70 3i6sB1 VAL 516 HA 0.01 0.14 0.77 -0.75 4.13 4.29 3i6sB1 VAL 516 HB 0.02 0.03 0.03 -0.04 2.12 2.16 3i6sB1 VAL 516 HG13 -0.10 -0.04 -0.29 -0.04 0.97 0.50 3i6sB1 VAL 516 HG23 -0.22 0.06 -0.18 -0.04 0.95 0.56 3i6sB1 PHE 517 H 0.21 0.07 0.08 -0.55 8.34 8.15 3i6sB1 PHE 517 HA 0.03 0.06 0.41 -0.75 4.62 4.37 3i6sB1 PHE 517 HB2 0.02 -0.02 0.08 -0.04 3.15 3.19 3i6sB1 PHE 517 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 3i6sB1 PHE 517 HD2 0.02 -0.04 -0.04 -0.04 7.28 7.18 3i6sB1 PHE 517 HE2 -0.00 0.01 -0.21 -0.04 7.38 7.14 3i6sB1 PHE 517 HZ -0.01 -0.06 -0.19 -0.04 7.32 7.02 3i6sB1 ALA 518 H -0.31 0.60 0.45 -0.55 8.40 8.59 3i6sB1 ALA 518 HA -0.30 0.16 0.95 -0.75 4.34 4.40 3i6sB1 ALA 518 HB3 -0.04 -0.02 -0.05 -0.04 1.41 1.26 3i6sB1 THR 519 H -0.34 0.26 0.23 -0.55 8.28 7.87 3i6sB1 THR 519 HA -0.37 0.15 0.59 -0.75 4.39 4.01 3i6sB1 THR 519 HB -0.16 0.06 -0.18 -0.04 4.32 4.00 3i6sB1 THR 519 HG23 -0.75 0.01 -0.13 -0.04 1.22 0.31 3i6sB1 SER 520 H -0.10 0.23 0.19 -0.55 8.46 8.23 3i6sB1 SER 520 HA 0.03 0.23 1.14 -0.75 4.49 5.14 3i6sB1 SER 520 HB2 0.25 -0.09 -0.23 -0.04 3.95 3.84 3i6sB1 SER 520 HB3 0.07 -0.06 -0.03 -0.04 3.93 3.86 3i6sB1 ILE 521 H -0.02 0.77 0.33 -0.55 8.25 8.79 3i6sB1 ILE 521 HA 0.01 0.19 0.96 -0.75 4.18 4.58 3i6sB1 ILE 521 HB -0.06 -0.06 0.06 -0.04 1.89 1.80 3i6sB1 ILE 521 HG12 -0.38 0.09 0.01 -0.04 1.49 1.18 3i6sB1 ILE 521 HG13 -0.30 -0.07 -0.33 -0.04 1.21 0.47 3i6sB1 ILE 521 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 3i6sB1 ILE 521 HD13 -0.28 0.00 -0.14 -0.04 0.88 0.42 3i6sB1 GLY 522 H 0.11 0.74 0.32 -0.55 8.43 9.06 3i6sB1 GLY 522 HA2 0.05 0.13 0.36 -0.51 4.01 4.04 3i6sB1 GLY 522 HA3 0.04 -0.04 0.55 -0.51 4.01 4.05 3i6sB1 THR 523 H 0.02 0.15 0.16 -0.55 8.28 8.06 3i6sB1 THR 523 HA 0.00 0.19 0.68 -0.75 4.39 4.51 3i6sB1 THR 523 HB -0.01 -0.02 0.08 -0.04 4.32 4.34 3i6sB1 THR 523 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3i6sB1 ASN 524 H 0.01 0.06 -0.01 -0.55 8.53 8.04 3i6sB1 ASN 524 HA -0.00 0.26 0.93 -0.75 4.76 5.19 3i6sB1 ASN 524 HB2 0.00 -0.00 0.11 -0.04 2.88 2.95 3i6sB1 ASN 524 HB3 0.00 -0.03 -0.07 -0.04 2.79 2.65 3i6sB1 ASN 524 HD21 0.01 0.00 -0.04 -0.04 7.03 6.96 3i6sB1 ASN 524 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 3i6sB1 ILE 525 H 0.02 0.41 -0.00 -0.55 8.25 8.13 3i6sB1 ILE 525 HA 0.02 0.16 1.03 -0.75 4.18 4.63 3i6sB1 ILE 525 HB 0.00 0.12 0.19 -0.04 1.89 2.16 3i6sB1 ILE 525 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 3i6sB1 ILE 525 HG13 0.02 -0.17 -0.12 -0.04 1.21 0.90 3i6sB1 ILE 525 HG23 0.00 -0.00 -0.12 -0.04 0.93 0.77 3i6sB1 ILE 525 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.80 3i6sB1 LEU 526 H 0.04 0.18 0.20 -0.55 8.37 8.24 3i6sB1 LEU 526 HA 0.15 0.22 1.01 -0.75 4.35 4.98 3i6sB1 LEU 526 HB2 0.12 -0.04 0.05 -0.04 1.64 1.73 3i6sB1 LEU 526 HB3 0.38 0.02 0.08 -0.04 1.64 2.09 3i6sB1 LEU 526 HG 0.04 0.01 -0.11 -0.04 1.64 1.54 3i6sB1 LEU 526 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3i6sB1 LEU 526 HD23 0.02 0.02 -0.17 -0.04 0.89 0.71 3i6sB1 LEU 527 H 0.02 0.67 0.38 -0.55 8.37 8.89 3i6sB1 LEU 527 HA 0.04 0.17 0.94 -0.75 4.35 4.75 3i6sB1 LEU 527 HB2 -0.15 -0.09 -0.05 -0.04 1.64 1.31 3i6sB1 LEU 527 HB3 0.15 0.08 0.08 -0.04 1.64 1.92 3i6sB1 LEU 527 HG -0.11 -0.05 -0.39 -0.04 1.64 1.04 3i6sB1 LEU 527 HD13 -0.46 0.01 -0.15 -0.04 0.93 0.29 3i6sB1 LEU 527 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 3i6sB1 SER 528 H 0.07 0.21 0.21 -0.55 8.46 8.40 3i6sB1 SER 528 HA 0.01 0.19 0.87 -0.75 4.49 4.82 3i6sB1 SER 528 HB2 -0.03 0.12 0.05 -0.04 3.95 4.04 3i6sB1 SER 528 HB3 0.01 -0.09 -0.16 -0.04 3.93 3.65 3i6sB1 THR 529 H -0.04 0.41 0.14 -0.55 8.28 8.24 3i6sB1 THR 529 HA -0.19 0.08 0.67 -0.75 4.39 4.20 3i6sB1 THR 529 HB -0.66 0.11 -0.24 -0.04 4.32 3.49 3i6sB1 THR 529 HG23 -0.15 -0.01 -0.32 -0.04 1.22 0.71 3i6sB1 ASP 530 H -0.11 0.12 0.19 -0.55 8.40 8.05 3i6sB1 ASP 530 HA -0.17 0.28 0.82 -0.75 4.63 4.81 3i6sB1 ASP 530 HB2 0.14 0.01 0.12 -0.04 2.71 2.95 3i6sB1 ASP 530 HB3 -0.05 -0.05 0.11 -0.04 2.70 2.67 3i6sB1 TYR 531 H -0.01 0.09 0.08 -0.55 8.29 7.90 3i6sB1 TYR 531 HA 0.02 0.30 0.71 -0.75 4.56 4.83 3i6sB1 TYR 531 HB2 -0.07 -0.01 -0.02 -0.04 3.06 2.92 3i6sB1 TYR 531 HB3 -0.02 0.05 -0.28 -0.04 2.98 2.70 3i6sB1 TYR 531 HD2 -0.06 -0.07 -0.41 -0.04 7.15 6.57 3i6sB1 TYR 531 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.62 3i6sB1 ILE 532 H 0.12 0.64 0.14 -0.55 8.25 8.60 3i6sB1 ILE 532 HA 0.18 0.12 0.91 -0.75 4.18 4.64 3i6sB1 ILE 532 HB -0.38 -0.05 -0.31 -0.04 1.89 1.11 3i6sB1 ILE 532 HG12 -0.09 0.23 -0.03 -0.04 1.49 1.56 3i6sB1 ILE 532 HG13 0.07 -0.06 -0.00 -0.04 1.21 1.17 3i6sB1 ILE 532 HG23 -0.68 0.02 -0.25 -0.04 0.93 -0.01 3i6sB1 ILE 532 HD13 -0.50 0.00 -0.04 -0.04 0.88 0.30 3i6sB1 LEU 533 H 0.27 0.12 0.07 -0.55 8.37 8.29 3i6sB1 LEU 533 HA 0.06 0.34 0.55 -0.75 4.35 4.55 3i6sB1 LEU 533 HB2 -0.60 -0.03 0.02 -0.04 1.64 0.99 3i6sB1 LEU 533 HB3 -0.15 -0.04 -0.21 -0.04 1.64 1.19 3i6sB1 LEU 533 HG -0.27 -0.07 -0.19 -0.04 1.64 1.07 3i6sB1 LEU 533 HD13 -0.93 0.00 -0.12 -0.04 0.93 -0.16 3i6sB1 LEU 533 HD23 0.08 0.05 -0.36 -0.04 0.89 0.61 3i6sB1 GLU 534 H 0.07 0.51 0.19 -0.55 8.60 8.82 3i6sB1 GLU 534 HA -0.10 0.09 0.78 -0.75 4.29 4.31 3i6sB1 GLU 534 HB2 -0.53 0.06 -0.36 -0.04 2.09 1.22 3i6sB1 GLU 534 HB3 -0.48 0.03 -0.06 -0.04 1.99 1.44 3i6sB1 GLU 534 HG2 -0.32 -0.05 -0.10 -0.04 2.34 1.83 3i6sB1 GLU 534 HG3 -0.12 0.06 -0.09 -0.04 2.34 2.14 3i6sB1 SER 535 H -0.02 0.19 0.24 -0.55 8.46 8.32 3i6sB1 SER 535 HA 0.03 0.44 1.24 -0.75 4.49 5.45 3i6sB1 SER 535 HB2 0.01 0.08 0.18 -0.04 3.95 4.17 3i6sB1 SER 535 HB3 -0.01 -0.05 0.21 -0.04 3.93 4.05 3i6sB1 GLY 536 H 0.02 0.55 0.26 -0.55 8.43 8.71 3i6sB1 GLY 536 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 3i6sB1 GLY 536 HA3 0.02 0.17 0.89 -0.51 4.01 4.58 3i6sB1 THR 537 H 0.03 0.21 0.09 -0.55 8.28 8.06 3i6sB1 THR 537 HA 0.05 0.14 0.47 -0.75 4.39 4.29 3i6sB1 THR 537 HB 0.04 0.00 0.20 -0.04 4.32 4.52 3i6sB1 THR 537 HG23 0.03 0.04 0.16 -0.04 1.22 1.41 3i6sB1 SER 538 H 0.04 0.03 -0.42 -0.55 8.46 7.56 3i6sB1 SER 538 HA 0.06 0.01 0.38 -0.75 4.49 4.19 3i6sB1 SER 538 HB2 0.03 0.02 -0.06 -0.04 3.95 3.90 3i6sB1 SER 538 HB3 -0.09 0.08 -0.09 -0.04 3.93 3.78 3i6sB1 MET 539 H 0.06 0.33 -0.36 -0.55 8.47 7.95 3i6sB1 MET 539 HA 0.07 0.10 0.43 -0.75 4.52 4.36 3i6sB1 MET 539 HB2 0.10 0.12 0.17 -0.04 2.15 2.50 3i6sB1 MET 539 HB3 0.18 0.06 -0.04 -0.04 2.03 2.19 3i6sB1 MET 539 HG2 0.15 0.24 -0.08 -0.04 2.63 2.91 3i6sB1 MET 539 HG3 0.24 0.01 -0.14 -0.04 2.56 2.63 3i6sB1 MET 539 HE3 -0.02 -0.01 -0.35 -0.04 2.10 1.68 3i6sB1 ALA 540 H 0.10 0.04 -0.20 -0.55 8.40 7.80 3i6sB1 ALA 540 HA 0.29 0.33 0.25 -0.75 4.34 4.45 3i6sB1 ALA 540 HB3 0.08 -0.03 -0.14 -0.04 1.41 1.28 3i6sB1 ALA 541 H 0.09 0.42 -0.19 -0.55 8.40 8.17 3i6sB1 ALA 541 HA 0.08 0.01 0.15 -0.75 4.34 3.82 3i6sB1 ALA 541 HB3 0.08 0.01 -0.22 -0.04 1.41 1.23 3i6sB1 PRO 542 HA 0.04 -0.01 0.37 -0.51 4.44 4.33 3i6sB1 PRO 542 HB2 -0.07 0.05 -0.17 -0.04 2.28 2.05 3i6sB1 PRO 542 HB3 0.02 -0.01 0.02 -0.04 2.02 2.00 3i6sB1 PRO 542 HG2 -0.05 0.30 -0.03 -0.04 2.03 2.21 3i6sB1 PRO 542 HG3 0.01 -0.02 0.05 -0.04 2.03 2.02 3i6sB1 PRO 542 HD2 0.07 -0.07 -0.72 -0.04 3.68 2.92 3i6sB1 PRO 542 HD3 0.06 0.01 -0.04 -0.04 3.65 3.64 3i6sB1 HIS 543 H 0.09 0.43 -0.44 -0.55 8.41 7.94 3i6sB1 HIS 543 HA 0.05 0.06 0.54 -0.75 4.63 4.53 3i6sB1 HIS 543 HB2 0.04 0.32 0.22 -0.04 3.26 3.80 3i6sB1 HIS 543 HB3 0.03 -0.07 0.01 -0.04 3.20 3.12 3i6sB1 HIS 543 HD2 0.07 -0.03 0.04 -0.04 6.97 7.00 3i6sB1 HIS 543 HE1 0.07 -0.11 -0.09 -0.04 7.75 7.58 3i6sB1 ALA 544 H 0.12 0.39 -0.09 -0.55 8.40 8.28 3i6sB1 ALA 544 HA 0.06 0.04 0.38 -0.75 4.34 4.07 3i6sB1 ALA 544 HB3 0.05 0.02 0.00 -0.04 1.41 1.45 3i6sB1 ALA 545 H 0.07 0.52 -0.16 -0.55 8.40 8.28 3i6sB1 ALA 545 HA 0.05 0.01 0.26 -0.75 4.34 3.92 3i6sB1 ALA 545 HB3 0.05 0.01 -0.04 -0.04 1.41 1.40 3i6sB1 GLY 546 H 0.05 0.46 -0.30 -0.55 8.43 8.10 3i6sB1 GLY 546 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 3i6sB1 GLY 546 HA3 0.05 0.16 0.29 -0.51 4.01 4.00 3i6sB1 ILE 547 H 0.08 0.47 -0.16 -0.55 8.25 8.09 3i6sB1 ILE 547 HA 0.09 0.02 0.39 -0.75 4.18 3.93 3i6sB1 ILE 547 HB 0.06 0.10 0.14 -0.04 1.89 2.15 3i6sB1 ILE 547 HG12 0.08 -0.06 0.03 -0.04 1.49 1.50 3i6sB1 ILE 547 HG13 0.10 0.17 0.09 -0.04 1.21 1.54 3i6sB1 ILE 547 HG23 0.05 -0.02 -0.15 -0.04 0.93 0.77 3i6sB1 ILE 547 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 3i6sB1 ALA 548 H 0.06 0.75 -0.14 -0.55 8.40 8.52 3i6sB1 ALA 548 HA 0.08 0.00 0.35 -0.75 4.34 4.02 3i6sB1 ALA 548 HB3 0.06 0.02 0.00 -0.04 1.41 1.45 3i6sB1 ALA 549 H 0.05 0.46 -0.39 -0.55 8.40 7.98 3i6sB1 ALA 549 HA 0.03 0.03 0.31 -0.75 4.34 3.96 3i6sB1 ALA 549 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 3i6sB1 MET 550 H 0.04 0.53 -0.18 -0.55 8.47 8.31 3i6sB1 MET 550 HA -0.01 0.01 0.44 -0.75 4.52 4.21 3i6sB1 MET 550 HB2 0.08 0.09 0.08 -0.04 2.15 2.35 3i6sB1 MET 550 HB3 0.06 -0.05 -0.08 -0.04 2.03 1.92 3i6sB1 MET 550 HG2 -0.00 -0.09 -0.21 -0.04 2.63 2.28 3i6sB1 MET 550 HG3 0.04 0.21 -0.07 -0.04 2.56 2.69 3i6sB1 MET 550 HE3 0.25 0.00 -0.15 -0.04 2.10 2.16 3i6sB1 LEU 551 H 0.04 0.65 -0.13 -0.55 8.37 8.39 3i6sB1 LEU 551 HA -0.05 0.00 0.41 -0.75 4.35 3.96 3i6sB1 LEU 551 HB2 0.10 0.16 0.13 -0.04 1.64 1.99 3i6sB1 LEU 551 HB3 0.15 -0.05 -0.03 -0.04 1.64 1.68 3i6sB1 LEU 551 HG 0.08 0.08 -0.03 -0.04 1.64 1.72 3i6sB1 LEU 551 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.89 3i6sB1 LEU 551 HD23 0.11 -0.01 -0.21 -0.04 0.89 0.74 3i6sB1 LYS 552 H 0.03 0.46 -0.35 -0.55 8.42 8.01 3i6sB1 LYS 552 HA 0.04 0.09 0.32 -0.75 4.32 4.01 3i6sB1 LYS 552 HB2 0.06 0.08 0.11 -0.04 1.87 2.08 3i6sB1 LYS 552 HB3 0.03 0.05 0.01 -0.04 1.79 1.84 3i6sB1 LYS 552 HG2 0.10 0.04 0.05 -0.04 1.46 1.61 3i6sB1 LYS 552 HG3 0.07 0.00 0.04 -0.04 1.46 1.54 3i6sB1 LYS 552 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 3i6sB1 LYS 552 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 3i6sB1 LYS 552 HE2 0.06 0.03 0.09 -0.04 2.99 3.13 3i6sB1 LYS 552 HE3 0.05 -0.05 0.07 -0.04 2.99 3.03 3i6sB1 ALA 553 H -0.04 0.32 -0.32 -0.55 8.40 7.81 3i6sB1 ALA 553 HA -0.05 0.04 0.50 -0.75 4.34 4.07 3i6sB1 ALA 553 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3i6sB1 ALA 554 H -0.19 0.45 -0.19 -0.55 8.40 7.93 3i6sB1 ALA 554 HA -0.26 0.12 0.56 -0.75 4.34 3.99 3i6sB1 ALA 554 HB3 -0.45 -0.02 0.04 -0.04 1.41 0.94 3i6sB1 HIS 555 H -0.36 0.54 -0.20 -0.55 8.41 7.84 3i6sB1 HIS 555 HA -0.33 0.13 0.84 -0.75 4.63 4.52 3i6sB1 HIS 555 HB2 -1.38 0.04 0.21 -0.04 3.26 2.09 3i6sB1 HIS 555 HB3 -1.44 -0.18 0.12 -0.04 3.20 1.66 3i6sB1 HIS 555 HD2 -1.40 0.03 0.02 -0.04 6.97 5.58 3i6sB1 HIS 555 HE1 -0.18 -0.04 0.05 -0.04 7.75 7.53 3i6sB1 PRO 556 HA 0.01 0.35 0.41 -0.51 4.44 4.70 3i6sB1 PRO 556 HB2 0.02 -0.09 -0.00 -0.04 2.28 2.16 3i6sB1 PRO 556 HB3 0.01 0.02 0.14 -0.04 2.02 2.15 3i6sB1 PRO 556 HG2 -0.02 -0.08 0.05 -0.04 2.03 1.95 3i6sB1 PRO 556 HG3 -0.05 0.22 0.04 -0.04 2.03 2.20 3i6sB1 PRO 556 HD2 -0.03 -0.04 0.12 -0.04 3.68 3.69 3i6sB1 PRO 556 HD3 -0.13 0.36 -0.32 -0.04 3.65 3.51 3i6sB1 GLU 557 H 0.10 0.00 -0.51 -0.55 8.60 7.65 3i6sB1 GLU 557 HA 0.11 0.21 0.79 -0.75 4.29 4.65 3i6sB1 GLU 557 HB2 0.21 -0.02 -0.02 -0.04 2.09 2.22 3i6sB1 GLU 557 HB3 0.13 -0.06 0.07 -0.04 1.99 2.09 3i6sB1 GLU 557 HG2 0.08 0.00 -0.08 -0.04 2.34 2.30 3i6sB1 GLU 557 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.31 3i6sB1 TRP 558 H 0.34 0.38 -0.08 -0.55 7.97 8.07 3i6sB1 TRP 558 HA 0.00 -0.12 0.46 -0.75 4.62 4.21 3i6sB1 TRP 558 HB2 0.07 0.29 0.15 -0.04 3.23 3.69 3i6sB1 TRP 558 HB3 0.02 -0.06 -0.04 -0.04 3.23 3.11 3i6sB1 TRP 558 HD1 -0.01 -0.12 -0.13 -0.04 7.22 6.92 3i6sB1 TRP 558 HE1 -0.21 -0.02 -0.01 -0.04 10.20 9.92 3i6sB1 TRP 558 HE3 0.02 -0.04 -0.13 -0.04 7.59 7.40 3i6sB1 TRP 558 HZ2 -0.50 -0.02 -0.02 -0.04 7.44 6.86 3i6sB1 TRP 558 HZ3 -0.01 0.08 -0.02 -0.04 7.13 7.14 3i6sB1 TRP 558 HH2 -0.19 0.04 -0.08 -0.04 7.19 6.92 3i6sB1 SER 559 H 0.04 -0.04 0.24 -0.55 8.46 8.15 3i6sB1 SER 559 HA 0.08 0.31 0.59 -0.75 4.49 4.72 3i6sB1 SER 559 HB2 0.04 0.08 0.24 -0.04 3.95 4.26 3i6sB1 SER 559 HB3 0.02 0.08 0.23 -0.04 3.93 4.22 3i6sB1 PRO 560 HA 0.07 0.13 0.44 -0.51 4.44 4.57 3i6sB1 PRO 560 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.17 3i6sB1 PRO 560 HB3 0.02 -0.01 -0.14 -0.04 2.02 1.85 3i6sB1 PRO 560 HG2 -0.01 0.04 -0.10 -0.04 2.03 1.92 3i6sB1 PRO 560 HG3 0.03 0.28 -0.49 -0.04 2.03 1.81 3i6sB1 PRO 560 HD2 0.04 0.02 0.26 -0.04 3.68 3.96 3i6sB1 PRO 560 HD3 0.05 0.40 0.24 -0.04 3.65 4.31 3i6sB1 SER 561 H 0.06 0.13 -0.22 -0.55 8.46 7.88 3i6sB1 SER 561 HA 0.04 0.12 0.34 -0.75 4.49 4.24 3i6sB1 SER 561 HB2 0.04 -0.08 0.08 -0.04 3.95 3.95 3i6sB1 SER 561 HB3 0.03 0.17 -0.05 -0.04 3.93 4.05 3i6sB1 ALA 562 H -0.04 0.04 -0.19 -0.55 8.40 7.67 3i6sB1 ALA 562 HA -0.21 0.10 0.35 -0.75 4.34 3.82 3i6sB1 ALA 562 HB3 -0.41 0.02 0.07 -0.04 1.41 1.05 3i6sB1 ILE 563 H 0.09 0.60 -0.20 -0.55 8.25 8.18 3i6sB1 ILE 563 HA 0.33 0.05 0.36 -0.75 4.18 4.17 3i6sB1 ILE 563 HB 0.13 0.07 0.07 -0.04 1.89 2.13 3i6sB1 ILE 563 HG12 0.49 -0.03 -0.10 -0.04 1.49 1.82 3i6sB1 ILE 563 HG13 0.36 0.03 -0.14 -0.04 1.21 1.43 3i6sB1 ILE 563 HG23 0.15 0.00 -0.11 -0.04 0.93 0.93 3i6sB1 ILE 563 HD13 0.17 0.05 -0.10 -0.04 0.88 0.96 3i6sB1 ARG 564 H 0.03 0.50 -0.19 -0.55 8.46 8.24 3i6sB1 ARG 564 HA 0.02 -0.00 0.45 -0.75 4.34 4.05 3i6sB1 ARG 564 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 3i6sB1 ARG 564 HB3 -0.04 0.12 0.11 -0.04 1.80 1.94 3i6sB1 ARG 564 HG2 -0.17 0.04 -0.25 -0.04 1.67 1.26 3i6sB1 ARG 564 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.54 3i6sB1 ARG 564 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 3i6sB1 ARG 564 HD3 0.03 -0.08 -0.06 -0.04 3.22 3.07 3i6sB1 SER 565 H -0.06 0.33 -0.46 -0.55 8.46 7.73 3i6sB1 SER 565 HA -0.10 0.01 0.54 -0.75 4.49 4.19 3i6sB1 SER 565 HB2 -0.10 0.25 0.24 -0.04 3.95 4.30 3i6sB1 SER 565 HB3 -0.15 0.19 0.31 -0.04 3.93 4.24 3i6sB1 ALA 566 H -0.02 0.66 0.08 -0.55 8.40 8.58 3i6sB1 ALA 566 HA 0.06 0.01 0.40 -0.75 4.34 4.05 3i6sB1 ALA 566 HB3 0.29 0.08 0.11 -0.04 1.41 1.86 3i6sB1 MET 567 H 0.07 0.46 -0.28 -0.55 8.47 8.18 3i6sB1 MET 567 HA 0.06 -0.02 0.27 -0.75 4.52 4.07 3i6sB1 MET 567 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 3i6sB1 MET 567 HB3 0.02 -0.10 -0.02 -0.04 2.03 1.89 3i6sB1 MET 567 HG2 0.06 -0.08 -0.07 -0.04 2.63 2.49 3i6sB1 MET 567 HG3 0.10 0.16 0.00 -0.04 2.56 2.78 3i6sB1 MET 567 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 3i6sB1 MET 568 H 0.00 0.37 -0.35 -0.55 8.47 7.95 3i6sB1 MET 568 HA 0.00 0.04 0.58 -0.75 4.52 4.39 3i6sB1 MET 568 HB2 -0.07 0.04 0.29 -0.04 2.15 2.36 3i6sB1 MET 568 HB3 -0.05 0.00 0.11 -0.04 2.03 2.06 3i6sB1 MET 568 HG2 -0.02 -0.07 -0.04 -0.04 2.63 2.46 3i6sB1 MET 568 HG3 -0.05 0.34 0.11 -0.04 2.56 2.92 3i6sB1 MET 568 HE3 -0.03 0.02 -0.00 -0.04 2.10 2.04 3i6sB1 THR 569 H 0.02 0.60 0.24 -0.55 8.28 8.60 3i6sB1 THR 569 HA 0.06 0.52 0.55 -0.75 4.39 4.77 3i6sB1 THR 569 HB 0.13 -0.29 0.25 -0.04 4.32 4.37 3i6sB1 THR 569 HG23 0.16 0.02 0.07 -0.04 1.22 1.43 3i6sB1 THR 570 H 0.05 0.06 -0.96 -0.55 8.28 6.88 3i6sB1 THR 570 HA 0.07 0.16 0.86 -0.75 4.39 4.73 3i6sB1 THR 570 HB 0.08 0.05 -0.05 -0.04 4.32 4.36 3i6sB1 THR 570 HG23 0.06 -0.08 -0.16 -0.04 1.22 1.00 3i6sB1 ALA 571 H 0.03 0.38 -0.19 -0.55 8.40 8.08 3i6sB1 ALA 571 HA 0.02 -0.04 0.35 -0.75 4.34 3.91 3i6sB1 ALA 571 HB3 0.02 0.02 -0.24 -0.04 1.41 1.17 3i6sB1 ASP 572 H 0.04 0.56 0.19 -0.55 8.40 8.64 3i6sB1 ASP 572 HA 0.03 0.23 0.94 -0.75 4.63 5.07 3i6sB1 ASP 572 HB2 0.02 0.03 0.07 -0.04 2.71 2.79 3i6sB1 ASP 572 HB3 0.04 0.02 0.23 -0.04 2.70 2.94 3i6sB1 PRO 573 HA 0.03 0.05 0.62 -0.51 4.44 4.64 3i6sB1 PRO 573 HB2 0.02 -0.09 0.03 -0.04 2.28 2.19 3i6sB1 PRO 573 HB3 0.03 0.17 0.04 -0.04 2.02 2.21 3i6sB1 PRO 573 HG2 0.02 -0.06 -0.04 -0.04 2.03 1.91 3i6sB1 PRO 573 HG3 0.03 0.09 0.00 -0.04 2.03 2.11 3i6sB1 PRO 573 HD2 0.02 0.02 0.18 -0.04 3.68 3.86 3i6sB1 PRO 573 HD3 0.03 0.45 0.25 -0.04 3.65 4.34 3i6sB1 LEU 574 H 0.01 0.12 -0.28 -0.55 8.37 7.68 3i6sB1 LEU 574 HA 0.00 0.16 0.88 -0.75 4.35 4.64 3i6sB1 LEU 574 HB2 -0.00 -0.01 -0.10 -0.04 1.64 1.49 3i6sB1 LEU 574 HB3 -0.00 0.04 -0.39 -0.04 1.64 1.25 3i6sB1 LEU 574 HG 0.01 -0.09 -0.28 -0.04 1.64 1.23 3i6sB1 LEU 574 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 3i6sB1 LEU 574 HD23 0.00 -0.00 -0.47 -0.04 0.89 0.37 3i6sB1 ASP 575 H -0.01 0.54 0.01 -0.55 8.40 8.40 3i6sB1 ASP 575 HA -0.03 0.25 0.57 -0.75 4.63 4.66 3i6sB1 ASP 575 HB2 -0.01 0.02 -0.21 -0.04 2.71 2.47 3i6sB1 ASP 575 HB3 -0.01 -0.03 -0.17 -0.04 2.70 2.45 3i6sB1 ARG 578 HA -0.01 0.18 -0.25 -0.75 4.34 3.51 3i6sB1 ARG 578 HB2 -0.01 -0.08 0.11 -0.04 1.90 1.88 3i6sB1 ARG 578 HB3 -0.01 -0.02 0.17 -0.04 1.80 1.90 3i6sB1 ARG 578 HG2 -0.01 0.01 0.08 -0.04 1.67 1.72 3i6sB1 ARG 578 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.61 3i6sB1 ARG 578 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.18 3i6sB1 ARG 578 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.18 3i6sB1 LYS 579 H -0.01 0.11 -0.06 -0.55 8.42 7.91 3i6sB1 LYS 579 HA -0.01 0.20 0.86 -0.75 4.32 4.62 3i6sB1 LYS 579 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.75 3i6sB1 LYS 579 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 3i6sB1 LYS 579 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 3i6sB1 LYS 579 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 3i6sB1 LYS 579 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 3i6sB1 LYS 579 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3i6sB1 LYS 579 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 3i6sB1 LYS 579 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.88 3i6sB1 PRO 580 HA 0.00 0.29 0.56 -0.51 4.44 4.78 3i6sB1 PRO 580 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 3i6sB1 PRO 580 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 3i6sB1 PRO 580 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.03 3i6sB1 PRO 580 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 3i6sB1 PRO 580 HD2 -0.01 0.03 0.20 -0.04 3.68 3.86 3i6sB1 PRO 580 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 3i6sB1 ILE 581 H 0.01 0.66 0.26 -0.55 8.25 8.62 3i6sB1 ILE 581 HA -0.00 0.01 0.25 -0.75 4.18 3.69 3i6sB1 ILE 581 HB 0.02 0.01 -0.02 -0.04 1.89 1.86 3i6sB1 ILE 581 HG12 0.00 0.03 -0.31 -0.04 1.49 1.17 3i6sB1 ILE 581 HG13 0.01 -0.01 -0.49 -0.04 1.21 0.68 3i6sB1 ILE 581 HG23 0.03 0.02 -0.30 -0.04 0.93 0.64 3i6sB1 ILE 581 HD13 0.05 0.03 -0.16 -0.04 0.88 0.76 3i6sB1 LYS 582 H -0.01 0.16 0.14 -0.55 8.42 8.16 3i6sB1 LYS 582 HA -0.01 0.21 0.57 -0.75 4.32 4.33 3i6sB1 LYS 582 HB2 -0.03 -0.05 -0.03 -0.04 1.87 1.72 3i6sB1 LYS 582 HB3 -0.03 -0.05 -0.17 -0.04 1.79 1.51 3i6sB1 LYS 582 HG2 -0.02 0.09 -0.11 -0.04 1.46 1.39 3i6sB1 LYS 582 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 3i6sB1 LYS 582 HD2 -0.02 0.25 -0.40 -0.04 1.69 1.48 3i6sB1 LYS 582 HD3 -0.01 -0.04 -0.58 -0.04 1.68 1.01 3i6sB1 LYS 582 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3i6sB1 LYS 582 HE3 -0.02 -0.07 -0.04 -0.04 2.99 2.82 3i6sB1 ASP 583 H -0.00 0.80 0.17 -0.55 8.40 8.82 3i6sB1 ASP 583 HA 0.02 0.14 0.89 -0.75 4.63 4.92 3i6sB1 ASP 583 HB2 0.01 0.07 0.04 -0.04 2.71 2.79 3i6sB1 ASP 583 HB3 0.00 0.02 0.13 -0.04 2.70 2.81 3i6sB1 SER 584 H 0.02 0.71 0.17 -0.55 8.46 8.81 3i6sB1 SER 584 HA -0.06 0.08 0.24 -0.75 4.49 4.00 3i6sB1 SER 584 HB2 -0.08 0.02 -0.01 -0.04 3.95 3.84 3i6sB1 SER 584 HB3 0.05 0.16 0.18 -0.04 3.93 4.28 3i6sB1 ASP 585 H 0.01 0.08 -0.46 -0.55 8.40 7.49 3i6sB1 ASP 585 HA 0.01 0.07 0.50 -0.75 4.63 4.46 3i6sB1 ASP 585 HB2 0.02 -0.01 0.10 -0.04 2.71 2.78 3i6sB1 ASP 585 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 3i6sB1 ASN 586 H -0.00 0.13 -0.08 -0.55 8.53 8.04 3i6sB1 ASN 586 HA -0.00 0.22 0.92 -0.75 4.76 5.14 3i6sB1 ASN 586 HB2 -0.00 0.01 0.08 -0.04 2.88 2.93 3i6sB1 ASN 586 HB3 0.00 0.03 -0.14 -0.04 2.79 2.64 3i6sB1 ASN 586 HD21 0.00 0.08 -0.05 -0.04 7.03 7.02 3i6sB1 ASN 586 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 3i6sB1 ASN 587 H -0.02 0.67 0.24 -0.55 8.53 8.87 3i6sB1 ASN 587 HA -0.03 0.03 0.27 -0.75 4.76 4.27 3i6sB1 ASN 587 HB2 -0.02 0.29 0.10 -0.04 2.88 3.21 3i6sB1 ASN 587 HB3 -0.03 -0.04 0.18 -0.04 2.79 2.86 3i6sB1 ASN 587 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.88 3i6sB1 ASN 587 HD22 -0.06 0.01 -0.03 -0.04 7.74 7.62 3i6sB1 LYS 588 H -0.01 -0.04 -0.26 -0.55 8.42 7.56 3i6sB1 LYS 588 HA -0.01 0.20 0.82 -0.75 4.32 4.57 3i6sB1 LYS 588 HB2 -0.00 -0.03 -0.03 -0.04 1.87 1.77 3i6sB1 LYS 588 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 3i6sB1 LYS 588 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 3i6sB1 LYS 588 HG3 -0.01 0.08 -0.24 -0.04 1.46 1.26 3i6sB1 LYS 588 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.56 3i6sB1 LYS 588 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3i6sB1 LYS 588 HE2 -0.00 0.06 -0.01 -0.04 2.99 2.99 3i6sB1 LYS 588 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.92 3i6sB1 ALA 589 H -0.00 0.08 0.10 -0.55 8.40 8.03 3i6sB1 ALA 589 HA -0.00 0.20 0.28 -0.75 4.34 4.06 3i6sB1 ALA 589 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 3i6sB1 ALA 590 H 0.01 0.93 0.30 -0.55 8.40 9.08 3i6sB1 ALA 590 HA 0.01 -0.08 0.44 -0.75 4.34 3.95 3i6sB1 ALA 590 HB3 0.02 -0.01 -0.22 -0.04 1.41 1.16 3i6sB1 THR 591 H 0.01 0.01 0.13 -0.55 8.28 7.88 3i6sB1 THR 591 HA 0.01 0.29 0.68 -0.75 4.39 4.61 3i6sB1 THR 591 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 3i6sB1 THR 591 HG23 -0.00 -0.44 0.02 -0.04 1.22 0.75 3i6sB1 PRO 592 HA 0.01 0.44 0.53 -0.51 4.44 4.92 3i6sB1 PRO 592 HB2 -0.00 -0.03 -0.17 -0.04 2.28 2.04 3i6sB1 PRO 592 HB3 0.01 0.13 -0.08 -0.04 2.02 2.04 3i6sB1 PRO 592 HG2 0.01 0.07 -0.12 -0.04 2.03 1.94 3i6sB1 PRO 592 HG3 0.01 0.14 -0.00 -0.04 2.03 2.15 3i6sB1 PRO 592 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 3i6sB1 PRO 592 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 3i6sB1 LEU 593 H -0.00 0.13 -0.30 -0.55 8.37 7.65 3i6sB1 LEU 593 HA -0.01 0.33 0.51 -0.75 4.35 4.42 3i6sB1 LEU 593 HB2 -0.01 -0.01 -0.06 -0.04 1.64 1.52 3i6sB1 LEU 593 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 3i6sB1 LEU 593 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 3i6sB1 LEU 593 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.68 3i6sB1 LEU 593 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3i6sB1 ASP 594 H 0.01 0.28 -0.69 -0.55 8.40 7.45 3i6sB1 ASP 594 HA 0.01 0.21 0.83 -0.75 4.63 4.93 3i6sB1 ASP 594 HB2 0.02 0.18 0.05 -0.04 2.71 2.92 3i6sB1 ASP 594 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 3i6sB1 MET 595 H 0.02 0.27 -0.06 -0.55 8.47 8.15 3i6sB1 MET 595 HA 0.04 0.11 0.64 -0.75 4.52 4.55 3i6sB1 MET 595 HB2 0.06 -0.08 -0.14 -0.04 2.15 1.94 3i6sB1 MET 595 HB3 0.04 -0.09 -0.41 -0.04 2.03 1.53 3i6sB1 MET 595 HG2 0.03 0.20 -0.35 -0.04 2.63 2.47 3i6sB1 MET 595 HG3 0.03 0.13 -0.61 -0.04 2.56 2.07 3i6sB1 MET 595 HE3 0.02 0.07 -0.19 -0.04 2.10 1.96 3i6sB1 GLY 596 H 0.02 0.36 -0.12 -0.55 8.43 8.14 3i6sB1 GLY 596 HA2 0.02 0.18 0.29 -0.51 4.01 3.98 3i6sB1 GLY 596 HA3 0.02 0.01 -0.08 -0.51 4.01 3.45 3i6sB1 ALA 597 H 0.02 0.70 0.37 -0.55 8.40 8.93 3i6sB1 ALA 597 HA 0.02 -0.02 0.43 -0.75 4.34 4.02 3i6sB1 ALA 597 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 3i6sB1 GLY 598 H 0.03 0.29 -0.12 -0.55 8.43 8.09 3i6sB1 GLY 598 HA2 0.05 -0.06 0.07 -0.51 4.01 3.57 3i6sB1 GLY 598 HA3 0.05 0.22 0.50 -0.51 4.01 4.27 3i6sB1 HIS 599 H 0.13 0.70 0.21 -0.55 8.41 8.90 3i6sB1 HIS 599 HA 0.01 0.04 0.57 -0.75 4.63 4.49 3i6sB1 HIS 599 HB2 0.00 -0.08 0.09 -0.04 3.26 3.23 3i6sB1 HIS 599 HB3 -0.04 0.08 0.19 -0.04 3.20 3.39 3i6sB1 HIS 599 HD2 -0.21 0.12 0.00 -0.04 6.97 6.83 3i6sB1 HIS 599 HE1 0.17 -0.15 -0.10 -0.04 7.75 7.63 3i6sB1 VAL 600 H -0.38 0.45 0.36 -0.55 8.24 8.12 3i6sB1 VAL 600 HA -0.07 0.08 0.40 -0.75 4.13 3.79 3i6sB1 VAL 600 HB -0.22 -0.05 0.09 -0.04 2.12 1.91 3i6sB1 VAL 600 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 3i6sB1 VAL 600 HG23 -0.15 0.08 0.16 -0.04 0.95 1.00 3i6sB1 ASP 601 H -0.02 0.20 0.04 -0.55 8.40 8.07 3i6sB1 ASP 601 HA -0.05 0.22 0.83 -0.75 4.63 4.88 3i6sB1 ASP 601 HB2 -0.00 0.12 0.04 -0.04 2.71 2.82 3i6sB1 ASP 601 HB3 0.01 0.11 0.19 -0.04 2.70 2.97 3i6sB1 PRO 602 HA 0.02 0.07 0.25 -0.51 4.44 4.27 3i6sB1 PRO 602 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.20 3i6sB1 PRO 602 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3i6sB1 PRO 602 HG2 -0.09 0.21 0.13 -0.04 2.03 2.24 3i6sB1 PRO 602 HG3 -0.04 0.03 0.08 -0.04 2.03 2.06 3i6sB1 PRO 602 HD2 -0.08 0.31 0.14 -0.04 3.68 4.02 3i6sB1 PRO 602 HD3 -0.07 0.07 -0.17 -0.04 3.65 3.45 3i6sB1 ASN 603 H -0.04 0.24 -0.09 -0.55 8.53 8.09 3i6sB1 ASN 603 HA 0.00 -0.08 0.34 -0.75 4.76 4.27 3i6sB1 ASN 603 HB2 -0.04 0.08 0.09 -0.04 2.88 2.96 3i6sB1 ASN 603 HB3 -0.02 0.01 0.02 -0.04 2.79 2.75 3i6sB1 ASN 603 HD21 -0.13 0.31 -0.03 -0.04 7.03 7.14 3i6sB1 ASN 603 HD22 -0.08 0.02 0.03 -0.04 7.74 7.67 3i6sB1 ARG 604 H 0.01 0.19 -0.14 -0.55 8.46 7.97 3i6sB1 ARG 604 HA 0.04 0.03 0.52 -0.75 4.34 4.18 3i6sB1 ARG 604 HB2 0.03 0.16 0.16 -0.04 1.90 2.20 3i6sB1 ARG 604 HB3 0.05 0.07 0.00 -0.04 1.80 1.88 3i6sB1 ARG 604 HG2 0.01 -0.06 0.06 -0.04 1.67 1.65 3i6sB1 ARG 604 HG3 0.00 -0.08 0.06 -0.04 1.67 1.61 3i6sB1 ARG 604 HD2 0.01 -0.08 0.05 -0.04 3.22 3.15 3i6sB1 ARG 604 HD3 0.02 0.15 0.07 -0.04 3.22 3.42 3i6sB1 ALA 605 H 0.05 0.45 -0.18 -0.55 8.40 8.18 3i6sB1 ALA 605 HA 0.12 0.11 0.15 -0.75 4.34 3.97 3i6sB1 ALA 605 HB3 0.09 -0.00 -0.13 -0.04 1.41 1.33 3i6sB1 LEU 606 H 0.08 0.24 -0.87 -0.55 8.37 7.28 3i6sB1 LEU 606 HA 0.12 0.02 0.40 -0.75 4.35 4.13 3i6sB1 LEU 606 HB2 0.03 -0.11 -0.01 -0.04 1.64 1.51 3i6sB1 LEU 606 HB3 0.06 0.29 0.08 -0.04 1.64 2.03 3i6sB1 LEU 606 HG 0.06 0.00 -0.18 -0.04 1.64 1.48 3i6sB1 LEU 606 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.76 3i6sB1 LEU 606 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 3i6sB1 ASP 607 H 0.15 0.77 -0.26 -0.55 8.40 8.52 3i6sB1 ASP 607 HA 0.24 0.12 0.83 -0.75 4.63 5.07 3i6sB1 ASP 607 HB2 0.13 -0.02 -0.18 -0.04 2.71 2.60 3i6sB1 ASP 607 HB3 0.13 -0.00 0.19 -0.04 2.70 2.97 3i6sB1 PRO 608 HA 0.18 0.17 0.30 -0.51 4.44 4.57 3i6sB1 PRO 608 HB2 0.01 0.11 -0.07 -0.04 2.28 2.30 3i6sB1 PRO 608 HB3 0.13 0.12 0.04 -0.04 2.02 2.27 3i6sB1 PRO 608 HG2 0.01 -0.12 -0.25 -0.04 2.03 1.63 3i6sB1 PRO 608 HG3 0.23 0.06 -0.07 -0.04 2.03 2.21 3i6sB1 PRO 608 HD2 0.33 0.03 -0.01 -0.04 3.68 3.99 3i6sB1 PRO 608 HD3 0.40 0.38 -0.41 -0.04 3.65 3.98 3i6sB1 GLY 609 H 0.02 0.16 -0.35 -0.55 8.43 7.71 3i6sB1 GLY 609 HA2 -0.54 -0.05 0.21 -0.51 4.01 3.11 3i6sB1 GLY 609 HA3 -0.49 0.11 0.41 -0.51 4.01 3.53 3i6sB1 LEU 610 H -0.19 0.64 -0.19 -0.55 8.37 8.07 3i6sB1 LEU 610 HA -0.41 0.16 0.91 -0.75 4.35 4.25 3i6sB1 LEU 610 HB2 -0.40 0.04 -0.06 -0.04 1.64 1.18 3i6sB1 LEU 610 HB3 -0.54 0.01 -0.17 -0.04 1.64 0.90 3i6sB1 LEU 610 HG -0.92 -0.05 -0.31 -0.04 1.64 0.32 3i6sB1 LEU 610 HD13 -0.95 -0.00 -0.20 -0.04 0.93 -0.26 3i6sB1 LEU 610 HD23 -0.86 0.03 -0.29 -0.04 0.89 -0.27 3i6sB1 VAL 611 H -0.39 0.56 0.22 -0.55 8.24 8.08 3i6sB1 VAL 611 HA -0.22 0.26 0.83 -0.75 4.13 4.24 3i6sB1 VAL 611 HB -0.39 0.03 -0.02 -0.04 2.12 1.69 3i6sB1 VAL 611 HG13 -0.71 0.01 -0.25 -0.04 0.97 -0.03 3i6sB1 VAL 611 HG23 -0.48 -0.02 -0.08 -0.04 0.95 0.34 3i6sB1 TYR 612 H 0.06 0.23 0.06 -0.55 8.29 8.09 3i6sB1 TYR 612 HA -0.16 0.19 0.93 -0.75 4.56 4.77 3i6sB1 TYR 612 HB2 -0.18 -0.01 0.15 -0.04 3.06 2.97 3i6sB1 TYR 612 HB3 -0.15 0.11 -0.13 -0.04 2.98 2.77 3i6sB1 TYR 612 HD2 -0.11 -0.01 -0.10 -0.04 7.15 6.89 3i6sB1 TYR 612 HE2 0.06 -0.01 -0.21 -0.04 6.85 6.65 3i6sB1 ASP 613 H -0.14 0.13 0.08 -0.55 8.40 7.92 3i6sB1 ASP 613 HA -0.11 0.08 0.45 -0.75 4.63 4.30 3i6sB1 ASP 613 HB2 -0.18 0.02 0.02 -0.04 2.71 2.52 3i6sB1 ASP 613 HB3 -0.10 -0.01 -0.02 -0.04 2.70 2.52 3i6sB1 ALA 614 H -0.04 0.25 0.23 -0.55 8.40 8.30 3i6sB1 ALA 614 HA -0.06 0.04 0.51 -0.75 4.34 4.07 3i6sB1 ALA 614 HB3 -0.09 0.06 -0.04 -0.04 1.41 1.30 3i6sB1 THR 615 H -0.05 0.11 0.19 -0.55 8.28 7.99 3i6sB1 THR 615 HA 0.05 0.34 1.01 -0.75 4.39 5.05 3i6sB1 THR 615 HB 0.02 0.07 0.17 -0.04 4.32 4.54 3i6sB1 THR 615 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 3i6sB1 PRO 616 HA 0.10 0.11 0.45 -0.51 4.44 4.60 3i6sB1 PRO 616 HB2 0.02 -0.04 0.16 -0.04 2.28 2.37 3i6sB1 PRO 616 HB3 -0.03 0.14 0.21 -0.04 2.02 2.30 3i6sB1 PRO 616 HG2 0.01 0.10 0.19 -0.04 2.03 2.29 3i6sB1 PRO 616 HG3 -0.00 0.22 0.18 -0.04 2.03 2.39 3i6sB1 PRO 616 HD2 0.03 0.05 0.28 -0.04 3.68 4.00 3i6sB1 PRO 616 HD3 0.04 0.21 0.28 -0.04 3.65 4.14 3i6sB1 GLN 617 H 0.04 0.18 -0.08 -0.55 8.47 8.07 3i6sB1 GLN 617 HA 0.06 0.08 0.40 -0.75 4.36 4.15 3i6sB1 GLN 617 HB2 0.03 0.06 0.12 -0.04 2.15 2.31 3i6sB1 GLN 617 HB3 0.02 -0.02 0.03 -0.04 2.02 2.00 3i6sB1 GLN 617 HG2 0.02 0.03 -0.01 -0.04 2.40 2.39 3i6sB1 GLN 617 HG3 0.02 0.01 -0.17 -0.04 2.39 2.22 3i6sB1 GLN 617 HE21 0.06 0.05 0.01 -0.04 6.97 7.05 3i6sB1 GLN 617 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 3i6sB1 ASP 618 H -0.00 0.15 -0.46 -0.55 8.40 7.54 3i6sB1 ASP 618 HA -0.04 0.06 0.39 -0.75 4.63 4.29 3i6sB1 ASP 618 HB2 -0.21 0.26 0.21 -0.04 2.71 2.93 3i6sB1 ASP 618 HB3 -0.25 0.03 0.03 -0.04 2.70 2.48 3i6sB1 TYR 619 H 0.09 0.44 -0.17 -0.55 8.29 8.10 3i6sB1 TYR 619 HA 0.10 0.06 0.53 -0.75 4.56 4.49 3i6sB1 TYR 619 HB2 -0.29 0.16 0.14 -0.04 3.06 3.03 3i6sB1 TYR 619 HB3 -0.28 -0.06 -0.02 -0.04 2.98 2.58 3i6sB1 TYR 619 HD2 0.13 -0.01 -0.11 -0.04 7.15 7.13 3i6sB1 TYR 619 HE2 0.10 0.05 -0.29 -0.04 6.85 6.67 3i6sB1 VAL 620 H 0.17 0.48 -0.02 -0.55 8.24 8.33 3i6sB1 VAL 620 HA 0.33 0.01 0.40 -0.75 4.13 4.12 3i6sB1 VAL 620 HB 0.14 0.11 0.16 -0.04 2.12 2.49 3i6sB1 VAL 620 HG13 0.23 -0.01 -0.18 -0.04 0.97 0.97 3i6sB1 VAL 620 HG23 0.20 0.03 -0.02 -0.04 0.95 1.12 3i6sB1 ASN 621 H 0.10 0.62 -0.16 -0.55 8.53 8.54 3i6sB1 ASN 621 HA 0.08 -0.03 0.27 -0.75 4.76 4.33 3i6sB1 ASN 621 HB2 0.03 0.11 0.11 -0.04 2.88 3.08 3i6sB1 ASN 621 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 3i6sB1 ASN 621 HD21 0.01 -0.11 -0.05 -0.04 7.03 6.84 3i6sB1 ASN 621 HD22 0.01 -0.03 -0.04 -0.04 7.74 7.64 3i6sB1 LEU 622 H 0.10 0.32 -0.37 -0.55 8.37 7.87 3i6sB1 LEU 622 HA 0.09 0.18 0.54 -0.75 4.35 4.40 3i6sB1 LEU 622 HB2 0.05 0.12 0.19 -0.04 1.64 1.96 3i6sB1 LEU 622 HB3 0.23 0.04 0.19 -0.04 1.64 2.05 3i6sB1 LEU 622 HG 0.04 0.04 0.10 -0.04 1.64 1.78 3i6sB1 LEU 622 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3i6sB1 LEU 622 HD23 0.06 -0.04 -0.13 -0.04 0.89 0.74 3i6sB1 LEU 623 H 0.24 0.91 0.08 -0.55 8.37 9.06 3i6sB1 LEU 623 HA 0.22 -0.05 0.35 -0.75 4.35 4.12 3i6sB1 LEU 623 HB2 0.07 0.01 0.06 -0.04 1.64 1.73 3i6sB1 LEU 623 HB3 0.12 0.15 0.13 -0.04 1.64 2.00 3i6sB1 LEU 623 HG -0.07 -0.04 -0.23 -0.04 1.64 1.26 3i6sB1 LEU 623 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.94 3i6sB1 LEU 623 HD23 -1.15 0.01 -0.12 -0.04 0.89 -0.40 3i6sB1 CYS 624 H 0.22 0.62 -0.44 -0.55 8.50 8.36 3i6sB1 CYS 624 HA 0.30 -0.04 0.29 -0.75 4.58 4.37 3i6sB1 CYS 624 HB2 0.17 0.26 0.05 -0.04 2.97 3.41 3i6sB1 CYS 624 HB3 0.07 -0.01 -0.05 -0.04 2.97 2.94 3i6sB1 SER 625 H 0.09 0.48 -0.31 -0.55 8.46 8.17 3i6sB1 SER 625 HA 0.02 0.05 0.41 -0.75 4.49 4.22 3i6sB1 SER 625 HB2 0.05 -0.07 0.04 -0.04 3.95 3.92 3i6sB1 SER 625 HB3 0.05 -0.14 -0.02 -0.04 3.93 3.79 3i6sB1 LEU 626 H -0.01 0.43 -0.59 -0.55 8.37 7.65 3i6sB1 LEU 626 HA -0.09 0.04 0.43 -0.75 4.35 3.99 3i6sB1 LEU 626 HB2 -0.38 0.36 0.13 -0.04 1.64 1.71 3i6sB1 LEU 626 HB3 -1.24 -0.14 -0.02 -0.04 1.64 0.20 3i6sB1 LEU 626 HG 0.08 -0.08 0.03 -0.04 1.64 1.64 3i6sB1 LEU 626 HD13 0.15 0.11 -0.09 -0.04 0.93 1.05 3i6sB1 LEU 626 HD23 0.29 -0.03 0.02 -0.04 0.89 1.13 3i6sB1 ASN 627 H -0.06 0.35 -0.32 -0.55 8.53 7.95 3i6sB1 ASN 627 HA 0.02 0.08 0.30 -0.75 4.76 4.41 3i6sB1 ASN 627 HB2 -0.03 0.16 -0.16 -0.04 2.88 2.80 3i6sB1 ASN 627 HB3 0.02 -0.10 0.16 -0.04 2.79 2.83 3i6sB1 ASN 627 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 3i6sB1 ASN 627 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.62 3i6sB1 PHE 628 H 0.02 0.10 -0.10 -0.55 8.34 7.81 3i6sB1 PHE 628 HA 0.07 0.13 0.72 -0.75 4.62 4.79 3i6sB1 PHE 628 HB2 0.16 0.03 -0.04 -0.04 3.15 3.25 3i6sB1 PHE 628 HB3 0.00 -0.15 0.07 -0.04 3.06 2.94 3i6sB1 PHE 628 HD2 0.17 0.04 -0.07 -0.04 7.28 7.37 3i6sB1 PHE 628 HE2 0.23 0.02 -0.03 -0.04 7.38 7.56 3i6sB1 PHE 628 HZ 0.23 -0.01 0.01 -0.04 7.32 7.51 3i6sB1 THR 629 H 0.09 0.08 0.15 -0.55 8.28 8.05 3i6sB1 THR 629 HA 0.03 0.19 0.57 -0.75 4.39 4.43 3i6sB1 THR 629 HB -0.03 0.03 0.17 -0.04 4.32 4.45 3i6sB1 THR 629 HG23 -0.01 0.05 0.11 -0.04 1.22 1.32 3i6sB1 GLU 630 H -0.09 0.20 0.16 -0.55 8.60 8.32 3i6sB1 GLU 630 HA -0.53 0.17 0.35 -0.75 4.29 3.52 3i6sB1 GLU 630 HB2 -0.43 0.02 0.09 -0.04 2.09 1.73 3i6sB1 GLU 630 HB3 -0.85 0.11 0.11 -0.04 1.99 1.32 3i6sB1 GLU 630 HG2 -0.09 -0.09 0.16 -0.04 2.34 2.29 3i6sB1 GLU 630 HG3 -0.10 -0.00 -0.03 -0.04 2.34 2.17 3i6sB1 GLU 631 H -0.09 0.00 -0.35 -0.55 8.60 7.62 3i6sB1 GLU 631 HA -0.06 0.19 0.60 -0.75 4.29 4.27 3i6sB1 GLU 631 HB2 -0.06 0.01 0.05 -0.04 2.09 2.05 3i6sB1 GLU 631 HB3 -0.09 -0.05 0.04 -0.04 1.99 1.84 3i6sB1 GLU 631 HG2 -0.07 0.03 -0.16 -0.04 2.34 2.10 3i6sB1 GLU 631 HG3 -0.05 0.04 0.02 -0.04 2.34 2.31 3i6sB1 GLN 632 H -0.13 0.02 -0.13 -0.55 8.47 7.68 3i6sB1 GLN 632 HA -0.23 0.10 0.48 -0.75 4.36 3.96 3i6sB1 GLN 632 HB2 -0.15 0.10 0.12 -0.04 2.15 2.18 3i6sB1 GLN 632 HB3 -0.67 0.02 0.01 -0.04 2.02 1.33 3i6sB1 GLN 632 HG2 -1.13 0.06 0.04 -0.04 2.40 1.33 3i6sB1 GLN 632 HG3 -0.37 -0.09 0.07 -0.04 2.39 1.96 3i6sB1 GLN 632 HE21 -0.21 0.07 0.04 -0.04 6.97 6.82 3i6sB1 GLN 632 HE22 -0.60 0.03 0.02 -0.04 7.69 7.09 3i6sB1 PHE 633 H 0.12 0.56 -0.24 -0.55 8.34 8.23 3i6sB1 PHE 633 HA 0.08 0.03 0.27 -0.75 4.62 4.25 3i6sB1 PHE 633 HB2 0.07 0.05 -0.06 -0.04 3.15 3.18 3i6sB1 PHE 633 HB3 -0.22 -0.00 0.02 -0.04 3.06 2.82 3i6sB1 PHE 633 HD2 0.07 0.02 -0.31 -0.04 7.28 7.02 3i6sB1 PHE 633 HE2 0.06 0.03 -0.35 -0.04 7.38 7.09 3i6sB1 PHE 633 HZ 0.06 0.04 -0.25 -0.04 7.32 7.12 3i6sB1 LYS 634 H 0.07 0.31 -0.45 -0.55 8.42 7.80 3i6sB1 LYS 634 HA 0.04 0.09 0.37 -0.75 4.32 4.06 3i6sB1 LYS 634 HB2 -0.01 0.05 0.20 -0.04 1.87 2.07 3i6sB1 LYS 634 HB3 -0.01 -0.03 -0.02 -0.04 1.79 1.69 3i6sB1 LYS 634 HG2 0.08 0.04 0.09 -0.04 1.46 1.63 3i6sB1 LYS 634 HG3 0.01 -0.09 0.05 -0.04 1.46 1.39 3i6sB1 LYS 634 HD2 0.12 0.09 0.06 -0.04 1.69 1.92 3i6sB1 LYS 634 HD3 0.09 -0.12 0.05 -0.04 1.68 1.66 3i6sB1 LYS 634 HE2 0.01 0.11 0.05 -0.04 2.99 3.12 3i6sB1 LYS 634 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 3i6sB1 THR 635 H -0.07 0.39 -0.26 -0.55 8.28 7.79 3i6sB1 THR 635 HA -0.07 -0.02 0.38 -0.75 4.39 3.93 3i6sB1 THR 635 HB -0.07 0.13 0.21 -0.04 4.32 4.55 3i6sB1 THR 635 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 3i6sB1 ILE 636 H -0.19 0.38 -0.22 -0.55 8.25 7.66 3i6sB1 ILE 636 HA -0.18 0.01 0.46 -0.75 4.18 3.72 3i6sB1 ILE 636 HB -0.42 0.11 0.03 -0.04 1.89 1.57 3i6sB1 ILE 636 HG12 -0.05 0.01 -0.17 -0.04 1.49 1.24 3i6sB1 ILE 636 HG13 -0.10 0.11 -0.01 -0.04 1.21 1.17 3i6sB1 ILE 636 HG23 -0.49 -0.02 -0.14 -0.04 0.93 0.24 3i6sB1 ILE 636 HD13 0.04 -0.05 -0.20 -0.04 0.88 0.62 3i6sB1 ALA 637 H -0.39 0.35 -0.21 -0.55 8.40 7.59 3i6sB1 ALA 637 HA -0.75 0.08 0.07 -0.75 4.34 2.98 3i6sB1 ALA 637 HB3 -0.58 -0.02 -0.07 -0.04 1.41 0.70 3i6sB1 ARG 638 H -0.10 0.11 -0.01 -0.55 8.46 7.91 3i6sB1 ARG 638 HA -0.11 0.57 0.21 -0.75 4.34 4.26 3i6sB1 ARG 638 HB2 -0.04 -0.08 -0.05 -0.04 1.90 1.69 3i6sB1 ARG 638 HB3 -0.07 0.17 0.06 -0.04 1.80 1.91 3i6sB1 ARG 638 HG2 -0.06 -0.15 0.15 -0.04 1.67 1.57 3i6sB1 ARG 638 HG3 -0.05 -0.05 0.02 -0.04 1.67 1.55 3i6sB1 ARG 638 HD2 -0.08 0.18 0.01 -0.04 3.22 3.30 3i6sB1 ARG 638 HD3 -0.09 0.12 -0.10 -0.04 3.22 3.11 3i6sB1 SER 639 H -0.03 0.07 0.32 -0.55 8.46 8.27 3i6sB1 SER 639 HA 0.01 0.25 0.90 -0.75 4.49 4.90 3i6sB1 SER 639 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 3i6sB1 SER 639 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 3i6sB1 SER 640 H 0.01 0.65 0.26 -0.55 8.46 8.82 3i6sB1 SER 640 HA 0.02 0.15 0.86 -0.75 4.49 4.77 3i6sB1 SER 640 HB2 0.05 -0.03 0.09 -0.04 3.95 4.03 3i6sB1 SER 640 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 3i6sB1 ALA 641 H 0.06 0.27 -0.08 -0.55 8.40 8.10 3i6sB1 ALA 641 HA 0.09 0.08 0.51 -0.75 4.34 4.27 3i6sB1 ALA 641 HB3 0.16 0.03 -0.09 -0.04 1.41 1.47 3i6sB1 SER 642 H 0.11 0.19 0.13 -0.55 8.46 8.36 3i6sB1 SER 642 HA 0.15 0.22 0.91 -0.75 4.49 5.01 3i6sB1 SER 642 HB2 0.05 -0.08 0.05 -0.04 3.95 3.93 3i6sB1 SER 642 HB3 0.06 0.04 -0.07 -0.04 3.93 3.92 3i6sB1 HIS 643 H 0.10 0.12 0.05 -0.55 8.41 8.13 3i6sB1 HIS 643 HA -0.54 0.18 0.26 -0.75 4.63 3.78 3i6sB1 HIS 643 HB2 -0.19 0.01 0.08 -0.04 3.26 3.12 3i6sB1 HIS 643 HB3 -0.15 -0.02 0.10 -0.04 3.20 3.10 3i6sB1 HIS 643 HD2 -0.13 -0.03 0.04 -0.04 6.97 6.81 3i6sB1 HIS 643 HE1 -0.31 0.06 -0.05 -0.04 7.75 7.41 3i6sB1 CYS 645 HA -0.02 -0.11 0.11 -0.75 4.58 3.80 3i6sB1 CYS 645 HB2 -0.20 0.14 -0.90 -0.04 2.97 1.97 3i6sB1 CYS 645 HB3 -0.35 0.03 -0.24 -0.04 2.97 2.37 3i6sB1 SER 646 H -0.04 0.11 0.14 -0.55 8.46 8.13 3i6sB1 SER 646 HA -0.07 0.18 0.67 -0.75 4.49 4.51 3i6sB1 SER 646 HB2 -0.03 -0.03 0.15 -0.04 3.95 3.99 3i6sB1 SER 646 HB3 -0.05 0.01 0.02 -0.04 3.93 3.87 3i6sB1 ASN 647 H -0.02 0.06 -0.30 -0.55 8.53 7.72 3i6sB1 ASN 647 HA -0.01 0.25 0.92 -0.75 4.76 5.16 3i6sB1 ASN 647 HB2 0.00 -0.05 0.08 -0.04 2.88 2.88 3i6sB1 ASN 647 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 3i6sB1 ASN 647 HD21 -0.01 -0.00 -0.08 -0.04 7.03 6.90 3i6sB1 ASN 647 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 3i6sB1 PRO 648 HA 0.03 0.15 0.41 -0.51 4.44 4.52 3i6sB1 PRO 648 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.13 3i6sB1 PRO 648 HB3 0.00 0.07 -0.12 -0.04 2.02 1.94 3i6sB1 PRO 648 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 3i6sB1 PRO 648 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 3i6sB1 PRO 648 HD2 -0.02 0.26 -0.29 -0.04 3.68 3.59 3i6sB1 PRO 648 HD3 -0.03 0.20 -0.26 -0.04 3.65 3.52 3i6sB1 SER 649 H 0.05 0.51 0.06 -0.55 8.46 8.52 3i6sB1 SER 649 HA 0.03 -0.01 0.60 -0.75 4.49 4.36 3i6sB1 SER 649 HB2 0.02 0.19 -0.31 -0.04 3.95 3.80 3i6sB1 SER 649 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.83 3i6sB1 ALA 650 H 0.05 0.14 0.13 -0.55 8.40 8.18 3i6sB1 ALA 650 HA 0.09 0.18 0.72 -0.75 4.34 4.58 3i6sB1 ALA 650 HB3 0.11 0.02 0.08 -0.04 1.41 1.58 3i6sB1 ASP 651 H 0.05 0.02 -0.09 -0.55 8.40 7.83 3i6sB1 ASP 651 HA 0.10 0.16 0.53 -0.75 4.63 4.66 3i6sB1 ASP 651 HB2 0.06 -0.08 0.17 -0.04 2.71 2.83 3i6sB1 ASP 651 HB3 0.05 0.01 0.23 -0.04 2.70 2.95 3i6sB1 LEU 652 H 0.04 0.55 0.03 -0.55 8.37 8.44 3i6sB1 LEU 652 HA -0.04 -0.02 0.38 -0.75 4.35 3.91 3i6sB1 LEU 652 HB2 -0.03 0.02 0.05 -0.04 1.64 1.64 3i6sB1 LEU 652 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 3i6sB1 LEU 652 HG -0.15 -0.05 -0.09 -0.04 1.64 1.30 3i6sB1 LEU 652 HD13 0.06 0.02 -0.33 -0.04 0.93 0.64 3i6sB1 LEU 652 HD23 -0.35 -0.02 -0.07 -0.04 0.89 0.41 3i6sB1 ASN 653 H -0.05 0.04 0.16 -0.55 8.53 8.13 3i6sB1 ASN 653 HA -0.01 0.09 0.47 -0.75 4.76 4.56 3i6sB1 ASN 653 HB2 -0.03 -0.08 0.22 -0.04 2.88 2.95 3i6sB1 ASN 653 HB3 -0.04 0.11 0.28 -0.04 2.79 3.11 3i6sB1 ASN 653 HD21 -0.01 0.31 0.23 -0.04 7.03 7.52 3i6sB1 ASN 653 HD22 -0.03 0.65 0.17 -0.04 7.74 8.49 3i6sB1 TYR 654 H -0.07 0.27 0.37 -0.55 8.29 8.31 3i6sB1 TYR 654 HA -0.16 0.24 0.84 -0.75 4.56 4.72 3i6sB1 TYR 654 HB2 -0.15 0.07 -0.03 -0.04 3.06 2.90 3i6sB1 TYR 654 HB3 -0.31 0.04 0.10 -0.04 2.98 2.78 3i6sB1 TYR 654 HD2 -0.14 -0.07 -0.14 -0.04 7.15 6.77 3i6sB1 TYR 654 HE2 -0.03 0.10 -0.03 -0.04 6.85 6.84 3i6sB1 PRO 655 HA -1.11 0.07 0.43 -0.51 4.44 3.32 3i6sB1 PRO 655 HB2 -0.26 0.07 0.24 -0.04 2.28 2.29 3i6sB1 PRO 655 HB3 -0.27 -0.05 0.19 -0.04 2.02 1.85 3i6sB1 PRO 655 HG2 -0.53 0.04 0.01 -0.04 2.03 1.50 3i6sB1 PRO 655 HG3 -0.37 0.03 0.05 -0.04 2.03 1.70 3i6sB1 PRO 655 HD2 -1.65 0.07 0.19 -0.04 3.68 2.25 3i6sB1 PRO 655 HD3 -0.49 0.23 0.22 -0.04 3.65 3.57 3i6sB1 SER 656 H -0.34 0.20 -0.68 -0.55 8.46 7.09 3i6sB1 SER 656 HA -0.19 0.19 0.51 -0.75 4.49 4.24 3i6sB1 SER 656 HB2 -0.03 0.01 0.08 -0.04 3.95 3.97 3i6sB1 SER 656 HB3 -0.04 0.08 -0.20 -0.04 3.93 3.73 3i6sB1 PHE 657 H 0.03 0.54 0.21 -0.55 8.34 8.57 3i6sB1 PHE 657 HA -0.36 0.16 1.01 -0.75 4.62 4.67 3i6sB1 PHE 657 HB2 -0.20 -0.02 0.06 -0.04 3.15 2.95 3i6sB1 PHE 657 HB3 -0.65 -0.05 -0.09 -0.04 3.06 2.23 3i6sB1 PHE 657 HD2 -0.44 0.10 -0.18 -0.04 7.28 6.72 3i6sB1 PHE 657 HE2 0.09 -0.02 -0.19 -0.04 7.38 7.22 3i6sB1 PHE 657 HZ 0.29 -0.04 -0.18 -0.04 7.32 7.35 3i6sB1 ILE 658 H -0.24 0.28 0.20 -0.55 8.25 7.93 3i6sB1 ILE 658 HA -0.06 0.33 0.98 -0.75 4.18 4.68 3i6sB1 ILE 658 HB -0.07 -0.07 -0.11 -0.04 1.89 1.60 3i6sB1 ILE 658 HG12 -0.05 -0.08 -0.37 -0.04 1.49 0.95 3i6sB1 ILE 658 HG13 -0.05 0.16 -0.07 -0.04 1.21 1.21 3i6sB1 ILE 658 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.73 3i6sB1 ILE 658 HD13 -0.08 0.02 -0.17 -0.04 0.88 0.61 3i6sB1 ALA 659 H -0.07 0.70 0.30 -0.55 8.40 8.79 3i6sB1 ALA 659 HA 0.16 0.13 0.94 -0.75 4.34 4.83 3i6sB1 ALA 659 HB3 -0.45 -0.01 -0.09 -0.04 1.41 0.83 3i6sB1 LEU 660 H 0.15 0.14 0.10 -0.55 8.37 8.22 3i6sB1 LEU 660 HA 0.01 0.42 0.65 -0.75 4.35 4.67 3i6sB1 LEU 660 HB2 0.05 -0.05 -0.02 -0.04 1.64 1.57 3i6sB1 LEU 660 HB3 -0.04 -0.04 -0.14 -0.04 1.64 1.38 3i6sB1 LEU 660 HG -0.01 -0.08 -0.39 -0.04 1.64 1.12 3i6sB1 LEU 660 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 3i6sB1 LEU 660 HD23 -0.10 0.03 -0.22 -0.04 0.89 0.55 3i6sB1 TYR 661 H -0.24 0.48 0.21 -0.55 8.29 8.19 3i6sB1 TYR 661 HA 0.14 0.09 0.82 -0.75 4.56 4.85 3i6sB1 TYR 661 HB2 0.16 0.00 0.02 -0.04 3.06 3.21 3i6sB1 TYR 661 HB3 0.33 0.07 -0.26 -0.04 2.98 3.08 3i6sB1 TYR 661 HD2 0.22 0.17 -0.22 -0.04 7.15 7.28 3i6sB1 TYR 661 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.75 3i6sB1 SER 662 H 0.16 0.15 0.12 -0.55 8.46 8.35 3i6sB1 SER 662 HA 0.06 0.03 0.50 -0.75 4.49 4.33 3i6sB1 SER 662 HB2 0.05 0.05 0.13 -0.04 3.95 4.14 3i6sB1 SER 662 HB3 0.08 0.06 0.10 -0.04 3.93 4.13 3i6sB1 ILE 663 H 0.09 0.16 0.19 -0.55 8.25 8.13 3i6sB1 ILE 663 HA 0.39 0.26 0.83 -0.75 4.18 4.91 3i6sB1 ILE 663 HB 0.31 0.02 0.19 -0.04 1.89 2.37 3i6sB1 ILE 663 HG12 0.08 -0.03 -0.13 -0.04 1.49 1.37 3i6sB1 ILE 663 HG13 0.09 0.02 0.00 -0.04 1.21 1.28 3i6sB1 ILE 663 HG23 0.26 0.00 -0.07 -0.04 0.93 1.08 3i6sB1 ILE 663 HD13 0.03 -0.03 0.08 -0.04 0.88 0.92 3i6sB1 GLU 664 H 0.00 0.05 -0.13 -0.55 8.60 7.98 3i6sB1 GLU 664 HA -0.03 0.17 0.74 -0.75 4.29 4.42 3i6sB1 GLU 664 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.21 3i6sB1 GLU 664 HB3 -0.02 0.02 0.14 -0.04 1.99 2.09 3i6sB1 GLU 664 HG2 0.01 0.06 -0.01 -0.04 2.34 2.35 3i6sB1 GLU 664 HG3 0.01 -0.10 -0.00 -0.04 2.34 2.21 3i6sB1 GLY 665 H -0.17 0.40 -0.13 -0.55 8.43 7.98 3i6sB1 GLY 665 HA2 -0.13 -0.01 0.24 -0.51 4.01 3.59 3i6sB1 GLY 665 HA3 -0.13 0.14 0.90 -0.51 4.01 4.42 3i6sB1 ASN 666 H -0.15 0.10 0.10 -0.55 8.53 8.02 3i6sB1 ASN 666 HA -0.24 0.07 0.43 -0.75 4.76 4.27 3i6sB1 ASN 666 HB2 -0.08 -0.01 0.06 -0.04 2.88 2.80 3i6sB1 ASN 666 HB3 -0.06 0.07 -0.05 -0.04 2.79 2.72 3i6sB1 ASN 666 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 3i6sB1 ASN 666 HD22 -0.05 0.01 0.02 -0.04 7.74 7.68 3i6sB1 PHE 667 H -0.03 0.13 0.15 -0.55 8.34 8.04 3i6sB1 PHE 667 HA -0.01 0.15 0.80 -0.75 4.62 4.81 3i6sB1 PHE 667 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.15 3i6sB1 PHE 667 HB3 -0.08 -0.00 -0.06 -0.04 3.06 2.88 3i6sB1 PHE 667 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.19 3i6sB1 PHE 667 HE2 0.12 0.08 0.04 -0.04 7.38 7.58 3i6sB1 PHE 667 HZ 0.09 0.03 0.04 -0.04 7.32 7.43 3i6sB1 THR 668 H 0.07 0.27 0.15 -0.55 8.28 8.22 3i6sB1 THR 668 HA 0.01 0.13 0.90 -0.75 4.39 4.68 3i6sB1 THR 668 HB -0.01 -0.03 -0.23 -0.04 4.32 4.01 3i6sB1 THR 668 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 3i6sB1 LEU 669 H -0.03 0.07 0.12 -0.55 8.37 7.98 3i6sB1 LEU 669 HA -0.10 0.10 0.40 -0.75 4.35 4.00 3i6sB1 LEU 669 HB2 -0.04 -0.03 0.10 -0.04 1.64 1.64 3i6sB1 LEU 669 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.61 3i6sB1 LEU 669 HG -0.03 -0.06 -0.06 -0.04 1.64 1.44 3i6sB1 LEU 669 HD13 -0.06 0.03 -0.53 -0.04 0.93 0.32 3i6sB1 LEU 669 HD23 -0.05 0.04 -0.08 -0.04 0.89 0.75 3i6sB1 LEU 670 H -0.30 0.94 0.56 -0.55 8.37 9.02 3i6sB1 LEU 670 HA -0.16 0.12 1.01 -0.75 4.35 4.58 3i6sB1 LEU 670 HB2 -0.92 0.01 0.09 -0.04 1.64 0.78 3i6sB1 LEU 670 HB3 -0.33 -0.01 0.13 -0.04 1.64 1.39 3i6sB1 LEU 670 HG -0.14 0.28 0.05 -0.04 1.64 1.79 3i6sB1 LEU 670 HD13 0.01 -0.02 0.07 -0.04 0.93 0.95 3i6sB1 LEU 670 HD23 -0.05 -0.00 0.06 -0.04 0.89 0.86 3i6sB1 GLU 671 H -0.10 0.23 0.26 -0.55 8.60 8.44 3i6sB1 GLU 671 HA 0.03 0.35 1.10 -0.75 4.29 5.02 3i6sB1 GLU 671 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 3i6sB1 GLU 671 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.88 3i6sB1 GLU 671 HG2 -0.02 -0.06 -0.30 -0.04 2.34 1.91 3i6sB1 GLU 671 HG3 0.01 0.10 0.01 -0.04 2.34 2.42 3i6sB1 GLN 672 H 0.08 0.64 0.39 -0.55 8.47 9.03 3i6sB1 GLN 672 HA -0.10 0.11 0.85 -0.75 4.36 4.47 3i6sB1 GLN 672 HB2 0.21 0.02 -0.14 -0.04 2.15 2.20 3i6sB1 GLN 672 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 3i6sB1 GLN 672 HG2 -0.14 0.05 -0.03 -0.04 2.40 2.23 3i6sB1 GLN 672 HG3 -1.10 0.04 -0.09 -0.04 2.39 1.19 3i6sB1 GLN 672 HE21 -0.00 -0.04 0.08 -0.04 6.97 6.97 3i6sB1 GLN 672 HE22 -0.21 0.09 0.07 -0.04 7.69 7.60 3i6sB1 LYS 673 H -0.33 0.22 0.20 -0.55 8.42 7.96 3i6sB1 LYS 673 HA -0.20 0.32 1.18 -0.75 4.32 4.87 3i6sB1 LYS 673 HB2 -0.10 -0.06 0.10 -0.04 1.87 1.77 3i6sB1 LYS 673 HB3 -0.05 0.04 -0.06 -0.04 1.79 1.67 3i6sB1 LYS 673 HG2 -0.03 0.08 -0.05 -0.04 1.46 1.42 3i6sB1 LYS 673 HG3 -0.05 -0.07 -0.26 -0.04 1.46 1.03 3i6sB1 LYS 673 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 3i6sB1 LYS 673 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.57 3i6sB1 LYS 673 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 3i6sB1 LYS 673 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 3i6sB1 PHE 674 H 0.06 0.88 0.38 -0.55 8.34 9.12 3i6sB1 PHE 674 HA 0.11 0.14 1.05 -0.75 4.62 5.17 3i6sB1 PHE 674 HB2 0.31 -0.07 0.07 -0.04 3.15 3.42 3i6sB1 PHE 674 HB3 0.31 0.10 0.02 -0.04 3.06 3.45 3i6sB1 PHE 674 HD2 0.09 0.02 -0.08 -0.04 7.28 7.27 3i6sB1 PHE 674 HE2 0.06 0.01 -0.09 -0.04 7.38 7.32 3i6sB1 PHE 674 HZ 0.06 0.02 -0.13 -0.04 7.32 7.23 3i6sB1 LYS 675 H 0.17 0.19 0.20 -0.55 8.42 8.43 3i6sB1 LYS 675 HA 0.03 0.26 1.10 -0.75 4.32 4.95 3i6sB1 LYS 675 HB2 0.04 -0.05 0.03 -0.04 1.87 1.85 3i6sB1 LYS 675 HB3 0.04 0.00 0.15 -0.04 1.79 1.94 3i6sB1 LYS 675 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.26 3i6sB1 LYS 675 HG3 -0.00 0.07 0.04 -0.04 1.46 1.53 3i6sB1 LYS 675 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3i6sB1 LYS 675 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 3i6sB1 LYS 675 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 3i6sB1 LYS 675 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3i6sB1 ARG 676 H -0.27 0.64 0.37 -0.55 8.46 8.65 3i6sB1 ARG 676 HA -0.05 0.17 0.92 -0.75 4.34 4.63 3i6sB1 ARG 676 HB2 -0.90 -0.05 -0.06 -0.04 1.90 0.85 3i6sB1 ARG 676 HB3 0.07 0.06 -0.13 -0.04 1.80 1.75 3i6sB1 ARG 676 HG2 0.22 -0.11 -0.46 -0.04 1.67 1.27 3i6sB1 ARG 676 HG3 0.31 0.04 -0.16 -0.04 1.67 1.82 3i6sB1 ARG 676 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 3i6sB1 ARG 676 HD3 -0.01 0.10 0.13 -0.04 3.22 3.39 3i6sB1 THR 677 H -0.04 0.25 0.17 -0.55 8.28 8.10 3i6sB1 THR 677 HA -0.13 0.20 1.02 -0.75 4.39 4.72 3i6sB1 THR 677 HB -0.07 0.01 0.09 -0.04 4.32 4.32 3i6sB1 THR 677 HG23 -0.08 -0.02 -0.24 -0.04 1.22 0.85 3i6sB1 VAL 678 H -0.16 0.84 0.30 -0.55 8.24 8.68 3i6sB1 VAL 678 HA -0.45 0.25 1.05 -0.75 4.13 4.22 3i6sB1 VAL 678 HB -0.60 -0.02 -0.27 -0.04 2.12 1.19 3i6sB1 VAL 678 HG13 -0.28 0.02 -0.09 -0.04 0.97 0.58 3i6sB1 VAL 678 HG23 -0.80 0.01 -0.29 -0.04 0.95 -0.18 3i6sB1 THR 679 H -0.29 0.51 0.31 -0.55 8.28 8.25 3i6sB1 THR 679 HA -0.09 0.24 1.01 -0.75 4.39 4.80 3i6sB1 THR 679 HB -0.11 0.01 -0.01 -0.04 4.32 4.17 3i6sB1 THR 679 HG23 -0.21 -0.01 0.08 -0.04 1.22 1.04 3i6sB1 ASN 680 H -0.19 0.61 0.16 -0.55 8.53 8.56 3i6sB1 ASN 680 HA -0.50 0.18 0.67 -0.75 4.76 4.35 3i6sB1 ASN 680 HB2 -1.33 0.04 -0.03 -0.04 2.88 1.52 3i6sB1 ASN 680 HB3 -0.26 0.02 0.14 -0.04 2.79 2.65 3i6sB1 ASN 680 HD21 -0.05 0.12 -0.15 -0.04 7.03 6.90 3i6sB1 ASN 680 HD22 -0.04 0.06 -0.40 -0.04 7.74 7.32 3i6sB1 VAL 681 H -0.27 0.67 0.28 -0.55 8.24 8.37 3i6sB1 VAL 681 HA -0.06 0.11 0.83 -0.75 4.13 4.26 3i6sB1 VAL 681 HB 0.13 0.04 0.09 -0.04 2.12 2.35 3i6sB1 VAL 681 HG13 -0.41 0.01 -0.16 -0.04 0.97 0.37 3i6sB1 VAL 681 HG23 -0.13 0.02 -0.39 -0.04 0.95 0.41 3i6sB1 GLY 682 H -0.17 0.17 -0.12 -0.55 8.43 7.77 3i6sB1 GLY 682 HA2 -0.02 0.13 0.31 -0.51 4.01 3.92 3i6sB1 GLY 682 HA3 -0.10 0.04 0.14 -0.51 4.01 3.58 3i6sB1 ALA 685 HA 0.10 -0.02 -0.09 -0.75 4.34 3.58 3i6sB1 ALA 685 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 3i6sB1 ALA 686 H 0.17 0.47 0.25 -0.55 8.40 8.74 3i6sB1 ALA 686 HA 0.02 0.03 0.51 -0.75 4.34 4.14 3i6sB1 ALA 686 HB3 -0.04 0.04 -0.19 -0.04 1.41 1.17 3i6sB1 THR 687 H -0.08 0.15 0.21 -0.55 8.28 8.02 3i6sB1 THR 687 HA 0.27 0.41 1.12 -0.75 4.39 5.44 3i6sB1 THR 687 HB 0.09 0.03 0.01 -0.04 4.32 4.41 3i6sB1 THR 687 HG23 0.04 0.00 -0.16 -0.04 1.22 1.06 3i6sB1 TYR 688 H 0.43 0.60 0.29 -0.55 8.29 9.06 3i6sB1 TYR 688 HA 0.20 0.26 0.90 -0.75 4.56 5.16 3i6sB1 TYR 688 HB2 0.49 -0.04 -0.08 -0.04 3.06 3.39 3i6sB1 TYR 688 HB3 0.64 0.03 -0.34 -0.04 2.98 3.27 3i6sB1 TYR 688 HD2 0.27 0.09 -0.53 -0.04 7.15 6.95 3i6sB1 TYR 688 HE2 -0.08 0.01 -0.27 -0.04 6.85 6.48 3i6sB1 LYS 689 H 0.17 0.63 0.23 -0.55 8.42 8.89 3i6sB1 LYS 689 HA 0.07 0.19 1.07 -0.75 4.32 4.90 3i6sB1 LYS 689 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 3i6sB1 LYS 689 HB3 -0.04 0.07 0.02 -0.04 1.79 1.80 3i6sB1 LYS 689 HG2 0.02 0.01 0.03 -0.04 1.46 1.47 3i6sB1 LYS 689 HG3 0.06 -0.09 -0.20 -0.04 1.46 1.20 3i6sB1 LYS 689 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3i6sB1 LYS 689 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3i6sB1 LYS 689 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 3i6sB1 LYS 689 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 3i6sB1 ALA 690 H -0.31 0.47 0.19 -0.55 8.40 8.21 3i6sB1 ALA 690 HA -1.08 0.24 0.65 -0.75 4.34 3.39 3i6sB1 ALA 690 HB3 -1.17 -0.02 -0.03 -0.04 1.41 0.15 3i6sB1 LYS 691 H -0.34 0.78 0.43 -0.55 8.42 8.73 3i6sB1 LYS 691 HA -0.16 0.12 0.95 -0.75 4.32 4.47 3i6sB1 LYS 691 HB2 -0.10 0.02 0.06 -0.04 1.87 1.81 3i6sB1 LYS 691 HB3 -0.10 -0.01 0.15 -0.04 1.79 1.79 3i6sB1 LYS 691 HG2 -0.07 0.03 -0.26 -0.04 1.46 1.12 3i6sB1 LYS 691 HG3 -0.07 -0.03 0.07 -0.04 1.46 1.38 3i6sB1 LYS 691 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 3i6sB1 LYS 691 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 3i6sB1 LYS 691 HE2 -0.03 0.02 -0.08 -0.04 2.99 2.86 3i6sB1 LYS 691 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 3i6sB1 LEU 692 H -0.12 0.17 0.15 -0.55 8.37 8.03 3i6sB1 LEU 692 HA -0.13 0.30 1.03 -0.75 4.35 4.80 3i6sB1 LEU 692 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 3i6sB1 LEU 692 HB3 -0.08 -0.01 -0.09 -0.04 1.64 1.43 3i6sB1 LEU 692 HG -0.14 0.05 -0.15 -0.04 1.64 1.36 3i6sB1 LEU 692 HD13 -0.29 0.08 -0.55 -0.04 0.93 0.13 3i6sB1 LEU 692 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.63 3i6sB1 LYS 693 H -0.06 0.65 0.20 -0.55 8.42 8.66 3i6sB1 LYS 693 HA -0.03 0.10 0.60 -0.75 4.32 4.23 3i6sB1 LYS 693 HB2 -0.03 0.04 -0.02 -0.04 1.87 1.82 3i6sB1 LYS 693 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 3i6sB1 LYS 693 HG2 -0.02 0.11 -0.19 -0.04 1.46 1.32 3i6sB1 LYS 693 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 3i6sB1 LYS 693 HD2 -0.01 -0.03 -0.07 -0.04 1.69 1.54 3i6sB1 LYS 693 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.61 3i6sB1 LYS 693 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 3i6sB1 LYS 693 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 3i6sB1 ALA 694 H -0.03 0.12 0.03 -0.55 8.40 7.98 3i6sB1 ALA 694 HA -0.02 0.09 0.43 -0.75 4.34 4.09 3i6sB1 ALA 694 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 3i6sB1 PRO 695 HA -0.01 0.33 0.21 -0.51 4.44 4.45 3i6sB1 PRO 695 HB2 -0.01 0.07 -0.26 -0.04 2.28 2.04 3i6sB1 PRO 695 HB3 -0.01 -0.08 -0.44 -0.04 2.02 1.46 3i6sB1 PRO 695 HG2 -0.03 -0.01 -0.25 -0.04 2.03 1.69 3i6sB1 PRO 695 HG3 -0.02 0.06 -0.34 -0.04 2.03 1.69 3i6sB1 PRO 695 HD2 -0.01 0.03 -0.04 -0.04 3.68 3.62 3i6sB1 PRO 695 HD3 -0.02 0.17 0.09 -0.04 3.65 3.85 3i6sB1 LYS 696 H -0.00 0.05 0.14 -0.55 8.42 8.06 3i6sB1 LYS 696 HA -0.01 0.04 0.43 -0.75 4.32 4.03 3i6sB1 LYS 696 HB2 -0.01 0.03 0.17 -0.04 1.87 2.03 3i6sB1 LYS 696 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 3i6sB1 LYS 696 HG2 -0.01 0.00 -0.02 -0.04 1.46 1.39 3i6sB1 LYS 696 HG3 -0.01 -0.04 0.13 -0.04 1.46 1.50 3i6sB1 LYS 696 HD2 -0.01 0.00 0.01 -0.04 1.69 1.65 3i6sB1 LYS 696 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3i6sB1 LYS 696 HE2 -0.01 0.02 0.06 -0.04 2.99 3.02 3i6sB1 LYS 696 HE3 -0.01 0.02 0.07 -0.04 2.99 3.03 3i6sB1 ASN 697 H -0.01 0.06 0.15 -0.55 8.53 8.18 3i6sB1 ASN 697 HA -0.01 -0.04 0.35 -0.75 4.76 4.30 3i6sB1 ASN 697 HB2 -0.03 0.06 -0.22 -0.04 2.88 2.66 3i6sB1 ASN 697 HB3 -0.03 0.01 0.22 -0.04 2.79 2.94 3i6sB1 ASN 697 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.90 3i6sB1 ASN 697 HD22 -0.05 0.05 -0.06 -0.04 7.74 7.64 3i6sB1 SER 698 H 0.01 0.26 -0.13 -0.55 8.46 8.05 3i6sB1 SER 698 HA 0.05 0.04 0.50 -0.75 4.49 4.32 3i6sB1 SER 698 HB2 0.13 0.02 0.10 -0.04 3.95 4.16 3i6sB1 SER 698 HB3 0.07 0.10 -0.29 -0.04 3.93 3.77 3i6sB1 THR 699 H 0.06 0.64 0.38 -0.55 8.28 8.81 3i6sB1 THR 699 HA 0.01 0.19 0.99 -0.75 4.39 4.83 3i6sB1 THR 699 HB 0.01 0.02 0.11 -0.04 4.32 4.41 3i6sB1 THR 699 HG23 0.01 0.01 -0.14 -0.04 1.22 1.05 3i6sB1 ILE 700 H -0.00 0.23 0.23 -0.55 8.25 8.16 3i6sB1 ILE 700 HA 0.03 0.43 1.08 -0.75 4.18 4.96 3i6sB1 ILE 700 HB -0.02 0.03 -0.01 -0.04 1.89 1.85 3i6sB1 ILE 700 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.29 3i6sB1 ILE 700 HG13 -0.05 0.00 -0.46 -0.04 1.21 0.66 3i6sB1 ILE 700 HG23 -0.00 0.00 -0.29 -0.04 0.93 0.60 3i6sB1 ILE 700 HD13 -0.07 -0.01 -0.22 -0.04 0.88 0.54 3i6sB1 SER 701 H 0.02 0.53 0.37 -0.55 8.46 8.84 3i6sB1 SER 701 HA -0.02 0.08 0.68 -0.75 4.49 4.48 3i6sB1 SER 701 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 3i6sB1 SER 701 HB3 0.00 0.04 -0.04 -0.04 3.93 3.89 3i6sB1 VAL 702 H -0.02 0.15 0.17 -0.55 8.24 8.00 3i6sB1 VAL 702 HA 0.11 0.41 1.17 -0.75 4.13 5.06 3i6sB1 VAL 702 HB -0.06 -0.03 -0.10 -0.04 2.12 1.88 3i6sB1 VAL 702 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.59 3i6sB1 VAL 702 HG23 0.22 0.03 -0.12 -0.04 0.95 1.04 3i6sB1 SER 703 H 0.23 0.32 0.17 -0.55 8.46 8.64 3i6sB1 SER 703 HA 0.10 -0.17 0.34 -0.75 4.49 4.00 3i6sB1 SER 703 HB2 0.06 0.13 -0.08 -0.04 3.95 4.02 3i6sB1 SER 703 HB3 0.10 0.02 -0.05 -0.04 3.93 3.96 3i6sB1 PRO 704 HA 0.09 0.06 0.42 -0.51 4.44 4.50 3i6sB1 PRO 704 HB2 0.10 -0.03 0.16 -0.04 2.28 2.47 3i6sB1 PRO 704 HB3 0.07 0.01 0.21 -0.04 2.02 2.26 3i6sB1 PRO 704 HG2 0.15 0.07 0.07 -0.04 2.03 2.28 3i6sB1 PRO 704 HG3 0.06 0.03 0.20 -0.04 2.03 2.29 3i6sB1 PRO 704 HD2 0.20 0.23 0.68 -0.04 3.68 4.74 3i6sB1 PRO 704 HD3 0.10 0.04 0.23 -0.04 3.65 3.99 3i6sB1 GLN 705 H 0.06 0.14 0.16 -0.55 8.47 8.28 3i6sB1 GLN 705 HA 0.00 0.16 0.59 -0.75 4.36 4.35 3i6sB1 GLN 705 HB2 0.01 -0.03 0.12 -0.04 2.15 2.21 3i6sB1 GLN 705 HB3 -0.04 0.04 0.19 -0.04 2.02 2.18 3i6sB1 GLN 705 HG2 -0.04 0.02 0.05 -0.04 2.40 2.39 3i6sB1 GLN 705 HG3 0.01 0.03 -0.03 -0.04 2.39 2.37 3i6sB1 GLN 705 HE21 0.00 -0.03 0.05 -0.04 6.97 6.95 3i6sB1 GLN 705 HE22 0.01 0.10 0.08 -0.04 7.69 7.84 3i6sB1 ILE 706 H 0.14 0.11 -0.24 -0.55 8.25 7.71 3i6sB1 ILE 706 HA 0.23 0.34 0.97 -0.75 4.18 4.96 3i6sB1 ILE 706 HB 0.07 -0.09 -0.01 -0.04 1.89 1.83 3i6sB1 ILE 706 HG12 0.06 0.13 -0.04 -0.04 1.49 1.60 3i6sB1 ILE 706 HG13 0.04 -0.17 -0.56 -0.04 1.21 0.48 3i6sB1 ILE 706 HG23 0.09 0.01 -0.20 -0.04 0.93 0.78 3i6sB1 ILE 706 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3i6sB1 LEU 707 H 0.33 0.67 0.25 -0.55 8.37 9.07 3i6sB1 LEU 707 HA -0.03 0.16 0.99 -0.75 4.35 4.72 3i6sB1 LEU 707 HB2 0.24 -0.06 0.04 -0.04 1.64 1.82 3i6sB1 LEU 707 HB3 -0.21 0.06 -0.09 -0.04 1.64 1.37 3i6sB1 LEU 707 HG 0.39 -0.05 -0.40 -0.04 1.64 1.54 3i6sB1 LEU 707 HD13 -0.76 0.01 -0.23 -0.04 0.93 -0.09 3i6sB1 LEU 707 HD23 0.05 0.08 -0.18 -0.04 0.89 0.80 3i6sB1 VAL 708 H -0.16 0.18 0.14 -0.55 8.24 7.85 3i6sB1 VAL 708 HA 0.06 0.15 0.94 -0.75 4.13 4.51 3i6sB1 VAL 708 HB -0.07 -0.01 0.05 -0.04 2.12 2.05 3i6sB1 VAL 708 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 3i6sB1 VAL 708 HG23 0.01 0.00 -0.10 -0.04 0.95 0.81 3i6sB1 PHE 709 H 0.18 0.51 0.27 -0.55 8.34 8.75 3i6sB1 PHE 709 HA 0.01 0.11 0.96 -0.75 4.62 4.95 3i6sB1 PHE 709 HB2 0.07 0.13 0.15 -0.04 3.15 3.45 3i6sB1 PHE 709 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.97 3i6sB1 PHE 709 HD2 0.09 0.04 -0.20 -0.04 7.28 7.16 3i6sB1 PHE 709 HE2 -0.10 0.02 -0.21 -0.04 7.38 7.04 3i6sB1 PHE 709 HZ -0.26 0.07 -0.15 -0.04 7.32 6.95 3i6sB1 LYS 710 H 0.07 0.15 0.15 -0.55 8.42 8.24 3i6sB1 LYS 710 HA 0.06 0.08 0.56 -0.75 4.32 4.26 3i6sB1 LYS 710 HB2 0.04 -0.02 0.18 -0.04 1.87 2.03 3i6sB1 LYS 710 HB3 0.04 0.04 -0.01 -0.04 1.79 1.81 3i6sB1 LYS 710 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 3i6sB1 LYS 710 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 3i6sB1 LYS 710 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 3i6sB1 LYS 710 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3i6sB1 LYS 710 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3i6sB1 LYS 710 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3i6sB1 ASN 711 H 0.11 0.12 0.08 -0.55 8.53 8.30 3i6sB1 ASN 711 HA 0.06 0.32 0.44 -0.75 4.76 4.83 3i6sB1 ASN 711 HB2 0.03 -0.03 0.09 -0.04 2.88 2.93 3i6sB1 ASN 711 HB3 0.04 0.17 0.12 -0.04 2.79 3.08 3i6sB1 ASN 711 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.89 3i6sB1 ASN 711 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 3i6sB1 LYS 712 H 0.03 0.16 0.07 -0.55 8.42 8.13 3i6sB1 LYS 712 HA -0.01 0.04 0.29 -0.75 4.32 3.88 3i6sB1 LYS 712 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 3i6sB1 LYS 712 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 3i6sB1 LYS 712 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.37 3i6sB1 LYS 712 HG3 0.00 0.04 0.09 -0.04 1.46 1.55 3i6sB1 LYS 712 HD2 0.04 0.00 -0.04 -0.04 1.69 1.65 3i6sB1 LYS 712 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 3i6sB1 LYS 712 HE2 0.09 -0.02 0.02 -0.04 2.99 3.03 3i6sB1 LYS 712 HE3 0.05 -0.00 -0.13 -0.04 2.99 2.86 3i6sB1 ASN 713 H -0.05 0.79 0.36 -0.55 8.53 9.08 3i6sB1 ASN 713 HA -0.05 0.03 0.36 -0.75 4.76 4.35 3i6sB1 ASN 713 HB2 0.01 0.24 -0.10 -0.04 2.88 2.99 3i6sB1 ASN 713 HB3 -0.00 -0.07 0.07 -0.04 2.79 2.75 3i6sB1 ASN 713 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 3i6sB1 ASN 713 HD22 -0.02 0.01 0.02 -0.04 7.74 7.70 3i6sB1 GLU 714 H 0.05 0.48 -0.47 -0.55 8.60 8.12 3i6sB1 GLU 714 HA 0.05 -0.01 0.54 -0.75 4.29 4.11 3i6sB1 GLU 714 HB2 0.10 0.03 0.19 -0.04 2.09 2.37 3i6sB1 GLU 714 HB3 0.29 -0.04 0.14 -0.04 1.99 2.34 3i6sB1 GLU 714 HG2 0.08 0.15 -0.12 -0.04 2.34 2.41 3i6sB1 GLU 714 HG3 0.03 -0.02 0.15 -0.04 2.34 2.46 3i6sB1 LYS 715 H 0.03 0.10 0.27 -0.55 8.42 8.27 3i6sB1 LYS 715 HA 0.08 0.25 1.03 -0.75 4.32 4.93 3i6sB1 LYS 715 HB2 -0.01 -0.06 0.07 -0.04 1.87 1.83 3i6sB1 LYS 715 HB3 -0.03 -0.02 -0.06 -0.04 1.79 1.64 3i6sB1 LYS 715 HG2 -0.05 0.02 -0.12 -0.04 1.46 1.27 3i6sB1 LYS 715 HG3 -0.02 0.10 -0.02 -0.04 1.46 1.47 3i6sB1 LYS 715 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3i6sB1 LYS 715 HD3 -0.05 -0.02 -0.09 -0.04 1.68 1.48 3i6sB1 LYS 715 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 3i6sB1 LYS 715 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.93 3i6sB1 GLN 716 H 0.03 0.57 0.25 -0.55 8.47 8.78 3i6sB1 GLN 716 HA -0.09 0.08 0.85 -0.75 4.36 4.44 3i6sB1 GLN 716 HB2 -0.49 -0.00 -0.20 -0.04 2.15 1.42 3i6sB1 GLN 716 HB3 -0.15 0.01 -0.01 -0.04 2.02 1.84 3i6sB1 GLN 716 HG2 -0.35 -0.08 0.04 -0.04 2.40 1.97 3i6sB1 GLN 716 HG3 -0.15 0.01 0.18 -0.04 2.39 2.38 3i6sB1 GLN 716 HE21 -0.22 -0.03 0.13 -0.04 6.97 6.81 3i6sB1 GLN 716 HE22 -0.21 -0.10 0.16 -0.04 7.69 7.49 3i6sB1 SER 717 H -0.04 0.13 0.23 -0.55 8.46 8.23 3i6sB1 SER 717 HA -0.09 0.26 1.21 -0.75 4.49 5.12 3i6sB1 SER 717 HB2 -0.02 -0.06 0.08 -0.04 3.95 3.91 3i6sB1 SER 717 HB3 -0.05 0.10 0.14 -0.04 3.93 4.07 3i6sB1 TYR 718 H -0.21 0.67 0.45 -0.55 8.29 8.65 3i6sB1 TYR 718 HA 0.07 0.15 0.69 -0.75 4.56 4.72 3i6sB1 TYR 718 HB2 0.24 0.00 -0.07 -0.04 3.06 3.19 3i6sB1 TYR 718 HB3 0.04 0.05 -0.27 -0.04 2.98 2.77 3i6sB1 TYR 718 HD2 -0.06 -0.02 -0.40 -0.04 7.15 6.63 3i6sB1 TYR 718 HE2 -0.03 -0.00 -0.25 -0.04 6.85 6.52 3i6sB1 THR 719 H 0.37 0.56 0.34 -0.55 8.28 9.00 3i6sB1 THR 719 HA 0.15 0.33 1.23 -0.75 4.39 5.34 3i6sB1 THR 719 HB 0.12 -0.04 0.11 -0.04 4.32 4.48 3i6sB1 THR 719 HG23 0.08 0.01 -0.20 -0.04 1.22 1.07 3i6sB1 LEU 720 H 0.29 0.53 0.32 -0.55 8.37 8.97 3i6sB1 LEU 720 HA 0.17 0.22 1.04 -0.75 4.35 5.03 3i6sB1 LEU 720 HB2 0.17 0.01 -0.04 -0.04 1.64 1.74 3i6sB1 LEU 720 HB3 0.13 -0.02 0.07 -0.04 1.64 1.78 3i6sB1 LEU 720 HG 0.05 -0.01 -0.31 -0.04 1.64 1.33 3i6sB1 LEU 720 HD13 -0.07 0.03 -0.16 -0.04 0.93 0.68 3i6sB1 LEU 720 HD23 -0.69 0.00 -0.20 -0.04 0.89 -0.04 3i6sB1 THR 721 H 0.07 0.59 0.37 -0.55 8.28 8.75 3i6sB1 THR 721 HA 0.02 0.31 1.18 -0.75 4.39 5.15 3i6sB1 THR 721 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 3i6sB1 THR 721 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.18 3i6sB1 ILE 722 H 0.08 0.51 0.33 -0.55 8.25 8.61 3i6sB1 ILE 722 HA 0.09 0.33 1.22 -0.75 4.18 5.06 3i6sB1 ILE 722 HB 0.20 -0.07 -0.05 -0.04 1.89 1.93 3i6sB1 ILE 722 HG12 0.13 0.02 -0.20 -0.04 1.49 1.40 3i6sB1 ILE 722 HG13 0.13 -0.02 -0.35 -0.04 1.21 0.93 3i6sB1 ILE 722 HG23 0.06 0.00 -0.19 -0.04 0.93 0.77 3i6sB1 ILE 722 HD13 0.66 0.03 -0.13 -0.04 0.88 1.40 3i6sB1 ARG 723 H 0.11 0.78 0.37 -0.55 8.46 9.17 3i6sB1 ARG 723 HA 0.09 0.29 1.14 -0.75 4.34 5.10 3i6sB1 ARG 723 HB2 0.04 -0.10 0.17 -0.04 1.90 1.97 3i6sB1 ARG 723 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 3i6sB1 ARG 723 HG2 0.03 0.04 -0.24 -0.04 1.67 1.46 3i6sB1 ARG 723 HG3 0.04 0.02 -0.22 -0.04 1.67 1.48 3i6sB1 ARG 723 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.06 3i6sB1 ARG 723 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 3i6sB1 TYR 724 H -0.17 0.69 0.32 -0.55 8.29 8.58 3i6sB1 TYR 724 HA -0.02 0.22 0.97 -0.75 4.56 4.97 3i6sB1 TYR 724 HB2 -0.02 0.07 0.03 -0.04 3.06 3.09 3i6sB1 TYR 724 HB3 0.02 0.01 -0.26 -0.04 2.98 2.71 3i6sB1 TYR 724 HD2 0.03 -0.04 -0.42 -0.04 7.15 6.69 3i6sB1 TYR 724 HE2 0.17 -0.00 -0.42 -0.04 6.85 6.56 3i6sB1 ILE 725 H 0.03 0.47 0.22 -0.55 8.25 8.42 3i6sB1 ILE 725 HA -0.19 0.09 0.68 -0.75 4.18 4.01 3i6sB1 ILE 725 HB -0.08 -0.06 -0.20 -0.04 1.89 1.50 3i6sB1 ILE 725 HG12 -0.11 0.27 -0.23 -0.04 1.49 1.38 3i6sB1 ILE 725 HG13 -0.03 -0.08 -0.30 -0.04 1.21 0.76 3i6sB1 ILE 725 HG23 -0.07 0.03 -0.03 -0.04 0.93 0.82 3i6sB1 ILE 725 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.65 3i6sB1 GLY 726 H -0.28 0.07 0.04 -0.55 8.43 7.71 3i6sB1 GLY 726 HA2 -1.17 0.20 0.50 -0.51 4.01 3.03 3i6sB1 GLY 726 HA3 -1.68 0.03 0.28 -0.51 4.01 2.13 3i6sB1 ASP 727 H -0.63 0.16 0.13 -0.55 8.40 7.52 3i6sB1 ASP 727 HA -1.36 0.12 0.38 -0.75 4.63 3.02 3i6sB1 ASP 727 HB2 -0.22 -0.03 0.05 -0.04 2.71 2.46 3i6sB1 ASP 727 HB3 -0.33 0.12 -0.14 -0.04 2.70 2.32 3i6sB1 SER 731 HA 0.03 -0.07 0.23 -0.75 4.49 3.93 3i6sB1 SER 731 HB2 0.01 -0.00 -0.15 -0.04 3.95 3.76 3i6sB1 SER 731 HB3 0.03 -0.12 -0.02 -0.04 3.93 3.78 3i6sB1 ARG 732 H 0.03 0.11 0.05 -0.55 8.46 8.10 3i6sB1 ARG 732 HA 0.08 0.27 0.94 -0.75 4.34 4.87 3i6sB1 ARG 732 HB2 0.01 -0.11 0.19 -0.04 1.90 1.94 3i6sB1 ARG 732 HB3 0.01 0.11 0.10 -0.04 1.80 1.97 3i6sB1 ARG 732 HG2 -0.02 -0.04 0.01 -0.04 1.67 1.59 3i6sB1 ARG 732 HG3 0.01 0.06 -0.05 -0.04 1.67 1.65 3i6sB1 ARG 732 HD2 0.01 0.09 -0.09 -0.04 3.22 3.19 3i6sB1 ARG 732 HD3 0.02 -0.16 0.02 -0.04 3.22 3.06 3i6sB1 ASN 733 H 0.04 0.16 0.14 -0.55 8.53 8.33 3i6sB1 ASN 733 HA 0.01 0.12 0.72 -0.75 4.76 4.86 3i6sB1 ASN 733 HB2 0.00 0.05 0.02 -0.04 2.88 2.91 3i6sB1 ASN 733 HB3 -0.00 -0.13 0.09 -0.04 2.79 2.71 3i6sB1 ASN 733 HD21 -0.02 -0.06 -0.19 -0.04 7.03 6.72 3i6sB1 ASN 733 HD22 -0.01 0.25 -0.16 -0.04 7.74 7.78 3i6sB1 VAL 734 H -0.00 0.13 0.29 -0.55 8.24 8.11 3i6sB1 VAL 734 HA -0.00 0.41 1.31 -0.75 4.13 5.09 3i6sB1 VAL 734 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 3i6sB1 VAL 734 HG13 0.00 -0.00 0.06 -0.04 0.97 0.98 3i6sB1 VAL 734 HG23 0.01 0.03 -0.03 -0.04 0.95 0.92 3i6sB1 GLY 735 H -0.00 0.67 0.43 -0.55 8.43 8.98 3i6sB1 GLY 735 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 3i6sB1 GLY 735 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 3i6sB1 SER 736 H -0.02 0.55 0.38 -0.55 8.46 8.82 3i6sB1 SER 736 HA 0.03 0.11 0.66 -0.75 4.49 4.53 3i6sB1 SER 736 HB2 0.04 0.07 -0.00 -0.04 3.95 4.01 3i6sB1 SER 736 HB3 0.02 0.10 -0.17 -0.04 3.93 3.84 3i6sB1 ILE 737 H 0.06 0.74 0.29 -0.55 8.25 8.79 3i6sB1 ILE 737 HA -0.12 0.24 0.80 -0.75 4.18 4.34 3i6sB1 ILE 737 HB -0.13 -0.04 -0.09 -0.04 1.89 1.58 3i6sB1 ILE 737 HG12 -0.25 0.01 -0.44 -0.04 1.49 0.77 3i6sB1 ILE 737 HG13 -0.50 0.05 -0.12 -0.04 1.21 0.59 3i6sB1 ILE 737 HG23 0.18 0.02 -0.02 -0.04 0.93 1.06 3i6sB1 ILE 737 HD13 -0.46 -0.03 -0.19 -0.04 0.88 0.16 3i6sB1 THR 738 H -0.14 0.55 0.26 -0.55 8.28 8.39 3i6sB1 THR 738 HA 0.13 0.42 1.06 -0.75 4.39 5.24 3i6sB1 THR 738 HB -0.02 -0.10 0.04 -0.04 4.32 4.21 3i6sB1 THR 738 HG23 0.09 0.01 -0.35 -0.04 1.22 0.93 3i6sB1 TRP 739 H 0.37 0.81 0.22 -0.55 7.97 8.82 3i6sB1 TRP 739 HA 0.07 0.19 0.83 -0.75 4.62 4.95 3i6sB1 TRP 739 HB2 -0.05 0.11 0.08 -0.04 3.23 3.33 3i6sB1 TRP 739 HB3 -0.09 -0.06 -0.08 -0.04 3.23 2.96 3i6sB1 TRP 739 HD1 0.20 -0.14 -0.45 -0.04 7.22 6.79 3i6sB1 TRP 739 HE1 -0.02 -0.04 -0.38 -0.04 10.20 9.72 3i6sB1 TRP 739 HE3 0.01 0.13 -0.24 -0.04 7.59 7.45 3i6sB1 TRP 739 HZ2 -0.44 0.08 -0.23 -0.04 7.44 6.81 3i6sB1 TRP 739 HZ3 -0.22 0.04 -0.23 -0.04 7.13 6.68 3i6sB1 TRP 739 HH2 -2.00 -0.05 -0.23 -0.04 7.19 4.87 3i6sB1 VAL 740 H 0.09 0.53 0.13 -0.55 8.24 8.44 3i6sB1 VAL 740 HA 0.24 0.26 0.88 -0.75 4.13 4.76 3i6sB1 VAL 740 HB 0.08 0.01 0.02 -0.04 2.12 2.18 3i6sB1 VAL 740 HG13 0.00 -0.00 0.07 -0.04 0.97 1.00 3i6sB1 VAL 740 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 3i6sB1 GLU 741 H 0.17 0.70 0.23 -0.55 8.60 9.15 3i6sB1 GLU 741 HA -0.43 0.12 0.59 -0.75 4.29 3.82 3i6sB1 GLU 741 HB2 -0.27 0.04 0.01 -0.04 2.09 1.82 3i6sB1 GLU 741 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.79 3i6sB1 GLU 741 HG2 -0.13 -0.14 -0.33 -0.04 2.34 1.69 3i6sB1 GLU 741 HG3 -0.49 0.02 -0.02 -0.04 2.34 1.81 3i6sB1 GLN 742 H -0.12 0.42 0.34 -0.55 8.47 8.56 3i6sB1 GLN 742 HA -0.01 0.16 0.55 -0.75 4.36 4.30 3i6sB1 GLN 742 HB2 -0.02 -0.07 0.14 -0.04 2.15 2.16 3i6sB1 GLN 742 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.99 3i6sB1 GLN 742 HG2 0.01 0.05 -0.02 -0.04 2.40 2.41 3i6sB1 GLN 742 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.25 3i6sB1 GLN 742 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 3i6sB1 GLN 742 HE22 0.04 0.25 0.02 -0.04 7.69 7.96 3i6sB1 ASN 743 H -0.06 0.05 0.04 -0.55 8.53 8.01 3i6sB1 ASN 743 HA -0.01 0.23 0.91 -0.75 4.76 5.14 3i6sB1 ASN 743 HB2 -0.02 -0.06 0.16 -0.04 2.88 2.92 3i6sB1 ASN 743 HB3 -0.01 0.04 0.26 -0.04 2.79 3.05 3i6sB1 ASN 743 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 3i6sB1 ASN 743 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 3i6sB1 GLY 744 H -0.02 0.52 -0.46 -0.55 8.43 7.92 3i6sB1 GLY 744 HA2 -0.00 0.09 0.40 -0.51 4.01 3.99 3i6sB1 GLY 744 HA3 0.02 0.00 0.27 -0.51 4.01 3.79 3i6sB1 ASN 745 H -0.06 0.15 0.09 -0.55 8.53 8.16 3i6sB1 ASN 745 HA -0.01 0.30 0.92 -0.75 4.76 5.21 3i6sB1 ASN 745 HB2 -0.09 -0.00 0.08 -0.04 2.88 2.83 3i6sB1 ASN 745 HB3 -0.04 0.04 0.18 -0.04 2.79 2.93 3i6sB1 ASN 745 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 3i6sB1 ASN 745 HD22 -0.04 0.01 -0.02 -0.04 7.74 7.65 3i6sB1 HIS 746 H 0.11 -0.02 -0.13 -0.55 8.41 7.82 3i6sB1 HIS 746 HA 0.09 0.22 0.66 -0.75 4.63 4.86 3i6sB1 HIS 746 HB2 0.16 -0.13 0.04 -0.04 3.26 3.29 3i6sB1 HIS 746 HB3 0.27 0.11 -0.09 -0.04 3.20 3.45 3i6sB1 HIS 746 HD2 0.09 0.22 -0.31 -0.04 6.97 6.92 3i6sB1 HIS 746 HE1 0.05 0.02 -0.04 -0.04 7.75 7.74 3i6sB1 SER 747 H 0.21 0.32 0.10 -0.55 8.46 8.55 3i6sB1 SER 747 HA 0.22 0.11 0.74 -0.75 4.49 4.80 3i6sB1 SER 747 HB2 0.10 -0.00 -0.19 -0.04 3.95 3.82 3i6sB1 SER 747 HB3 0.09 0.06 0.11 -0.04 3.93 4.15 3i6sB1 VAL 748 H 0.24 0.51 0.11 -0.55 8.24 8.55 3i6sB1 VAL 748 HA 0.13 0.31 0.87 -0.75 4.13 4.69 3i6sB1 VAL 748 HB 0.17 -0.17 0.22 -0.04 2.12 2.30 3i6sB1 VAL 748 HG13 0.10 0.02 -0.11 -0.04 0.97 0.94 3i6sB1 VAL 748 HG23 -0.07 0.06 0.02 -0.04 0.95 0.91 3i6sB1 ARG 749 H 0.13 0.73 0.39 -0.55 8.46 9.16 3i6sB1 ARG 749 HA 0.15 0.09 0.96 -0.75 4.34 4.79 3i6sB1 ARG 749 HB2 0.08 -0.10 -0.09 -0.04 1.90 1.75 3i6sB1 ARG 749 HB3 0.08 0.23 0.10 -0.04 1.80 2.16 3i6sB1 ARG 749 HG2 0.07 0.02 -0.37 -0.04 1.67 1.35 3i6sB1 ARG 749 HG3 0.06 -0.15 -0.16 -0.04 1.67 1.38 3i6sB1 ARG 749 HD2 0.04 -0.08 -0.09 -0.04 3.22 3.05 3i6sB1 ARG 749 HD3 0.05 0.20 -0.08 -0.04 3.22 3.35 3i6sB1 SER 750 H 0.16 0.44 0.29 -0.55 8.46 8.80 3i6sB1 SER 750 HA 0.07 0.33 0.92 -0.75 4.49 5.06 3i6sB1 SER 750 HB2 0.40 -0.08 0.08 -0.04 3.95 4.31 3i6sB1 SER 750 HB3 0.26 -0.02 -0.13 -0.04 3.93 4.00 3i6sB1 PRO 751 HA 0.06 0.13 0.78 -0.51 4.44 4.90 3i6sB1 PRO 751 HB2 0.03 -0.04 -0.03 -0.04 2.28 2.20 3i6sB1 PRO 751 HB3 0.03 0.10 0.08 -0.04 2.02 2.19 3i6sB1 PRO 751 HG2 0.02 -0.09 0.03 -0.04 2.03 1.95 3i6sB1 PRO 751 HG3 0.02 0.09 -0.09 -0.04 2.03 2.01 3i6sB1 PRO 751 HD2 0.01 0.29 0.37 -0.04 3.68 4.31 3i6sB1 PRO 751 HD3 0.04 0.24 0.10 -0.04 3.65 3.98 3i6sB1 ILE 752 H 0.04 0.71 0.37 -0.55 8.25 8.81 3i6sB1 ILE 752 HA 0.08 0.25 0.90 -0.75 4.18 4.65 3i6sB1 ILE 752 HB -0.01 -0.11 -0.19 -0.04 1.89 1.54 3i6sB1 ILE 752 HG12 -0.07 0.05 -0.30 -0.04 1.49 1.13 3i6sB1 ILE 752 HG13 0.04 -0.00 -0.55 -0.04 1.21 0.65 3i6sB1 ILE 752 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.58 3i6sB1 ILE 752 HD13 -0.13 -0.00 -0.30 -0.04 0.88 0.40 3i6sB1 VAL 753 H -0.02 0.52 0.25 -0.55 8.24 8.45 3i6sB1 VAL 753 HA -0.02 0.37 1.05 -0.75 4.13 4.78 3i6sB1 VAL 753 HB -0.01 -0.02 -0.19 -0.04 2.12 1.86 3i6sB1 VAL 753 HG13 -0.03 0.00 -0.08 -0.04 0.97 0.82 3i6sB1 VAL 753 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 3i6sB1 THR 754 H -0.02 0.50 0.28 -0.55 8.28 8.49 3i6sB1 THR 754 HA -0.09 0.20 0.99 -0.75 4.39 4.73 3i6sB1 THR 754 HB 0.09 0.05 0.07 -0.04 4.32 4.48 3i6sB1 THR 754 HG23 -0.16 0.01 -0.10 -0.04 1.22 0.93 3i6sB1 SER 755 H 0.04 0.55 0.28 -0.55 8.46 8.79 3i6sB1 SER 755 HA -0.04 0.17 0.64 -0.75 4.49 4.51 3i6sB1 SER 755 HB2 -0.06 0.04 -0.27 -0.04 3.95 3.63 3i6sB1 SER 755 HB3 -0.09 -0.07 -0.19 -0.04 3.93 3.53 3i6sB1 PRO 756 HA -1.16 0.25 0.61 -0.51 4.44 3.64 3i6sB1 PRO 756 HB2 -0.15 -0.03 -0.18 -0.04 2.28 1.88 3i6sB1 PRO 756 HB3 -0.17 0.00 0.03 -0.04 2.02 1.84 3i6sB1 PRO 756 HG2 -0.05 0.02 -0.01 -0.04 2.03 1.94 3i6sB1 PRO 756 HG3 -0.02 0.11 0.02 -0.04 2.03 2.09 3i6sB1 PRO 756 HD2 -0.13 0.07 0.13 -0.04 3.68 3.71 3i6sB1 PRO 756 HD3 -0.07 0.25 0.08 -0.04 3.65 3.86 3i6sB1 ILE 757 H -0.19 0.32 0.06 -0.55 8.25 7.89 3i6sB1 ILE 757 HA -0.12 0.15 0.75 -0.75 4.18 4.21 3i6sB1 ILE 757 HB -0.03 -0.13 0.03 -0.04 1.89 1.72 3i6sB1 ILE 757 HG12 -0.06 0.07 -0.14 -0.04 1.49 1.32 3i6sB1 ILE 757 HG13 -0.08 -0.06 -0.34 -0.04 1.21 0.69 3i6sB1 ILE 757 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 3i6sB1 ILE 757 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 3i6sB1 ILE 758 H -0.10 0.20 -0.01 -0.55 8.25 7.79 3i6sB1 ILE 758 HA -0.04 0.14 0.68 -0.75 4.18 4.21 3i6sB1 ILE 758 HB -0.05 -0.01 0.00 -0.04 1.89 1.79 3i6sB1 ILE 758 HG12 -0.12 -0.04 -0.08 -0.04 1.49 1.22 3i6sB1 ILE 758 HG13 -0.13 0.07 -0.37 -0.04 1.21 0.73 3i6sB1 ILE 758 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 3i6sB1 ILE 758 HD13 -0.11 0.03 -0.16 -0.04 0.88 0.61 3i6sB1 GLU 759 H -0.01 0.10 0.08 -0.55 8.60 8.23 3i6sB1 GLU 759 HA 0.00 -0.02 0.41 -0.75 4.29 3.93 3i6sB1 GLU 759 HB2 0.04 0.00 0.11 -0.04 2.09 2.21 3i6sB1 GLU 759 HB3 0.07 0.09 -0.02 -0.04 1.99 2.09 3i6sB1 GLU 759 HG2 0.02 -0.04 0.08 -0.04 2.34 2.37 3i6sB1 GLU 759 HG3 0.04 0.00 0.05 -0.04 2.34 2.40 3i6sB1 VAL 760 H -0.01 0.05 0.21 -0.55 8.24 7.94 3i6sB1 VAL 760 HA -0.27 0.18 0.82 -0.75 4.13 4.10 3i6sB1 VAL 760 HB -0.01 -0.04 0.08 -0.04 2.12 2.10 3i6sB1 VAL 760 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 3i6sB1 VAL 760 HG23 -0.13 0.04 -0.05 -0.04 0.95 0.77 3i6sB1 TRP 761 H -0.15 0.71 0.15 -0.55 7.97 8.12 3i6sB1 TRP 761 HA 0.05 0.19 0.47 -0.75 4.62 4.58 3i6sB1 TRP 761 HB2 0.01 0.09 -0.20 -0.04 3.23 3.09 3i6sB1 TRP 761 HB3 0.03 -0.05 -0.42 -0.04 3.23 2.75 3i6sB1 TRP 761 HD1 0.12 0.09 -0.24 -0.04 7.22 7.15 3i6sB1 TRP 761 HE1 0.23 0.10 -0.04 -0.04 10.20 10.45 3i6sB1 TRP 761 HE3 -0.02 0.22 -0.10 -0.04 7.59 7.65 3i6sB1 TRP 761 HZ2 -0.16 0.19 0.01 -0.04 7.44 7.44 3i6sB1 TRP 761 HZ3 -0.06 -0.02 0.04 -0.04 7.13 7.04 3i6sB1 TRP 761 HH2 -0.16 0.26 0.03 -0.04 7.19 7.28